Materials Data on Cd2GaCuS4 by Materials Project
CuCd2GaS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.32–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SCd3Cu tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SCd3Ga tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ga3+ atom to form corner-sharing SCdGaCu2 tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SCdGa2Cu tetrahedra.