Materials Data on ZnP2 by Materials Project

Abstract

ZnP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Zn2+ and three P1- atoms to form distorted ZnZnP3 tetrahedra that share corners with two equivalent ZnP4 tetrahedra and corners with ten PZnP3 tetrahedra. The Zn–Zn bond length is 2.36 Å. There are a spread of Zn–P bond distances ranging from 2.39–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. There are three shorter (2.37 Å) and one longer (2.42 Å) Zn–P bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to one Zn2+ and three P1- atoms to form distorted PZnP3 tetrahedra that share corners with six ZnZnP3 tetrahedra and corners with six PZn2P2 tetrahedra. There are a spread of P–P bond distances ranging from 2.28–2.39 Å. In the second P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra. The P–P bond length is 2.20 Å. In the fourth P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form PZn2P2 tetrahedra that share corners with four ZnZnP3 tetrahedra and corners with eight PZnP3 tetrahedra.