LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(2) atom.
LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. Both Li(1)-O(1) bond lengths are 2.20 Å. Both Li(1)-O(2) bond lengths are 2.23 Å. Both Li(1)-O(3) bond lengths are 2.27 Å. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. Both V(1)-O(1) bond lengths are 2.09 Å. Both V(1)-O(2) bond lengths are 2.11 Å. Both V(1)-O(3) bond lengths are 2.08 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All C(1)-O(2) bond lengths are 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. All C(2)-O(3) bond lengths are 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All C(3)-O(1) bond lengths are 1.32 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one C(2) atom.