Materials Data on Zn4P6N12O by Materials Project

Abstract

Zn4P6N12O crystallizes in the cubic I-43m space group. The structure is three-dimensional. Zn2+ is bonded to three equivalent N3- and one O2- atom to form distorted ZnN3O trigonal pyramids that share corners with six equivalent PN4 tetrahedra and corners with three equivalent ZnN3O trigonal pyramids. All Zn–N bond lengths are 2.06 Å. The Zn–O bond length is 2.10 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with four equivalent ZnN3O trigonal pyramids. All P–N bond lengths are 1.64 Å. N3- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent P5+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms.