Materials Data on SrSc2O4 by Materials Project

Abstract

SrSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, 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 50–59°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. In the second Sc3+ site, 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 50–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sc3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.