Materials Data on Ca6Sc(CoO4)3 by Materials Project

Abstract

Ca6Sc(CoO4)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two 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 2.33–2.66 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 2.35–2.63 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent CoO6 octahedra. All Sc–O bond lengths are 2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a faceface with one ScO6 pentagonal pyramid and a faceface with one CoO6 pentagonal pyramid. There are three shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Sc3+, and one Co3+ atom to form a mixture of distorted face, edge, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to four Ca2+ and two Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°.