Materials Data on Cd3AsI3 by Materials Project
Cd3AsI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.84 Å) and two longer (2.99 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and two I1- atoms to form corner-sharing CdAs2I2 tetrahedra. Both Cd–As bond lengths are 2.60 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one As3- and three I1- atoms to form corner-sharing CdAsI3 tetrahedra. The Cd–As bond length is 2.59 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms.