Materials Data on SrNdScO4 by Materials Project

Abstract

SrNdScO4 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 2.37–2.93 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.90 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 2.04–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and one Sc3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and one Sc3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Sc3+ atoms.