Materials Data on P2S7 by Materials Project

Abstract

P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two P2S7 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.43- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are seven inequivalent S+1.43- sites. In the first S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom. In the second S+1.43- site, S+1.43- is bonded in a distorted single-bond geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the third S+1.43- site, S+1.43- is bonded in a distorted water-like geometry to one P5+ and one S+1.43- atom. The S–S bond length is 2.06 Å. In the fourth S+1.43- site, S+1.43- is bonded in a water-like geometry to two S+1.43- atoms. In the fifth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth S+1.43- site, S+1.43- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.43- site, S+1.43- is bonded in a single-bond geometry to one P5+ atom.