Materials Data on LiV3CrO8 by Materials Project

LiV3CrO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 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 a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of V–O bond distances ranging from 1.80–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of V–O bond distances ranging from 1.87–2.06 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.05 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal pyramidal geometry to one Li1+ and three V4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two V4+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V4+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms.