Materials Data on Cd2As3I by Materials Project

Abstract

Cd2As3I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three As1- and two equivalent I1- atoms to form distorted CdAs3I2 trigonal bipyramids that share corners with two equivalent AsCd2As2 tetrahedra, corners with four equivalent CdAs3I2 trigonal bipyramids, and corners with four AsCd2As2 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.70–2.79 Å. There are one shorter (3.04 Å) and one longer (3.51 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three As1- and two equivalent I1- atoms. There are two shorter (2.70 Å) and one longer (2.80 Å) Cd–As bond lengths. There are one shorter (3.05 Å) and one longer (3.51 Å) Cd–I bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted AsCd2As2 trigonal pyramids that share corners with three equivalent AsCd2As2 tetrahedra, corners with three equivalent CdAs3I2 trigonal bipyramids, and corners with three AsCd2As2 trigonal pyramids. There are one shorter (2.46 Å) and one longer (2.48 Å) As–As bond lengths. In the second As1- site, As1- is bonded to two Cd2+ and two As1- atoms to form distorted AsCd2As2 tetrahedra that share corners with two equivalent CdAs3I2 trigonal bipyramids and corners with six AsCd2As2 trigonal pyramids. The As–As bond length is 2.48 Å. In the third As1- site, As1- is bonded to two equivalent Cd2+ and two As1- atoms to form distorted AsCd2As2 trigonal pyramids that share corners with three equivalent AsCd2As2 tetrahedra, a cornercorner with one CdAs3I2 trigonal bipyramid, and corners with three AsCd2As2 trigonal pyramids. I1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.