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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 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↗
DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.49–3.73 Å. In the second Tl1+ site, 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 (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the third Tl1+ site, 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 (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fourth Tl1+ site, 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 (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fifth Tl1+ site, 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 (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.15 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 a spread of Te–Te bond distances ranging from 3.01–3.28 Å. In the third Te1- site, Te1- is bonded to four Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.04 Å) and two longer (3.15 Å) Te–Te bond lengths. In the fourth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom. In the fifth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom.

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↗
DOE OSTI2020

Materials Data on Tl2Te3 by Materials Project

Tl2Te3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.46–3.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Tl3+ and three Te2- atoms. There are a spread of Te–Te bond distances ranging from 2.88–3.62 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Tl3+ and four equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te by Materials Project

Tl2Te crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Tl–Te bond distances ranging from 3.41–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.17 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.89 Å. In the fourth 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 3.31–3.85 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–4.20 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.36 Å. In the seventh 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 3.23–3.80 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–4.09 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.07 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.39 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te3 by Materials Project

Tl2Te3 is beta Boron-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.39–3.71 Å. In the second Tl3+ site, Tl3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.52–3.75 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl3+ and three Te2- atoms. There are a spread of Te–Te bond distances ranging from 2.88–3.27 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to six Tl3+ and two Te2- atoms. The Te–Te bond length is 3.13 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl3+ and three Te2- atoms.

36 MATERIALS SCIENCE↗