Materials Data on DyPS by Materials Project

Abstract

DyPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Dy–P bond lengths are 3.10 Å. There are a spread of Dy–S bond distances ranging from 2.77–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.91 Å) and two longer (3.09 Å) Dy–P bond lengths. There are a spread of Dy–S bond distances ranging from 2.74–2.84 Å. P1- is bonded in a distorted hexagonal planar geometry to four Dy3+ 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 in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy5 trigonal bipyramids.