DOI: 10.17188/1294872
title: Materials Data on Li12Cr5O16 by Materials Project

description: Li12Cr5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.32 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 LiO6 octahedra, edges with three LiO6 octahedra, edges with five CrO6 octahedra, and a faceface with one LiO6 square pyramid. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.52 Å. In the fourth 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 1.99–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 square pyramids that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Li–O bond distances ranging from 2.06–2.75 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with four LiO6 octahedra, corners with two equivalent LiO6 square pyramids, edges with three LiO6 octahedra, edges with four CrO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, edges with two LiO6 octahedra, edges with three CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–49°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, an edgeedge with one LiO6 square pyramid, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, edges with two equivalent LiO6 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three LiO6 octahedra, an edgeedge with one LiO6 square pyramid, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. In the eleventh 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 1.91–2.27 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, edges with two equivalent LiO6 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–O bond distances ranging from 2.01–2.44 Å. There are five inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with five LiO6 octahedra, corners with two equivalent LiO6 square pyramids, edges with three CrO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Cr–O bond distances ranging from 1.89–2.04 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent LiO6 square pyramids, edges with three CrO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four CrO6 octahedra, corners with five LiO6 octahedra, edges with five LiO6 octahedra, edges with two equivalent LiO6 square pyramids, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Cr–O bond distances ranging from 1.82–2.21 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with two CrO6 octahedra, edges with three LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Cr–O bond distances ranging from 1.80–2.12 Å. In the fifth Cr4+ site, Cr4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.75–2.46 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form distorted OLi4Cr2 pentagonal pyramids that share corners with six OLi4Cr2 octahedra and edges with four OLi5Cr octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the second O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of corner and edge-sharing OLi4Cr2 octahedra. In the third O2- site, O2- is bonded to five Li1+ and one Cr4+ atom to form edge-sharing OLi5Cr octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to six Li1+ and one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form edge-sharing OLi4Cr2 octahedra. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share edges with four OLi5Cr octahedra and an edgeedge with one OLi4Cr2 pentagonal pyramid. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr4+ atom. In the eleventh O2- site, O2- is bonded to three Li1+ and three Cr4+ atoms to form edge-sharing OLi3Cr3 octahedra. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with three equivalent OLi4Cr2 pentagonal pyramids and edges with four OLi5Cr octahedra. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Cr4+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Cr4+ atoms.