Materials Data on Li2Cr3(NiO6)2 by Materials Project
Li2Cr3(NiO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CrO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–38°. There is two shorter (1.64 Å) and two longer (1.68 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Cr–O bond distances ranging from 1.63–1.68 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Ni2+ atom.