Materials Data on Cd4Sb2I3 by Materials Project

Cd4Sb2I3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two Sb+2.50- and two equivalent I1- atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Cd–Sb bond lengths. There are one shorter (3.05 Å) and one longer (3.17 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one Sb+2.50- and three equivalent I1- atoms. The Cd–Sb bond length is 2.78 Å. All Cd–I bond lengths are 2.99 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to four Cd2+ atoms to form corner-sharing SbCd4 trigonal pyramids. In the second Sb+2.50- site, Sb+2.50- is bonded to three equivalent Cd2+ and one Sb+2.50- atom to form distorted corner-sharing SbCd3Sb tetrahedra. The Sb–Sb bond length is 2.83 Å. I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.