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Cd3As2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. All Cd–As bond lengths are 2.81 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.
CdAs crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–2.99 Å. As2- is bonded in a 5-coordinate geometry to four equivalent Cd2+ and one As2- atom. The As–As bond length is 2.48 Å.
Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent As atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Cd–Cd bond lengths. All Cd–As bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent As atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent CdCd8As4 cuboctahedra, corners with eight equivalent AsCd12 cuboctahedra, edges with twenty-four CdCd8As4 cuboctahedra, faces with six equivalent AsCd12 cuboctahedra, and faces with twelve CdCd8As4 cuboctahedra. All Cd–As bond lengths are 3.20 Å. As is bonded to twelve Cd atoms to form AsCd12 cuboctahedra that share corners with four equivalent AsCd12 cuboctahedra, corners with eight equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen equivalent CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra.