Materials Data on Cd7P10 by Materials Project

Abstract

Cd7P10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form CdP4 tetrahedra that share corners with three PCd2P2 tetrahedra, corners with nine CdP4 tetrahedra, a cornercorner with one PCd3P2 trigonal bipyramid, and an edgeedge with one CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.62–2.85 Å. In the second Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 tetrahedra that share corners with four PCd2P2 tetrahedra, corners with seven CdP4 tetrahedra, corners with two equivalent PCd3P2 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. There are a spread of Cd–P bond distances ranging from 2.62–2.71 Å. In the third Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 tetrahedra that share corners with four PCd2P2 tetrahedra, corners with eight CdP4 tetrahedra, a cornercorner with one CdP4 trigonal pyramid, and an edgeedge with one CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.55–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four P+1.40- atoms to form distorted CdP4 trigonal pyramids that share corners with four CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, and corners with two equivalent PCd3P2 trigonal bipyramids. There are two shorter (2.63 Å) and two longer (2.65 Å) Cd–P bond lengths. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with six PCd2P2 tetrahedra, corners with seven PCd5 trigonal bipyramids, and an edgeedge with one PCd3P2 trigonal bipyramid. In the second P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form PCd2P2 tetrahedra that share corners with three equivalent PCd2P2 tetrahedra, corners with four CdP4 tetrahedra, corners with five PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form distorted PCd2P2 tetrahedra that share corners with three CdP4 tetrahedra, corners with three PCd2P2 tetrahedra, corners with five PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. The P–P bond length is 2.21 Å. In the fourth P+1.40- site, P+1.40- is bonded to two Cd2+ and two P+1.40- atoms to form distorted PCd2P2 tetrahedra that share corners with four CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, corners with two PCd5 trigonal bipyramids, and a cornercorner with one CdP4 trigonal pyramid. The P–P bond length is 2.20 Å. In the fifth P+1.40- site, P+1.40- is bonded to three Cd2+ and two P+1.40- atoms to form distorted PCd3P2 trigonal bipyramids that share corners with three CdP4 tetrahedra, corners with six PCd2P2 tetrahedra, corners with three equivalent PCd5 trigonal bipyramids, a cornercorner with one CdP4 trigonal pyramid, and an edgeedge with one PCd5 trigonal bipyramid.