Materials Data on Li2Ni2BiO6 by Materials Project

Abstract

Li2Ni2BiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent NiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–70°. All Li–O bond lengths are 2.05 Å. Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent NiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are four shorter (2.00 Å) and two longer (2.17 Å) Ni–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with eight equivalent LiO4 trigonal pyramids and edges with six equivalent NiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+3.50+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni+3.50+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLi2Ni2Bi trigonal bipyramids.