DOI: 10.17188/1738632
title: Materials Data on Sr4Cu3NiO8 by Materials Project

description: Sr4NiCu3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, 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 2.51–2.69 Å. In the second Sr2+ site, 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 2.50–2.69 Å. In the third Sr2+ site, 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 2.48–2.70 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 1.91–1.96 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Ni2+, and two equivalent Cu2+ atoms to form OSr2Cu2Ni trigonal bipyramids that share corners with seven OSr5Ni octahedra, corners with four OSr2Cu2Ni trigonal bipyramids, edges with two equivalent OSr2Cu2Ni trigonal bipyramids, and faces with two equivalent OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form OSr2Cu3 trigonal bipyramids that share corners with seven OSr5Cu octahedra, corners with four OSr2Cu2Ni trigonal bipyramids, edges with two equivalent OSr2Cu2Ni trigonal bipyramids, and faces with two equivalent OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Ni2+, and two Cu2+ atoms to form distorted OSr2Cu2Ni trigonal bipyramids that share corners with seven OSr5Ni octahedra, corners with four equivalent OSr2Cu2Ni trigonal bipyramids, edges with two OSr2Cu2Ni trigonal bipyramids, and faces with two OSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ni2+ atom to form distorted OSr5Ni octahedra that share corners with four equivalent OSr5Cu octahedra, corners with seven OSr2Cu2Ni trigonal bipyramids, edges with eight OSr5Ni octahedra, and faces with two equivalent OSr2Cu2Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with four equivalent OSr5Ni octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSr5Ni octahedra, and faces with two equivalent OSr2Cu2Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with four equivalent OSr5Cu octahedra, corners with seven OSr2Cu2Ni trigonal bipyramids, edges with eight OSr5Ni octahedra, and faces with two OSr2Cu2Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–9°.