Materials Data on Cd2AsCl2 by Materials Project
Cd2AsCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As2- and four Cl1- atoms to form distorted CdAsCl4 trigonal bipyramids that share a cornercorner with one AsCd3As tetrahedra, corners with four equivalent CdAsCl4 trigonal bipyramids, and an edgeedge with one CdAsCl4 trigonal bipyramid. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.51–3.08 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to two equivalent As2- and two Cl1- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cd–As bond lengths. There are one shorter (2.69 Å) and one longer (2.79 Å) Cd–Cl bond lengths. As2- is bonded to three Cd2+ and one As2- atom to form AsCd3As tetrahedra that share corners with two equivalent AsCd3As tetrahedra, corners with five equivalent ClCd4 tetrahedra, and a cornercorner with one CdAsCl4 trigonal bipyramid. The As–As bond length is 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded to four Cd2+ atoms to form distorted ClCd4 tetrahedra that share corners with four equivalent ClCd4 tetrahedra, corners with five equivalent AsCd3As tetrahedra, and an edgeedge with one ClCd4 tetrahedra.