Materials Data on BiPS4 by Materials Project
BiPS4 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.29 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. All P–S bond lengths are 2.06 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.