Materials Data on Li3V2(CO3)4 by Materials Project

Li3V2(CO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.51 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.90–1.99 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.34 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.23 Å. In the second V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.14 Å. There are four 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 1.26–1.33 Å. In the second 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 1.27–1.33 Å. 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 1.28–1.32 Å. In the fourth 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 1.27–1.33 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+2.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+2.50+ and one C4+ atom.