Materials Data on CuSiO4 by Materials Project

Abstract

CuSiO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom.