Materials Data on Sr2Ca2Ga(CuO3)3 by Materials Project

Abstract

Sr2Ca2Ga(CuO3)3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.12 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+2.33+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four equivalent OSr2Ca2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with six equivalent OCa4Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, an edgeedge with one OCa4Cu2 octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.