Materials Data on ZnP14Pb by Materials Project

Abstract

ZnPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a rectangular see-saw-like geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.34–2.64 Å. Pb2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.96–3.04 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.21 Å. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.20–2.35 Å. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.21 Å. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.22 Å. In the sixth P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the eighth P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PZnP2Pb trigonal pyramids. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.