Materials Data on SrSc2O4 by Materials Project

Abstract

SrSc2O4 crystallizes in the orthorhombic Cmcm 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 2.44–2.91 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 0–42°. There are a spread of Sc–O bond distances ranging from 2.06–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Sc3+ atoms to form distorted OSr2Sc4 octahedra that share corners with two equivalent OSr2Sc4 octahedra, edges with two equivalent OSr2Sc4 octahedra, and edges with four equivalent OSr2Sc2 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Sc3+ atoms to form distorted OSr2Sc2 tetrahedra that share corners with two equivalent OSr2Sc2 tetrahedra and edges with four equivalent OSr2Sc4 octahedra.