Materials Data on Cu3TeO8 by Materials Project

Abstract

Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Te atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Cu and one Te atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom.