Materials Data on ZnP4 by Materials Project

Abstract

ZnP4 is Hausmannite-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to six P+0.50- atoms to form ZnP6 octahedra that share corners with four equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–P bond distances ranging from 2.54–2.79 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Zn2+ and two equivalent P+0.50- atoms to form distorted PZn2P2 tetrahedra that share corners with two equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Zn2+ and three P+0.50- atoms to form PZnP3 tetrahedra that share corners with five equivalent ZnP6 octahedra and corners with nine PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–76°. The P–P bond length is 2.26 Å.