Materials Data on CsP4N7 by Materials Project

Abstract

CsP4N7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cs–N bond distances ranging from 3.05–3.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.75 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.75 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms.