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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to eight Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.46–4.11 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.11 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to eight equivalent Tl1+ and six Te1- atoms. There are two shorter (3.11 Å) and four longer (3.40 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.49–3.72 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.16 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.02 Å) and two longer (3.16 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 9-coordinate geometry to eight equivalent Tl1+ and one Te1- atom.

36 MATERIALS SCIENCE↗