Materials Data on SrNiO2 by Materials Project

Abstract

SrNiO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.72 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ni2+ atom to form distorted OSr5Ni octahedra that share corners with four equivalent OSr5Ni octahedra, corners with seven equivalent OSr2Ni3 trigonal bipyramids, edges with eight equivalent OSr5Ni octahedra, and faces with two equivalent OSr2Ni3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ni2+ atoms to form OSr2Ni3 trigonal bipyramids that share corners with seven equivalent OSr5Ni octahedra, corners with four equivalent OSr2Ni3 trigonal bipyramids, edges with two equivalent OSr2Ni3 trigonal bipyramids, and faces with two equivalent OSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–59°.