Materials Data on TlBTe2 by Materials Project

Abstract

TlBTe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to ten Te2- atoms to form distorted TlTe10 tetrahedra that share corners with six equivalent TlTe10 tetrahedra, corners with twelve equivalent BTe4 tetrahedra, faces with four equivalent BTe4 tetrahedra, and faces with twelve equivalent TlTe10 tetrahedra. There are four shorter (3.23 Å) and six longer (3.73 Å) Tl–Te bond lengths. B3+ is bonded to four equivalent Te2- atoms to form distorted BTe4 tetrahedra that share corners with twelve equivalent TlTe10 tetrahedra, corners with twelve equivalent BTe4 tetrahedra, and faces with four equivalent TlTe10 tetrahedra. All B–Te bond lengths are 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.23 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to six equivalent Tl1+, four equivalent B3+, and four equivalent Te2- atoms.