Materials Data on CsHfCu3Se4 by Materials Project
CsHfCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent HfSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.10 Å. Hf4+ is bonded to four equivalent Se2- atoms to form HfSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Hf–Se bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent HfSe4 tetrahedra. All Cu–Se bond lengths are 2.69 Å. Se2- is bonded to one Cs1+, one Hf4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHfCu3 trigonal bipyramids.