Materials Data on GaCuTeSe by Materials Project

Abstract

CuGaTeSe 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 Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.56 Å. Both Cu–Se bond lengths are 2.46 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight equivalent CuTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.51 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with four equivalent TeGa2Cu2 tetrahedra and corners with eight equivalent SeGa2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight equivalent TeGa2Cu2 tetrahedra.