Materials Data on RbCu3SnSe4 by Materials Project

Abstract

RbCu3SnSe4 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 SnSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.03 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 SnSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.48 Å. Se2- is bonded to one Rb1+, three equivalent Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRbCu3Sn trigonal bipyramids.