Materials Data on GdScS3 by Materials Project

Abstract

GdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–2.94 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SGd2Sc2 trigonal pyramids.