Materials Data on NdPS by Materials Project

Abstract

NdPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.86–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.98 Å) and two longer (3.20 Å) Nd–P bond lengths. There are a spread of Nd–S bond distances ranging from 2.84–2.94 Å. P1- is bonded in a distorted hexagonal planar geometry to four Nd3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd5 trigonal bipyramids.