Materials Data on BaYCu3Se4 by Materials Project

Abstract

BaYCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.01 Å. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.61 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.75 Å. Se2- is bonded to one Ba2+, one Y3+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeBaYCu3 trigonal bipyramids.