Materials Data on Cd4As2Cl3 by Materials Project

Abstract

Cd4As2Cl3 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 As+2.50- and two equivalent Cl1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–As bond lengths. There are one shorter (2.71 Å) and one longer (2.95 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Cl1- atoms. The Cd–As bond length is 2.61 Å. All Cd–Cl bond lengths are 2.67 Å. There are two inequivalent As+2.50- sites. In the first 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 2.43 Å. In the second As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.