Materials Data on Cd4HgSe5 by Materials Project

Abstract

HgCd4Se5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 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 six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.70 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the seventh Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra.