Materials Data on SmPS by Materials Project

Abstract

SmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.17 Å) and two longer (3.20 Å) Sm–P bond lengths. There are a spread of Sm–S bond distances ranging from 2.83–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.96 Å) and two longer (3.16 Å) Sm–P bond lengths. There are a spread of Sm–S bond distances ranging from 2.80–2.91 Å. P1- is bonded in a distorted hexagonal planar geometry to four Sm3+ and two equivalent P1- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids.