Materials Data on LaPS by Materials Project

Abstract

LaPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.28 Å) and two longer (3.35 Å) La–P bond lengths. There are a spread of La–S bond distances ranging from 2.90–3.00 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) La–P bond lengths. There are a spread of La–S bond distances ranging from 2.89–2.96 Å. P1- is bonded in a 6-coordinate geometry to four La3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids. In the second S2- site, S2- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids.