DOI: 10.17188/1705570
title: Materials Data on Li4Ti4V4CrO18 by Materials Project

description: Li4Ti4V4CrO18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–77°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent VO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of V–O bond distances ranging from 2.01–2.03 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 two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.96–2.03 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CrO6 octahedra, edges with four equivalent VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are four shorter (2.02 Å) and two longer (2.05 Å) Cr–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V+3.50+, and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing OLi2VCr2 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+3.50+ and one Cr2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted edge-sharing OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one V+3.50+ atom.