Materials Data on Cd3AsCl3 by Materials Project

Abstract

Cd3AsCl3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma 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 five Cl1- atoms to form distorted CdAsCl5 octahedra that share corners with eight CdAsCl5 octahedra and edges with two equivalent CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–3.20 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and four Cl1- atoms to form a mixture of corner and edge-sharing CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Cd–As bond lengths are 2.57 Å. There are two shorter (3.16 Å) and two longer (3.24 Å) Cd–Cl bond lengths. In the third Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As3- and three Cl1- atoms. The Cd–As bond length is 2.57 Å. There are two shorter (2.59 Å) and one longer (2.68 Å) Cd–Cl bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.