Materials Data on YPS by Materials Project

Abstract

YPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.77–2.91 Å. In the second Y3+ site, Y3+ 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 (3.10 Å) Y–P bond lengths. There are a spread of Y–S bond distances ranging from 2.76–2.85 Å. P1- is bonded in a distorted hexagonal planar geometry to four Y3+ 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 Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted corner and edge-sharing SY5 trigonal bipyramids.