LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second V site, V(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. In the second O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(3) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(3) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the seventh O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one C(2) atom. In the eighth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the ninth O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(1) atom.
LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The Li(1)-O(3) bond length is 2.26 Å. The Li(1)-O(4) bond length is 2.24 Å. The Li(1)-O(6) bond length is 2.24 Å. The Li(1)-O(7) bond length is 2.25 Å. The Li(1)-O(8) bond length is 2.22 Å. The Li(1)-O(9) bond length is 2.25 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. Both Li(2)-O(1) bond lengths are 2.22 Å. Both Li(2)-O(2) bond lengths are 2.25 Å. Both Li(2)-O(5) bond lengths are 2.24 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The V(1)-O(1) bond length is 2.09 Å. The V(1)-O(2) bond length is 2.10 Å. The V(1)-O(3) bond length is 2.08 Å. The V(1)-O(4) bond length is 2.06 Å. The V(1)-O(6) bond length is 2.06 Å. The V(1)-O(8) bond length is 2.08 Å. In the second V site, V(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. Both V(2)-O(5) bond lengths are 2.08 Å. Both V(2)-O(7) bond lengths are 2.08 Å. Both V(2)-O(9) bond lengths are 2.07 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(6) bond length is 1.30 Å. The C(1)-O(7) bond length is 1.30 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(8) atom. The C(2)-O(3) bond length is 1.30 Å. The C(2)-O(5) bond length is 1.30 Å. The C(2)-O(8) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(9) atom. The C(3)-O(1) bond length is 1.29 Å. The C(3)-O(4) bond length is 1.30 Å. The C(3)-O(9) bond length is 1.30 Å. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. In the second O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(3) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(3) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(2) atom. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the seventh O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one C(2) atom. In the eighth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the ninth O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one C(1) atom.