Materials Data on AlCuSeS by Materials Project

Abstract

CuAl(S0.5Se0.5)2 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 AlSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.44 Å. Both Cu–S bond lengths are 2.33 Å. Al3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AlSe2S2 tetrahedra that share corners with four equivalent AlSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Al–Se bond lengths are 2.41 Å. Both Al–S bond lengths are 2.30 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form SeAl2Cu2 tetrahedra that share corners with four equivalent SeAl2Cu2 tetrahedra and corners with eight equivalent SAl2Cu2 tetrahedra. S2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form SAl2Cu2 tetrahedra that share corners with four equivalent SAl2Cu2 tetrahedra and corners with eight equivalent SeAl2Cu2 tetrahedra.