Materials Data on Li3Cr5O10 by Materials Project

Abstract

Li3Cr5O10 crystallizes in the triclinic P-1 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 CrO6 octahedra, edges with three LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.17–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent Cr+3.40+ sites. In the first Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the third Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids.