Materials Data on K2PAuS4 by Materials Project
K2AuPS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.46 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.54 Å. Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one P5+ atom. In the second S2- site, S2- is bonded to four K1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SK4P trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one P5+ atom.