Materials Data on CdHg4Se5 by Materials Project

Abstract

Hg4CdSe5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Hg2+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Hg2 tetrahedra.