Materials Data on KCu3PbSe4 by Materials Project

Abstract

KCu3PbSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.97 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent PbSe4 tetrahedra. All Cu–Se bond lengths are 2.71 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.57 Å. Se2- is bonded to one K1+, three equivalent Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SeKCu3Pb trigonal bipyramids.