Materials Data on CuP10 by Materials Project

Abstract

CuP10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuP10 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four P+0.20- atoms to form CuP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with two PCuP3 tetrahedra. There are three shorter (2.31 Å) and one longer (2.34 Å) Cu–P bond lengths. In the second Cu2+ site, Cu2+ is bonded to four P+0.20- atoms to form CuP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with six PCu2P2 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.28–2.32 Å. There are twenty inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to two Cu2+ and two P+0.20- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with five PCuP3 tetrahedra. There are one shorter (2.17 Å) and one longer (2.18 Å) P–P bond lengths. In the second 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 2.25–2.27 Å. In the third 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 2.20–2.23 Å. In the fourth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the fifth 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 2.20–2.27 Å. In the sixth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the seventh 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 2.21–2.24 Å. In the eighth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.21 Å) and one longer (2.30 Å) P–P bond lengths. In the ninth P+0.20- site, P+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two P+0.20- atoms. Both P–P bond lengths are 2.17 Å. In the tenth 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 2.24 Å. In the eleventh P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with five PCu2P2 tetrahedra. In the twelfth 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 2.24 Å. In the thirteenth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) P–P bond lengths. In the fourteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share corners with two CuP4 tetrahedra and corners with four PCu2P2 tetrahedra. In the fifteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted corner-sharing PCuP3 tetrahedra. The P–P bond length is 2.34 Å. In the sixteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share corners with two CuP4 tetrahedra and corners with four PCu2P2 tetrahedra. The P–P bond length is 2.25 Å. In the seventeenth P+0.20- site, P+0.20- is bonded in a distorted T-shaped geometry to three P+0.20- atoms. In the eighteenth P+0.20- site, P+0.20- is bonded to one Cu2+ and three P+0.20- atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with five PCu2P2 tetrahedra. The P–P bond length is 2.26 Å. In the nineteenth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. In the twentieth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms.