DOI: 10.17188/1302428
title: Materials Data on Li5Cr2Ni5O12 by Materials Project

description: Li5Cr2Ni5O12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 CrO6 octahedra, corners with three NiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three NiO6 octahedra, edges with two CrO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There is four shorter (1.92 Å) and two longer (2.04 Å) Cr–O bond length. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cr–O bond distances ranging from 1.95–1.99 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CrO6 octahedra, corners with three NiO6 octahedra, edges with two CrO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.92–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to two Li1+, one Cr+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to two Li1+, one Cr+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CrNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Cr+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.