Materials Data on Li3V2Cr2O8 by Materials Project

Abstract

Li3V2Cr2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.19–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of V–O bond distances ranging from 2.01–2.10 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 edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V+3.50+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four equivalent OLi3V2Cr octahedra, and edges with four OLi2V2Cr square pyramids. In the second O2- site, O2- is bonded to two Li1+, two V+3.50+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four equivalent OLi3V2Cr octahedra, and edges with four OLi2VCr2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one V+3.50+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with nine OLi2V2Cr square pyramids, edges with four equivalent OLi3V2Cr octahedra, and edges with four OLi2V2Cr square pyramids. In the fourth O2- site, O2- is bonded to three Li1+, two V+3.50+, and one Cr3+ atom to form OLi3V2Cr octahedra that share corners with six equivalent OLi3V2Cr octahedra and edges with twelve OLi2V2Cr square pyramids. The corner-sharing octahedral tilt angles are 0°.