Materials Data on SrCa3(CuO3)2 by Materials Project

Abstract

SrCa3(CuO3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with six CaO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with seven CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. In the second Ca2+ site, 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 SrO7 pentagonal bipyramids, edges with five CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six CaO7 pentagonal bipyramids, edges with three equivalent SrO7 pentagonal bipyramids, edges with four CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.57 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 1.92–1.97 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 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cu2+ atom to form OCa5Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Cu2+ atom to form OSrCa4Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Cu2+ atom to form OSr2Ca3Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Cu2+ atom to form OSr2Ca3Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Cu2+ atoms to form OSrCa3Cu2 octahedra that share corners with fourteen OCa5Cu octahedra, edges with two equivalent OSrCa3Cu2 octahedra, and faces with four OCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Cu2+ atoms to form OSrCa3Cu2 octahedra that share corners with fourteen OCa5Cu octahedra, edges with two equivalent OSrCa3Cu2 octahedra, and faces with four OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 3–62°.