Materials Data on In3Cu(AsSe)2 by Materials Project

Abstract

CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 tetrahedra. All In–As bond lengths are 2.64 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.