DOI: 10.17188/1308367
title: Materials Data on Li17Cr2O12 by Materials Project

description: Li17Cr2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–64°. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–64°. There are a spread of Li–O bond distances ranging from 1.88–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with four LiO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–63°. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eleven LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three CrO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.44 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with four LiO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–64°. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO6 octahedra, corners with five LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with ten LiO4 tetrahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.32 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eleven LiO4 tetrahedra, edges with five LiO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with nine LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr+3.50+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cr+3.50+ atom.