Materials Data on BaInCu3Se4 by Materials Project

Abstract

BaCu3InSe4 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 InSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 2.99 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 InSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.52 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one In3+ atom to form a mixture of distorted edge and corner-sharing SeBaInCu3 trigonal bipyramids.