Materials Data on Sr2GdS3 by Materials Project

Abstract

Sr2GdS3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one Sr2GdS3 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a single-bond geometry to five S atoms. There are a spread of Sr–S bond distances ranging from 2.89–2.91 Å. Gd is bonded to six S atoms to form a mixture of edge and corner-sharing GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Gd–S bond distances ranging from 2.90–2.92 Å. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent Sr and four equivalent Gd atoms to form SSr2Gd4 octahedra that share corners with four equivalent SSr2Gd4 octahedra, edges with four equivalent SSr2Gd4 octahedra, and edges with eight equivalent SSr4Gd square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent Sr and one Gd atom to form SSr4Gd square pyramids that share corners with five equivalent SSr4Gd square pyramids, edges with four equivalent SSr2Gd4 octahedra, and edges with four equivalent SSr4Gd square pyramids.