Materials Data on Cs3AlI6 by Materials Project

Cs3AlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent I1- atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent CsI6 octahedra, and faces with four equivalent AlI6 octahedra. All Cs–I bond lengths are 4.54 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.62 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent CsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.78 Å. I1- is bonded in a distorted linear geometry to five Cs1+ and one Al3+ atom.