Materials Data on Sr3Ca(CuO3)2 by Materials Project

Abstract

Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm 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 distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.68 Å. In the second Sr2+ site, 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 CaO7 pentagonal bipyramids, edges with five SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with six SrO7 pentagonal bipyramids, edges with three equivalent CaO7 pentagonal bipyramids, edges with four SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.64 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six SrO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.44–2.58 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 1.95–2.00 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 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form OSr5Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Sr2+, one Ca2+, and one Cu2+ atom to form OSr4CaCu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Ca2+, and one Cu2+ atom to form distorted OSr3Ca2Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Ca2+, and one Cu2+ atom to form distorted OSr3Ca2Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two equivalent Cu2+ atoms to form OSr3CaCu2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr3CaCu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two equivalent Cu2+ atoms to form OSr3CaCu2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr3CaCu2 octahedra, and faces with four OSr4CaCu octahedra. The corner-sharing octahedra tilt angles range from 3–62°.