Materials Data on SrCa(CuO2)2 by Materials Project

Abstract

SrCa(CuO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.58 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.