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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2GeSe3 by Materials Project

Tl2GeSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.06 Å. Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Ge2Se5 by Materials Project

Tl2Ge2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–4.14 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–4.04 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three Tl1+ and two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tl1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4GeSe4 by Materials Project

Tl4GeSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–4.01 Å. In the third Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent TlSe5 square pyramids, corners with three equivalent GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Tl–Se bond distances ranging from 3.18–3.44 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–3.77 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.08 Å) and two longer (3.34 Å) Tl–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent TlSe5 square pyramids and an edgeedge with one TlSe5 square pyramid. There are a spread of Ge–Se bond distances ranging from 2.39–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗