DOI: 10.17188/1309092
title: Materials Data on Li2Cr2NiO6 by Materials Project

description: Li2Cr2NiO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 NiO6 octahedra, corners with five CrO6 octahedra, edges with two NiO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.28 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 NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.90–2.16 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There is two shorter (1.88 Å) and four longer (2.06 Å) Ni–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Cr4+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi2Cr2Ni square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Ni2+ atom to form OLi2Cr2Ni square pyramids that share corners with nine OLi2Cr2Ni square pyramids and edges with eight OLi2CrNi2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi2 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi2CrNi2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Cr4+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids.