Materials Data on SrCeScO4 by Materials Project

Abstract

SrCeScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.93 Å. Ce3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.89 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sc–O bond distances ranging from 2.03–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and one Sc3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and one Sc3+ atom.