Materials Data on CdCu3NiSe4 by Materials Project

Abstract

NiCu3CdSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.35 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. Se2- is bonded to one Ni2+, three equivalent Cu+1.33+, and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeCdCu3Ni trigonal bipyramids.