DOI: 10.17188/1695385
title: Materials Data on SrLiTi3Cr2O11 by Materials Project

description: LiSrTi3Cr2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with six TiO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with three TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, an edgeedge with one LiO4 tetrahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Sr–O bond distances ranging from 2.67–3.13 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with two equivalent CrO6 octahedra, corners with five TiO6 octahedra, edges with two equivalent CrO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with two TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two equivalent CrO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+, two Ti4+, and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, and two equivalent Cr+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Ti4+ atoms.