Materials Data on K3P6S6N7 by Materials Project

Abstract

K3P6N7S6 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six K3P6N7S6 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one N3- and five S2- atoms. The K–N bond length is 3.04 Å. There are a spread of K–S bond distances ranging from 3.31–3.72 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.74 Å) P–N bond length. The P–S bond length is 1.94 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.72 Å. The P–S bond length is 1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom.