Materials Data on CdIn2(SeS)2 by Materials Project
CdIn2S2Se2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent InSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.65 Å. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe3S3 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cd–Se bond lengths are 2.63 Å. In3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form InSe3S3 octahedra that share corners with six CdS4 tetrahedra and edges with six equivalent InSe3S3 octahedra. All In–Se bond lengths are 2.77 Å. All In–S bond lengths are 2.68 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids. S2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three equivalent In3+ atoms.