Materials Data on K3P6N11 by Materials Project

Abstract

K3P6N11 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.48 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.13 Å) and six longer (3.31 Å) K–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 1.60–1.72 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one K1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four K1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms.