Li4V7O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(3), and one O(4) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are seven inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(5)O6 octahedra, and edges with three equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fifth V site, V(5) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the sixth V site, V(6) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the seventh V site, V(7) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one V(4) atom to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(12)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid, edges with two equivalent O(4)Li2V3 square pyramids, and edges with two equivalent O(8)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(4), one V(5), and one V(6) atom to form OLi2V4 octahedra that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(12)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(11)Li2V4 octahedra,  an edgeedge with one O(5)LiV4 square pyramid, edges with two equivalent O(3)LiV4 square pyramids, and edges with two equivalent O(9)LiV4 square pyramids. The corner-sharing octahedral tilt angles range from 5-8°. In the third O site, O(3) is bonded to one Li(2), one V(1), one V(5), one V(6), and one V(7) atom to form OLiV4 square pyramids that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid, corners with two equivalent O(4)Li2V3 square pyramids, corners with two equivalent O(5)LiV4 square pyramids,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(12)Li3V3 octahedra, edges with two equivalent O(11)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(5)LiV4 square pyramid, and  an edgeedge with one O(9)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one V(2), one V(3), and one V(7) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent O(3)LiV4 square pyramids,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(12)Li3V3 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid, and  an edgeedge with one O(8)Li2V3 square pyramid. The corner-sharing octahedral tilt angles range from 2-3°. In the fifth O site, O(5) is bonded to one Li(4), one V(1), one V(5), one V(6), and one V(7) atom to form OLiV4 square pyramids that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid, corners with two equivalent O(3)LiV4 square pyramids, corners with two equivalent O(9)LiV4 square pyramids,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(11)Li2V4 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one O(3)LiV4 square pyramid, and  an edgeedge with one O(9)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one V(2), one V(3), and one V(7) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid, corners with two equivalent O(4)Li2V3 square pyramids, corners with two equivalent O(8)Li2V3 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra, edges with two equivalent O(12)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(8)Li2V3 square pyramid, and  an edgeedge with one O(5)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one V(2), one V(3), and one V(4) atom to form OLi3V3 octahedra that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(12)Li3V3 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(9)LiV4 square pyramid, edges with two equivalent O(6)Li2V3 square pyramids, and edges with two equivalent O(8)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one V(2), one V(3), and one V(4) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent O(9)LiV4 square pyramids,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(12)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid, and  an edgeedge with one O(6)Li2V3 square pyramid. The corner-sharing octahedral tilt angles range from 6-8°. In the ninth O site, O(9) is bonded to one Li(4), one V(1), one V(4), one V(5), and one V(6) atom to form OLiV4 square pyramids that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid, corners with two equivalent O(8)Li2V3 square pyramids, corners with two equivalent O(5)LiV4 square pyramids,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(3)LiV4 square pyramid, and  an edgeedge with one O(5)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 2-8°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one V(1), one V(4), one V(5), and one V(6) atom to form OLi2V4 octahedra that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(11)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(8)Li2V3 square pyramid,  an edgeedge with one O(3)LiV4 square pyramid, edges with two equivalent O(5)LiV4 square pyramids, and edges with two equivalent O(9)LiV4 square pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one V(1), one V(5), one V(6), and one V(7) atom to form OLi2V4 octahedra that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(12)Li3V3 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(9)LiV4 square pyramid, edges with two equivalent O(3)LiV4 square pyramids, and edges with two equivalent O(5)LiV4 square pyramids. The corner-sharing octahedral tilt angles range from 5-7°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one V(7) atom to form OLi3V3 octahedra that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(8)Li2V3 square pyramid,  an edgeedge with one O(3)LiV4 square pyramid, edges with two equivalent O(4)Li2V3 square pyramids, and edges with two equivalent O(6)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°.
Li4V7O12 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(10) bond length is 2.26 Å. The Li(1)-O(11) bond length is 2.17 Å. The Li(1)-O(12) bond length is 2.14 Å. The Li(1)-O(2) bond length is 2.17 Å. The Li(1)-O(7) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(3), and one O(4) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. The Li(2)-O(1) bond length is 2.18 Å. The Li(2)-O(11) bond length is 2.13 Å. The Li(2)-O(12) bond length is 2.08 Å. The Li(2)-O(2) bond length is 2.22 Å. The Li(2)-O(3) bond length is 2.21 Å. The Li(2)-O(4) bond length is 2.11 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. The Li(3)-O(1) bond length is 2.17 Å. The Li(3)-O(12) bond length is 2.14 Å. The Li(3)-O(4) bond length is 2.13 Å. The Li(3)-O(6) bond length is 2.12 Å. The Li(3)-O(7) bond length is 2.11 Å. The Li(3)-O(8) bond length is 2.14 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. The Li(4)-O(10) bond length is 2.29 Å. The Li(4)-O(5) bond length is 2.13 Å. The Li(4)-O(6) bond length is 2.05 Å. The Li(4)-O(7) bond length is 2.19 Å. The Li(4)-O(8) bond length is 2.13 Å. The Li(4)-O(9) bond length is 2.14 Å. There are seven inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(5)O6 octahedra, and edges with three equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. The V(1)-O(10) bond length is 2.07 Å. The V(1)-O(11) bond length is 2.08 Å. The V(1)-O(2) bond length is 2.10 Å. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(5) bond length is 2.06 Å. The V(1)-O(9) bond length is 2.02 Å. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The V(2)-O(1) bond length is 2.03 Å. The V(2)-O(12) bond length is 2.02 Å. The V(2)-O(4) bond length is 2.15 Å. The V(2)-O(6) bond length is 2.01 Å. The V(2)-O(7) bond length is 2.20 Å. The V(2)-O(8) bond length is 2.01 Å. In the third V site, V(3) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. The V(3)-O(1) bond length is 2.03 Å. The V(3)-O(12) bond length is 2.16 Å. The V(3)-O(4) bond length is 2.04 Å. The V(3)-O(6) bond length is 1.99 Å. The V(3)-O(7) bond length is 2.08 Å. The V(3)-O(8) bond length is 2.07 Å. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. The V(4)-O(1) bond length is 2.11 Å. The V(4)-O(10) bond length is 2.10 Å. The V(4)-O(2) bond length is 2.15 Å. The V(4)-O(7) bond length is 2.01 Å. The V(4)-O(8) bond length is 2.00 Å. The V(4)-O(9) bond length is 2.14 Å. In the fifth V site, V(5) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. The V(5)-O(10) bond length is 2.22 Å. The V(5)-O(11) bond length is 2.11 Å. The V(5)-O(2) bond length is 2.08 Å. The V(5)-O(3) bond length is 2.17 Å. The V(5)-O(5) bond length is 2.08 Å. The V(5)-O(9) bond length is 2.09 Å. In the sixth V site, V(6) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one V(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The V(6)-O(10) bond length is 2.11 Å. The V(6)-O(11) bond length is 2.13 Å. The V(6)-O(2) bond length is 2.09 Å. The V(6)-O(3) bond length is 2.08 Å. The V(6)-O(5) bond length is 2.07 Å. The V(6)-O(9) bond length is 2.11 Å. In the seventh V site, V(7) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(6)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The V(7)-O(11) bond length is 2.16 Å. The V(7)-O(12) bond length is 2.05 Å. The V(7)-O(3) bond length is 2.15 Å. The V(7)-O(4) bond length is 1.98 Å. The V(7)-O(5) bond length is 2.05 Å. The V(7)-O(6) bond length is 2.09 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one V(4) atom to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(12)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid, edges with two equivalent O(4)Li2V3 square pyramids, and edges with two equivalent O(8)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-5°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), one V(4), one V(5), and one V(6) atom to form OLi2V4 octahedra that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(12)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(11)Li2V4 octahedra,  an edgeedge with one O(5)LiV4 square pyramid, edges with two equivalent O(3)LiV4 square pyramids, and edges with two equivalent O(9)LiV4 square pyramids. The corner-sharing octahedral tilt angles range from 5-8°. In the third O site, O(3) is bonded to one Li(2), one V(1), one V(5), one V(6), and one V(7) atom to form OLiV4 square pyramids that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid, corners with two equivalent O(4)Li2V3 square pyramids, corners with two equivalent O(5)LiV4 square pyramids,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(12)Li3V3 octahedra, edges with two equivalent O(11)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(5)LiV4 square pyramid, and  an edgeedge with one O(9)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one V(2), one V(3), and one V(7) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent O(3)LiV4 square pyramids,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(12)Li3V3 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid, and  an edgeedge with one O(8)Li2V3 square pyramid. The corner-sharing octahedral tilt angles range from 2-3°. In the fifth O site, O(5) is bonded to one Li(4), one V(1), one V(5), one V(6), and one V(7) atom to form OLiV4 square pyramids that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid, corners with two equivalent O(3)LiV4 square pyramids, corners with two equivalent O(9)LiV4 square pyramids,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(11)Li2V4 octahedra,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one O(3)LiV4 square pyramid, and  an edgeedge with one O(9)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 3-9°. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one V(2), one V(3), and one V(7) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid, corners with two equivalent O(4)Li2V3 square pyramids, corners with two equivalent O(8)Li2V3 square pyramids,  an edgeedge with one O(1)Li3V3 octahedra, edges with two equivalent O(12)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(8)Li2V3 square pyramid, and  an edgeedge with one O(5)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one V(2), one V(3), and one V(4) atom to form OLi3V3 octahedra that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(12)Li3V3 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(9)LiV4 square pyramid, edges with two equivalent O(6)Li2V3 square pyramids, and edges with two equivalent O(8)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one V(2), one V(3), and one V(4) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent O(9)LiV4 square pyramids,  an edgeedge with one O(10)Li2V4 octahedra,  an edgeedge with one O(12)Li3V3 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid, and  an edgeedge with one O(6)Li2V3 square pyramid. The corner-sharing octahedral tilt angles range from 6-8°. In the ninth O site, O(9) is bonded to one Li(4), one V(1), one V(4), one V(5), and one V(6) atom to form OLiV4 square pyramids that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid, corners with two equivalent O(8)Li2V3 square pyramids, corners with two equivalent O(5)LiV4 square pyramids,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(3)LiV4 square pyramid, and  an edgeedge with one O(5)LiV4 square pyramid. The corner-sharing octahedral tilt angles range from 2-8°. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one V(1), one V(4), one V(5), and one V(6) atom to form OLi2V4 octahedra that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(7)Li3V3 octahedra, edges with two equivalent O(11)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(8)Li2V3 square pyramid,  an edgeedge with one O(3)LiV4 square pyramid, edges with two equivalent O(5)LiV4 square pyramids, and edges with two equivalent O(9)LiV4 square pyramids. The corner-sharing octahedral tilt angles range from 6-8°. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one V(1), one V(5), one V(6), and one V(7) atom to form OLi2V4 octahedra that share  a cornercorner with one O(2)Li2V4 octahedra,  a cornercorner with one O(12)Li3V3 octahedra,  a cornercorner with one O(7)Li3V3 octahedra,  a cornercorner with one O(6)Li2V3 square pyramid,  a cornercorner with one O(3)LiV4 square pyramid,  a cornercorner with one O(9)LiV4 square pyramid,  an edgeedge with one O(1)Li3V3 octahedra,  an edgeedge with one O(12)Li3V3 octahedra, edges with two equivalent O(10)Li2V4 octahedra, edges with two equivalent O(2)Li2V4 octahedra,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(9)LiV4 square pyramid, edges with two equivalent O(3)LiV4 square pyramids, and edges with two equivalent O(5)LiV4 square pyramids. The corner-sharing octahedral tilt angles range from 5-7°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one V(7) atom to form OLi3V3 octahedra that share  a cornercorner with one O(10)Li2V4 octahedra,  a cornercorner with one O(11)Li2V4 octahedra,  a cornercorner with one O(1)Li3V3 octahedra,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(8)Li2V3 square pyramid,  a cornercorner with one O(5)LiV4 square pyramid,  an edgeedge with one O(11)Li2V4 octahedra,  an edgeedge with one O(2)Li2V4 octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with two equivalent O(7)Li3V3 octahedra,  an edgeedge with one O(8)Li2V3 square pyramid,  an edgeedge with one O(3)LiV4 square pyramid, edges with two equivalent O(4)Li2V3 square pyramids, and edges with two equivalent O(6)Li2V3 square pyramids. The corner-sharing octahedral tilt angles range from 4-6°.