Materials Data on K2PH4S3O2 by Materials Project

Abstract

K2PH4S3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–S bond distances ranging from 3.28–3.50 Å. There are one shorter (2.79 Å) and one longer (2.87 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.45 Å. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four K1+ and one P4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms.