DOI: 10.17188/1296024
title: Materials Data on Li3CrSiO5 by Materials Project

description: Li3CrSiO5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent SiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.04–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.06–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three equivalent SiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Si–O bond distances ranging from 1.81–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Li1+, one Cr3+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form OLi4Si2 octahedra that share corners with six OLi3Cr2Si octahedra and edges with twelve OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Si4+ atom to form OLi3Cr2Si octahedra that share corners with six OLi3Cr2Si octahedra and edges with twelve OLi4CrSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Cr2Si octahedra. The corner-sharing octahedra tilt angles range from 3–10°.