DOI: 10.17188/1723158
title: Materials Data on Zn4Cu5(TeO6)3 by Materials Project

description: Cu5Zn4(TeO6)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent TeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Cu–O bond distances ranging from 2.05–2.25 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, edges with two CuO6 octahedra, edges with two TeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TeO6 octahedra, corners with three ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cu–O bond distances ranging from 1.91–2.46 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent TeO6 octahedra, corners with three ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four CuO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Cu–O bond distances ranging from 2.07–2.25 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three CuO6 octahedra, corners with three TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one TeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three TeO6 octahedra, corners with four CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, an edgeedge with one TeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–76°. There are a spread of Zn–O bond distances ranging from 1.94–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TeO6 octahedra, corners with five CuO6 octahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Zn–O bond distances ranging from 1.91–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four CuO6 octahedra, corners with four TeO6 octahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Zn–O bond distances ranging from 1.91–2.01 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five CuO6 octahedra, corners with two ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three ZnO4 tetrahedra, corners with three ZnO5 trigonal bipyramids, and edges with three CuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, corners with three ZnO4 tetrahedra, corners with three ZnO5 trigonal bipyramids, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two Zn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two Zn2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Cu2+, two Zn2+, and one Te6+ atom to form distorted OZn2CuTe tetrahedra that share corners with three OZn2CuTe tetrahedra, a cornercorner with one OZnCu2Te trigonal pyramid, and an edgeedge with one OZnCu2Te trigonal pyramid. In the seventh O2- site, O2- is bonded to two Cu2+, one Zn2+, and one Te6+ atom to form distorted OZnCu2Te trigonal pyramids that share a cornercorner with one OZn2CuTe tetrahedra, corners with two OCu3Te trigonal pyramids, an edgeedge with one OZn2CuTe tetrahedra, and an edgeedge with one OCu3Te trigonal pyramid. In the eighth O2- site, O2- is bonded to two Cu2+, one Zn2+, and one Te6+ atom to form distorted OZnCu2Te trigonal pyramids that share corners with two OZn2CuTe tetrahedra, corners with two OCu3Te trigonal pyramids, an edgeedge with one OZn2CuTe tetrahedra, and an edgeedge with one OCu3Te trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Zn2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to one Cu2+, two Zn2+, and one Te6+ atom to form distorted OZn2CuTe tetrahedra that share corners with three OZn2CuTe tetrahedra, a cornercorner with one OZnCu2Te trigonal pyramid, and an edgeedge with one OZnCu2Te trigonal pyramid. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two Zn2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded to one Cu2+, two Zn2+, and one Te6+ atom to form distorted OZn2CuTe tetrahedra that share corners with two OZn2CuTe tetrahedra and corners with three OCu3Te trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Cu2+ and one Te6+ atom to form distorted OCu3Te trigonal pyramids that share a cornercorner with one OZnCu2Te trigonal pyramid and edges with two OCu3Te trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Cu2+ and one Te6+ atom to form distorted OCu3Te trigonal pyramids that share corners with two equivalent OZn2CuTe tetrahedra, a cornercorner with one OZnCu2Te trigonal pyramid, and edges with two OCu3Te trigonal pyramids.