DOI: 10.17188/1280644
title: Materials Data on P28Pb5I2 by Materials Project

description: Pb5P28I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to three P+0.29- and two I1- atoms. There are a spread of Pb–P bond distances ranging from 2.83–2.97 Å. There are one shorter (3.43 Å) and one longer (3.69 Å) Pb–I bond lengths. In the second Pb2+ site, 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 2.83–3.08 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four P+0.29- and one I1- atom. There are a spread of Pb–P bond distances ranging from 2.83–3.07 Å. The Pb–I bond length is 3.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three P+0.29- and two I1- atoms. There are a spread of Pb–P bond distances ranging from 3.12–3.20 Å. There are one shorter (3.11 Å) and one longer (3.23 Å) Pb–I bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to three P+0.29- and one I1- atom. There are a spread of Pb–P bond distances ranging from 2.83–3.04 Å. The Pb–I bond length is 3.37 Å. There are twenty-eight inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded to one Pb2+ and three P+0.29- atoms to form distorted corner-sharing PP3Pb tetrahedra. 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 a spread of P–P bond distances ranging from 2.22–2.31 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 (2.22 Å) and one longer (2.32 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 2.23 Å. In the fifth P+0.29- site, P+0.29- is bonded to one Pb2+ and three P+0.29- atoms to form corner-sharing PP3Pb tetrahedra. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the sixth 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 (2.19 Å) and one longer (2.23 Å) P–P bond lengths. In the seventh P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form corner-sharing PP2Pb2 tetrahedra. The P–P bond length is 2.19 Å. In the eighth 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 2.18–2.24 Å. In the ninth P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form corner-sharing PP2Pb2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.19 Å) P–P bond lengths. In the tenth 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 (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the eleventh P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.21–2.30 Å. In the twelfth P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form distorted corner-sharing PP2Pb2 tetrahedra. The P–P bond length is 2.21 Å. In the thirteenth 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 2.23 Å. In the fourteenth 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 2.22–2.29 Å. In the fifteenth P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form corner-sharing PP2Pb2 tetrahedra. The P–P bond length is 2.19 Å. In the sixteenth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the seventeenth 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 2.21 Å. In the eighteenth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the nineteenth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the twentieth P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form corner-sharing PP2Pb2 tetrahedra. In the twenty-first 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 2.19 Å. In the twenty-second 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 2.21 Å. In the twenty-third 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 2.22 Å. In the twenty-fourth P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Pb2+ and two P+0.29- atoms. In the twenty-fifth P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form corner-sharing PP2Pb2 tetrahedra. In the twenty-sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the twenty-seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the twenty-eighth P+0.29- site, P+0.29- is bonded to two Pb2+ and two P+0.29- atoms to form corner-sharing PP2Pb2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.