Materials Data on InCuTeSe by Materials Project

Abstract

CuInTeSe 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 InTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.59 Å. Both Cu–Se bond lengths are 2.48 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight equivalent CuTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.70 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu2 tetrahedra that share corners with four equivalent TeIn2Cu2 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra. 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 TeIn2Cu2 tetrahedra.