Materials Data on Cd4As2I3 by Materials Project

Cd4As2I3 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 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) Cd–As bond lengths. There are a spread of Cd–I bond distances ranging from 3.06–3.82 Å. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Cd–As bond length is 2.61 Å. All Cd–I bond lengths are 2.97 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Cd2+ and one As+2.50- atom to form corner-sharing AsCd3As tetrahedra. The As–As bond length is 2.46 Å. I1- is bonded in a 3-coordinate geometry to five Cd2+ atoms.