Materials Data on SiPN3 by Materials Project

Abstract

SiPN3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five equivalent PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five equivalent SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.55–1.70 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.