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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te+1.67- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.69 Å. In the second Tl1+ site, Tl1+ is bonded to six Te+1.67- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are two shorter (3.23 Å) and four longer (3.45 Å) Tl–Te bond lengths. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 2-coordinate geometry to ten Tl1+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 8-coordinate geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.46 Å. There are a spread of Tl–Te bond distances ranging from 3.33–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–Te bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Tl1+ and two Te+1.67- atoms. There are one shorter (3.24 Å) and one longer (3.46 Å) Tl–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 7-coordinate geometry to six Tl1+ and one Te+1.67- atom. The Te–Te bond length is 3.07 Å. In the second Te+1.67- site, Te+1.67- is bonded in a distorted q6 geometry to ten Tl1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four equivalent Te+1.67- atoms.

36 MATERIALS SCIENCE↗