Materials Data on GdPS by Materials Project

Abstract

GdPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Gd–P bond lengths. There are a spread of Gd–S bond distances ranging from 2.79–2.92 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.93 Å) and two longer (3.12 Å) Gd–P bond lengths. There are a spread of Gd–S bond distances ranging from 2.77–2.87 Å. P1- is bonded in a distorted hexagonal planar geometry to four Gd3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids.