Materials Data on BaPt2S3 by Materials Project

Abstract

BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–S bond distances ranging from 3.21–3.57 Å. Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.32–2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pt2+ atoms to form distorted corner-sharing SPt4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pt2+ atoms.