Materials Data on Zn2PN3 by Materials Project

Abstract

Zn2PN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent PN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.02–2.14 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one P5+ atom to form distorted corner-sharing NZn3P tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent P5+ atoms to form corner-sharing NZn2P2 tetrahedra.