DOI: 10.17188/1296195
title: Materials Data on Li3V3CrO8 by Materials Project

description: Li3V3CrO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with five VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with five LiO5 square pyramids, edges with two equivalent CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two VO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one CrO6 octahedra, edges with six VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one CrO6 octahedra, edges with three VO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of V–O bond distances ranging from 1.79–2.11 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two LiO5 square pyramids, edges with two equivalent CrO6 octahedra, edges with three VO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.85–2.25 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with two VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of V–O bond distances ranging from 1.85–2.16 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two VO6 octahedra, corners with two equivalent CrO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with five VO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.33+, and one Cr3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, two V+3.33+, and one Cr3+ atom to form OLi2V2Cr trigonal bipyramids that share a cornercorner with one OLi2V2Cr2 octahedra, a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2V2Cr trigonal bipyramids, edges with four OLi3V3 octahedra, edges with three OLiV3Cr square pyramids, and an edgeedge with one OLi2V3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. In the third O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, a cornercorner with one OLiV3Cr square pyramid, a cornercorner with one OLi2V3 trigonal bipyramid, an edgeedge with one OLi2V2Cr2 octahedra, edges with three OLiV3Cr square pyramids, and edges with four OLi2V2Cr trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the fourth O2- site, O2- is bonded to one Li1+, three V+3.33+, and one Cr3+ atom to form OLiV3Cr square pyramids that share a cornercorner with one OLi3V3 octahedra, corners with two equivalent OLiV3Cr square pyramids, a cornercorner with one OLi2V3 trigonal bipyramid, edges with four OLi3V3 octahedra, an edgeedge with one OLi2V2Cr square pyramid, and edges with three OLi2V2Cr trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the fifth O2- site, O2- is bonded to two Li1+, two V+3.33+, and two equivalent Cr3+ atoms to form OLi2V2Cr2 octahedra that share corners with three OLi3V3 octahedra, a cornercorner with one OLi2V2Cr square pyramid, a cornercorner with one OLi2V2Cr trigonal bipyramid, an edgeedge with one OLi3V3 octahedra, edges with four OLiV3Cr square pyramids, and edges with three OLi2V2Cr trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O2- site, O2- is bonded to two Li1+, two equivalent V+3.33+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share a cornercorner with one OLi2V2Cr2 octahedra, corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2V2Cr trigonal bipyramid, edges with three OLi3V3 octahedra, an edgeedge with one OLiV3Cr square pyramid, and edges with four OLi2V2Cr trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi3V3 octahedra, a cornercorner with one OLiV3Cr square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, edges with three OLi3V3 octahedra, edges with four OLiV3Cr square pyramids, and an edgeedge with one OLi2V2Cr trigonal bipyramid. The corner-sharing octahedral tilt angles are 12°. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two V+3.33+ atoms.