Materials Data on Cd3Hg by Materials Project

Abstract

HgCd3 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hg is bonded to six equivalent Hg and six equivalent Cd atoms to form HgCd6Hg6 cuboctahedra that share corners with six equivalent HgCd6Hg6 cuboctahedra, corners with twelve equivalent CdCd12 cuboctahedra, edges with six equivalent HgCd6Hg6 cuboctahedra, edges with twelve equivalent CdCd9Hg3 cuboctahedra, faces with six equivalent HgCd6Hg6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Hg–Hg bond lengths are 3.14 Å. All Hg–Cd bond lengths are 3.39 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent HgCd6Hg6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent HgCd6Hg6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Hg and nine Cd atoms to form CdCd9Hg3 cuboctahedra that share corners with eighteen equivalent CdCd9Hg3 cuboctahedra, edges with six equivalent HgCd6Hg6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with six equivalent HgCd6Hg6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.