Materials Data on Zn7P10 by Materials Project

Abstract

Zn7P10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form ZnP4 tetrahedra that share corners with three PZn2P2 tetrahedra, corners with seven ZnP4 tetrahedra, corners with two equivalent PZn3P2 trigonal bipyramids, and a cornercorner with one ZnP4 trigonal pyramid. There are a spread of Zn–P bond distances ranging from 2.40–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form ZnP4 tetrahedra that share corners with two PZn2P2 tetrahedra, corners with nine ZnP4 tetrahedra, a cornercorner with one PZn3P2 trigonal bipyramid, and an edgeedge with one ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.41–2.70 Å. In the third Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form distorted ZnP4 trigonal pyramids that share corners with four ZnP4 tetrahedra, corners with four PZn2P2 tetrahedra, and corners with two equivalent PZn3P2 trigonal bipyramids. There are two shorter (2.44 Å) and two longer (2.45 Å) Zn–P bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four P+1.40- atoms to form distorted ZnP4 tetrahedra that share corners with two equivalent PZn2P2 tetrahedra, corners with eight ZnP4 tetrahedra, a cornercorner with one ZnP4 trigonal pyramid, and an edgeedge with one ZnP4 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.36–2.75 Å. There are five inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded to two Zn2+ and two P+1.40- atoms to form distorted PZn2P2 tetrahedra that share a cornercorner with one PZn2P2 tetrahedra, corners with three ZnP4 tetrahedra, corners with five PZn3P2 trigonal bipyramids, and a cornercorner with one ZnP4 trigonal pyramid. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+1.40- site, P+1.40- is bonded to three Zn2+ and two P+1.40- atoms to form distorted PZn3P2 trigonal bipyramids that share corners with three ZnP4 tetrahedra, corners with five PZn2P2 tetrahedra, corners with three equivalent PZn5 trigonal bipyramids, a cornercorner with one ZnP4 trigonal pyramid, and an edgeedge with one PZn5 trigonal bipyramid. There are one shorter (2.19 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 Zn2+ and two P+1.40- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra, corners with five PZn3P2 trigonal bipyramids, and a cornercorner with one ZnP4 trigonal pyramid. In the fourth P+1.40- site, P+1.40- is bonded to five Zn2+ atoms to form distorted PZn5 trigonal bipyramids that share corners with five PZn2P2 tetrahedra, corners with seven PZn3P2 trigonal bipyramids, and an edgeedge with one PZn3P2 trigonal bipyramid. In the fifth P+1.40- site, P+1.40- is bonded in a 4-coordinate geometry to two Zn2+ and two P+1.40- atoms.