Materials Data on Tl3GeTe3 by Materials Project

Abstract

Tl3GeTe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.88 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–4.24 Å. In the fourth Tl1+ site, Tl1+ is bonded in a distorted square pyramidal geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.38–3.80 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.40–4.25 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.61–2.63 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom.