Materials Data on In2(PS3)3 by Materials Project

Abstract

In2(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one In2(PS3)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.83 Å. In the second In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.