Materials Data on Rb3P6N11 by Materials Project

Abstract

Rb3P6N11 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Rb–N bond distances ranging from 2.91–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (3.25 Å) and six longer (3.37 Å) Rb–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 Rb1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to four Rb1+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent P5+ atoms.