Materials Data on As2P2S7 by Materials Project

Abstract

As2P2S7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2P2S7 clusters. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. Both As–S bond lengths are 2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.95–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.94–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one As2+ and one P5+ atom.