Li4V3MnO8 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(5)Li3V3 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, and edges with two equivalent O(8)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, and edges with two equivalent O(8)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li4V3MnO8 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The Li(1)-O(2) bond length is 2.26 Å. The Li(1)-O(3) bond length is 2.18 Å. The Li(1)-O(4) bond length is 2.14 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(6) bond length is 2.21 Å. The Li(1)-O(7) bond length is 2.22 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Li(2)-O(1) bond length is 2.28 Å. The Li(2)-O(3) bond length is 2.15 Å. The Li(2)-O(4) bond length is 2.16 Å. The Li(2)-O(5) bond length is 2.17 Å. The Li(2)-O(6) bond length is 2.15 Å. The Li(2)-O(8) bond length is 2.24 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. The Li(3)-O(1) bond length is 2.20 Å. The Li(3)-O(2) bond length is 2.22 Å. The Li(3)-O(3) bond length is 2.11 Å. The Li(3)-O(6) bond length is 2.10 Å. The Li(3)-O(7) bond length is 2.23 Å. The Li(3)-O(8) bond length is 2.21 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The Li(4)-O(1) bond length is 2.13 Å. The Li(4)-O(2) bond length is 2.15 Å. The Li(4)-O(4) bond length is 2.29 Å. The Li(4)-O(5) bond length is 2.26 Å. The Li(4)-O(7) bond length is 2.16 Å. The Li(4)-O(8) bond length is 2.14 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. The V(1)-O(1) bond length is 2.10 Å. The V(1)-O(2) bond length is 2.03 Å. The V(1)-O(4) bond length is 2.06 Å. The V(1)-O(5) bond length is 2.06 Å. The V(1)-O(7) bond length is 2.04 Å. The V(1)-O(8) bond length is 2.10 Å. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. The V(2)-O(2) bond length is 2.10 Å. The V(2)-O(3) bond length is 2.03 Å. The V(2)-O(4) bond length is 2.05 Å. The V(2)-O(5) bond length is 2.05 Å. The V(2)-O(6) bond length is 2.03 Å. The V(2)-O(7) bond length is 2.10 Å. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The V(3)-O(1) bond length is 2.08 Å. The V(3)-O(3) bond length is 2.03 Å. The V(3)-O(4) bond length is 2.06 Å. The V(3)-O(5) bond length is 2.06 Å. The V(3)-O(6) bond length is 2.03 Å. The V(3)-O(8) bond length is 2.08 Å. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. The Mn(1)-O(1) bond length is 1.97 Å. The Mn(1)-O(2) bond length is 2.00 Å. The Mn(1)-O(3) bond length is 2.23 Å. The Mn(1)-O(6) bond length is 2.24 Å. The Mn(1)-O(7) bond length is 2.00 Å. The Mn(1)-O(8) bond length is 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(5)Li3V3 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, and edges with two equivalent O(8)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one V(3) atom to form OLi3V3 octahedra that share corners with six equivalent O(4)Li3V3 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, and edges with two equivalent O(8)Li3MnV2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one V(2), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(8)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(3), and one Mn(1) atom to form OLi3MnV2 octahedra that share corners with six equivalent O(1)Li3MnV2 octahedra, edges with two equivalent O(2)Li3MnV2 octahedra, edges with two equivalent O(3)Li3MnV2 octahedra, edges with two equivalent O(6)Li3MnV2 octahedra, edges with two equivalent O(7)Li3MnV2 octahedra, edges with two equivalent O(4)Li3V3 octahedra, and edges with two equivalent O(5)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.