Materials Data on Tl2GeTe5 by Materials Project

Abstract

Tl2GeTe5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.46 Å) and four longer (3.65 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.61 Å) and four longer (3.93 Å) Tl–Te bond lengths. Ge2+ is bonded to four Te+0.80- atoms to form edge-sharing GeTe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Ge–Te bond lengths. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent Te+0.80- atoms. Both Te–Te bond lengths are 2.96 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted rectangular see-saw-like geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.14 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to four Tl1+, one Ge2+, and one Te+0.80- atom.