Materials Data on CdP14Pb by Materials Project

Abstract

CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.67–2.98 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 2.82–3.01 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two P+0.29- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two equivalent P+0.29- atoms. Both P–P bond lengths are 2.18 Å. In the third P+0.29- site, P+0.29- is bonded in a distorted see-saw-like geometry to four P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.54 Å. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth 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 sixth P+0.29- site, P+0.29- is bonded to one Cd2+ and three P+0.29- atoms to form distorted corner-sharing PCdP3 tetrahedra. The P–P bond length is 2.18 Å. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the eighth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.