Materials Data on RbZrCu3Se4 by Materials Project

Abstract

RbZrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent ZrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.00 Å. Zr4+ is bonded to four equivalent Se2- atoms to form ZrSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Zr–Se bond lengths are 2.50 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent ZrSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Se2- is bonded to one Rb1+, one Zr4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeRbZrCu3 trigonal bipyramids.