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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlAgTe by Materials Project

AgTlTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Tl1+ and four equivalent Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.38–3.63 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.12 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+, two equivalent Tl1+, and six equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.85 Å. There are a spread of Tl–Te bond distances ranging from 3.51–3.68 Å. Te2- is bonded in a 10-coordinate geometry to four equivalent Ag1+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AgTe2 by Materials Project

AgTl3Te2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to four Tl1+ and four Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.32–3.68 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.09 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and four Te2- atoms. There are one shorter (3.70 Å) and one longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.32–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+, three Tl1+, and five Te2- atoms. The Tl–Tl bond length is 3.76 Å. There are a spread of Tl–Te bond distances ranging from 3.35–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Tl1+, and five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.29–3.83 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to one Ag1+ and seven Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Ag1+ and seven Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAg3Te2 by Materials Project

Ag3TlTe2 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six equivalent Te2- atoms. There are four shorter (3.05 Å) and two longer (3.52 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Ag–Tl bond lengths are 3.00 Å. All Ag–Te bond lengths are 3.25 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and four equivalent Te2- atoms. All Tl–Te bond lengths are 3.33 Å. Te2- is bonded in a 10-coordinate geometry to eight Ag1+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗