Materials Data on CuP7I by Materials Project
CuP7I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a tetrahedral geometry to two P+0.14- and two I1- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) Cu–P bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Cu–I bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three P+0.14- and two I1- atoms. There are a spread of Cu–P bond distances ranging from 2.29–2.36 Å. There are one shorter (2.95 Å) and one longer (3.48 Å) Cu–I bond lengths. There are fourteen inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are a spread of P–P bond distances ranging from 2.23–2.25 Å. In the second P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.22 Å) and one longer (2.27 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. There are a spread of P–P bond distances ranging from 2.20–2.25 Å. In the fourth P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. The P–P bond length is 2.21 Å. In the fifth P+0.14- site, P+0.14- is bonded to one Cu2+ and three P+0.14- atoms to form distorted corner-sharing PCuP3 tetrahedra. There are one shorter (2.21 Å) and two longer (2.26 Å) P–P bond lengths. In the sixth P+0.14- site, P+0.14- is bonded to one Cu2+ and three P+0.14- atoms to form distorted corner-sharing PCuP3 tetrahedra. The P–P bond length is 2.24 Å. In the seventh P+0.14- site, P+0.14- is bonded to one Cu2+ and three P+0.14- atoms to form distorted corner-sharing PCuP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.21–2.26 Å. In the eighth P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) P–P bond lengths. In the ninth P+0.14- site, P+0.14- is bonded to one Cu2+ and three P+0.14- atoms to form distorted corner-sharing PCuP3 tetrahedra. The P–P bond length is 2.26 Å. In the tenth P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. The P–P bond length is 2.27 Å. In the eleventh P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. In the twelfth P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. The P–P bond length is 2.26 Å. In the thirteenth P+0.14- site, P+0.14- is bonded to one Cu2+ and three P+0.14- atoms to form distorted corner-sharing PCuP3 tetrahedra. In the fourteenth P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Cu2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Cu2+ atoms.