DOI: 10.17188/1652571
title: Materials Data on Zn7Cd2(PO4)6 by Materials Project

description: Cd2Zn7(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with three PO4 tetrahedra, corners with three ZnO4 trigonal pyramids, and edges with two PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.57 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with three PO4 tetrahedra, corners with three ZnO4 trigonal pyramids, and edges with two PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.57 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.17–2.75 Å. In the fourth Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with three PO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.55 Å. In the fifth Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with three PO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.55 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.66 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.67 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.74 Å. There are twenty-eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.18 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.15 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the eighth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.18 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.20 Å. In the tenth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.20 Å. In the eleventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.23 Å. In the twelfth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.25 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one CdO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.09 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one CdO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four PO4 tetrahedra and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.10 Å. In the sixteenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four PO4 tetrahedra and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.12 Å. In the seventeenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.13 Å. In the eighteenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.13 Å. In the nineteenth Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.18 Å. In the twentieth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.13 Å. In the twenty-first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent CdO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.13 Å. In the twenty-second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.14 Å. In the twenty-third Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.15 Å. In the twenty-fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four PO4 tetrahedra and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.18 Å. In the twenty-fifth Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.75 Å. In the twenty-sixth Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.75 Å. In the twenty-seventh Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.75 Å. In the twenty-eighth Zn2+ site, Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.71 Å. There are twenty-four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO7 pentagonal bipyramid, corners with two ZnO5 trigonal bipyramids, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO7 pentagonal bipyramid, corners with two ZnO5 trigonal bipyramids, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO7 pentagonal bipyramids, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one CdO7 pentagonal bipyramid. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO7 pentagonal bipyramids, corners with two ZnO5 trigonal bipyramids, and an edgeedge with one CdO7 pentagonal bipyramid. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO5 trigonal bipyramids and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO7 pentagonal bipyramids, corners with two ZnO5 trigonal bipyramids, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one CdO7 pentagonal bipyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO7 pentagonal bipyramids, corners with two ZnO5 trigonal bipyramids, a cornercorner with one ZnO4 tr