Materials Data on Zn3P2 by Materials Project

Abstract

Zn3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.80 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.38–2.80 Å. In the third Zn2+ site, Zn2+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.62 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.