BaCu3InSe4 crystallizes in the cubic P-43m space group. Ba(1) is bonded to four equivalent Se(1) atoms to form BaSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Ba(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent In(1)Se4 tetrahedra. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Ba(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded to one Ba(1), three equivalent Cu(1), and one In(1) atom to form a mixture of distorted corner and edge-sharing SeBaInCu3 trigonal bipyramids.
BaCu3InSe4 crystallizes in the cubic P-43m space group. Ba(1) is bonded to four equivalent Se(1) atoms to form BaSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Ba(1)-Se(1) bond lengths are 2.99 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Ba(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent In(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.68 Å. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Ba(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All In(1)-Se(1) bond lengths are 2.52 Å. Se(1) is bonded to one Ba(1), three equivalent Cu(1), and one In(1) atom to form a mixture of distorted corner and edge-sharing SeBaInCu3 trigonal bipyramids.