Materials Data on Cu3P15I2 by Materials Project

Abstract

Cu3P15I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to three P+0.20- and one I1- atom to form CuP3I tetrahedra that share corners with two CuP3I tetrahedra, corners with two PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. There are a spread of Cu–P bond distances ranging from 2.29–2.32 Å. The Cu–I bond length is 2.61 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to two P+0.20- and two I1- atoms to form CuP2I2 tetrahedra that share a cornercorner with one PCuP3 tetrahedra and corners with two CuP3I tetrahedra. Both Cu–P bond lengths are 2.32 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cu–I bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded to three P+0.20- and one I1- atom to form CuP3I tetrahedra that share corners with two CuP3I tetrahedra, corners with two PCuP3 tetrahedra, and corners with two equivalent PCuP3 trigonal pyramids. There are a spread of Cu–P bond distances ranging from 2.29–2.33 Å. The Cu–I bond length is 2.60 Å. There are fifteen inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.19–2.24 Å. In the second P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.22–2.31 Å. In the third P+0.20- site, P+0.20- is bonded to one Cu+1.67+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one PCuP3 tetrahedra, corners with two CuP3I tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. There are a spread of P–P bond distances ranging from 2.21–2.24 Å. In the fourth P+0.20- site, P+0.20- is bonded in a 4-coordinate geometry to one Cu+1.67+ and three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.22–2.35 Å. In the fifth P+0.20- site, P+0.20- is bonded to one Cu+1.67+ and three P+0.20- atoms to form distorted PCuP3 trigonal pyramids that share corners with two equivalent CuP3I tetrahedra, corners with two PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. The P–P bond length is 2.25 Å. In the sixth P+0.20- site, P+0.20- is bonded to one Cu+1.67+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one CuP3I tetrahedra, a cornercorner with one PCuP3 tetrahedra, and a cornercorner with one PCuP3 trigonal pyramid. The P–P bond length is 2.21 Å. In the seventh P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.20–2.30 Å. In the eighth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.20 Å. In the ninth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.27 Å. In the tenth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.20 Å. In the eleventh P+0.20- site, P+0.20- is bonded to one Cu+1.67+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share corners with two CuP3I tetrahedra, corners with two PCuP3 tetrahedra, and corners with two PCuP3 trigonal pyramids. There are one shorter (2.19 Å) and one longer (2.22 Å) P–P bond lengths. In the twelfth P+0.20- site, P+0.20- is bonded to two Cu+1.67+ and two P+0.20- atoms to form distorted PCu2P2 trigonal pyramids that share a cornercorner with one CuP3I tetrahedra, corners with three PCuP3 tetrahedra, and a cornercorner with one PCuP3 trigonal pyramid. In the thirteenth P+0.20- site, P+0.20- is bonded to one Cu+1.67+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share corners with two PCuP3 tetrahedra and a cornercorner with one PCu2P2 trigonal pyramid. In the fourteenth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. In the fifteenth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to three P+0.20- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Cu+1.67+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Cu+1.67+ atoms.