Materials Data on Cu2P7 by Materials Project

Abstract

Cu2P7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra and corners with ten PCuP3 tetrahedra. There are two shorter (2.27 Å) and two longer (2.33 Å) Cu–P bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra, corners with six PCuP3 tetrahedra, and corners with two equivalent PCu2P2 trigonal pyramids. There are three shorter (2.29 Å) and one longer (2.40 Å) Cu–P bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra and corners with eight PCuP3 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.31–2.39 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four P+0.43- atoms to form CuP4 tetrahedra that share corners with two CuP4 tetrahedra and corners with ten PCuP3 tetrahedra. There are three shorter (2.30 Å) and one longer (2.38 Å) Cu–P bond lengths. There are nine inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form distorted PCuP3 tetrahedra that share corners with three CuP4 tetrahedra, corners with five PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. There are a spread of P–P bond distances ranging from 2.19–2.24 Å. In the second P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form distorted PCuP3 tetrahedra that share corners with four CuP4 tetrahedra, corners with seven PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. All P–P bond lengths are 2.21 Å. In the third P+0.43- site, P+0.43- is bonded in a trigonal non-coplanar geometry to three P+0.43- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form PCuP3 tetrahedra that share corners with four CuP4 tetrahedra, corners with six PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.43- site, P+0.43- is bonded to one Cu+1.50+ and three P+0.43- atoms to form distorted PCuP3 tetrahedra that share corners with three CuP4 tetrahedra and corners with seven PCuP3 tetrahedra. The P–P bond length is 2.21 Å. In the sixth P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra, corners with nine PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. In the seventh P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form distorted PCu2P2 trigonal pyramids that share corners with two equivalent CuP4 tetrahedra and corners with eight PCuP3 tetrahedra. In the eighth P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra, corners with seven PCuP3 tetrahedra, and a cornercorner with one PCu2P2 trigonal pyramid. In the ninth P+0.43- site, P+0.43- is bonded to two Cu+1.50+ and two equivalent P+0.43- atoms to form distorted PCu2P2 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with ten PCuP3 tetrahedra.