Materials Data on BaPt2S3 by Materials Project

Abstract

BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.10–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.46 Å. There are four inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.34–2.39 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are three shorter (2.35 Å) and one longer (2.39 Å) Pt–S bond lengths. In the third Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. All Pt–S bond lengths are 2.35 Å. In the fourth Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Pt–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Pt2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt2+ atoms.