Materials Data on Zn2TeSe by Materials Project

Abstract

Zn2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing ZnTe3Se tetrahedra. All Zn–Te bond lengths are 2.62 Å. The Zn–Se bond length is 2.48 Å. In the second Zn2+ site, Zn2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing ZnTeSe3 tetrahedra. The Zn–Te bond length is 2.67 Å. All Zn–Se bond lengths are 2.55 Å. Te2- is bonded to four Zn2+ atoms to form TeZn4 tetrahedra that share corners with six equivalent TeZn4 tetrahedra and corners with six equivalent SeZn4 tetrahedra. Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with six equivalent TeZn4 tetrahedra and corners with six equivalent SeZn4 tetrahedra.