Materials Data on Na3P6N11 by Materials Project

Abstract

Na3P6N11 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.48 Å) and three longer (2.84 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Na–N bond distances ranging from 2.87–3.19 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.46 Å) and three longer (2.73 Å) Na–N bond lengths. 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 1.60–1.74 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 1.60–1.74 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Na1+ and three equivalent P5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two P5+ atoms. In the third N3- site, N3- is bonded in a water-like geometry to two equivalent Na1+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Na1+ and three equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two P5+ atoms.