Materials Data on InCuSeS by Materials Project

Abstract

CuInSSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra and corners with eight equivalent InSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.45 Å. Both Cu–S bond lengths are 2.32 Å. In3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form InSe2S2 tetrahedra that share corners with four equivalent InSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both In–Se bond lengths are 2.63 Å. Both In–S bond lengths are 2.54 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent SIn2Cu2 tetrahedra. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SIn2Cu2 tetrahedra that share corners with four equivalent SIn2Cu2 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.