DOE OSTI2020
LiV(CO3)2 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 2.19–2.24 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.