Materials Data on SiPN3 by Materials Project

Abstract

SiPN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.