Materials Data on SrCa2Sc6O12 by Materials Project

Abstract

SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.66 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.38 Å. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sc–O bond distances ranging from 2.10–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent Sc3+ atoms.