Materials Data on Cs3P6N11 by Materials Project

Abstract

Cs3P6N11 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.41 Å) and six longer (3.45 Å) Cs–N bond lengths. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.71 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cs1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four Cs1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent P5+ atoms.