Materials Data on CdHg4Te5 by Materials Project

Abstract

Hg4CdTe5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with six HgTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hg–Te bond distances ranging from 3.05–3.10 Å. In the second Hg2+ site, Hg2+ is bonded to six Te2- atoms to form HgTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four HgTe6 octahedra, an edgeedge with one CdTe6 octahedra, and edges with eleven HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hg–Te bond distances ranging from 3.05–3.14 Å. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent HgTe6 octahedra, edges with two equivalent CdTe6 octahedra, and edges with ten HgTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.05 Å) and four longer (3.06 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Hg2+ atoms to form a mixture of edge and corner-sharing TeHg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four Hg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Te2- site, Te2- is bonded to four equivalent Hg2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.