Materials Data on AlCdInS4 by Materials Project

CdInAlS4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CdInAlS4 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent CdS6 octahedra. All Cd–S bond lengths are 2.68 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.40 Å) and three longer (2.53 Å) In–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.18 Å) and three longer (2.42 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one In3+ atom.