Materials Data on KPH5C2SN3O4 by Materials Project

Abstract

KC2PN3H5SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KC2PN3H5SO4 ribbon oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.83 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded in a distorted tetrahedral geometry to two N3-, one S2-, and one O2- atom. Both P–N bond lengths are 1.71 Å. The P–S bond length is 1.96 Å. The P–O bond length is 1.52 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom.