Materials Data on Ca7Cu(PtO6)2 by Materials Project

Abstract

Ca7Cu(PtO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. Pt+4.50+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.07 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Pt+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the fourth O2- site, O2- is bonded to four Ca2+, one Pt+4.50+, and one Cu1+ atom to form a mixture of distorted corner and face-sharing OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 21–63°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Pt+4.50+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Pt+4.50+ atom to form distorted OCa5Pt octahedra that share corners with four OCa4CuPt octahedra, an edgeedge with one OCa5Pt octahedra, and a faceface with one OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 8–63°.