Materials Data on Ba3P6(N4O3)2 by Materials Project

Abstract

Ba3P6(N4O3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four N3- and six equivalent O2- atoms. There are one shorter (2.92 Å) and three longer (3.05 Å) Ba–N bond lengths. There are three shorter (2.83 Å) and three longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.76 Å. P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.74 Å. The P–O bond length is 1.54 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent P5+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.