Materials Data on HgP14Pb by Materials Project

Abstract

HgPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Hg–P bond distances ranging from 2.58–2.77 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.80–3.03 Å. There are nine inequivalent P+0.29- sites. In the first 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 (2.22 Å) and one longer (2.25 Å) P–P bond lengths. 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 one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PHgP2Pb tetrahedra. The P–P bond length is 2.20 Å. In the fourth 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 (2.30 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two equivalent P+0.29- atoms to form corner-sharing PHgP2Pb tetrahedra. Both P–P bond lengths are 2.21 Å. In the sixth 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 2.23 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Hg2+, one Pb2+, and two equivalent P+0.29- atoms to form corner-sharing PHgP2Pb tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.