Materials Data on SrCaCuO3 by Materials Project

Abstract

SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five equivalent CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.44–2.61 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five equivalent SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Cu2+ atom to form distorted OSrCa4Cu octahedra that share corners with eleven OSr2Ca2Cu2 octahedra, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Cu2+ atom to form OSr4CaCu octahedra that share corners with eleven OSr2Ca2Cu2 octahedra, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with two equivalent OSr2Ca2Cu2 octahedra, and faces with four OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 5–62°.