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DOE OSTI2020

Materials Data on Tl3GeTe3 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2GeTe5 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl2GeTe3 by Materials Project

Tl2GeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and seven Te2- atoms. The Tl–Tl bond length is 3.62 Å. There are a spread of Tl–Te bond distances ranging from 3.27–4.29 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. The Tl–Tl bond length is 3.60 Å. There are a spread of Tl–Te bond distances ranging from 3.43–3.84 Å. Ge4+ is bonded to four Te2- atoms to form edge-sharing GeTe4 tetrahedra. There are a spread of Ge–Te bond distances ranging from 2.63–2.70 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tl1+, one Ge4+, and one Te2- atom. The Te–Te bond length is 3.49 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+, two equivalent Ge4+, and two equivalent Te2- atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent Ge4+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Tl1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗