Materials Data on CePS by Materials Project

Abstract

CePS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ 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 (3.07 Å) Ce–P bond lengths. There are a spread of Ce–S bond distances ranging from 2.82–2.91 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Ce–P bond lengths. There are a spread of Ce–S bond distances ranging from 2.84–2.97 Å. P1- is bonded in a distorted hexagonal planar geometry to four Ce3+ and two equivalent P1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe5 trigonal bipyramids.