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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlAs5S8 by Materials Project

TlAs5S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.74 Å. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.39 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.31 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two As3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsS2 by Materials Project

TlAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.47 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.37 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded to three Tl1+ and one As3+ atom to form distorted corner-sharing STl3As trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AsS3 by Materials Project

Tl3AsS3 crystallizes in the orthorhombic Pbca 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 five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.74 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.95–3.71 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Tl1+ and one As3+ atom. In the second S2- site, S2- is bonded to four Tl1+ and one As3+ atom to form distorted edge-sharing STl4As trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Tl1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AsS4 by Materials Project

Tl3AsS4 crystallizes in the orthorhombic Pnma 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 S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.70 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.05–3.79 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.19 Å) and one longer (2.22 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Tl1+ and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Tl1+ and one As5+ atom. In the third S2- site, S2- is bonded to five Tl1+ and one As5+ atom to form distorted edge-sharing STl5As octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3AsS3 by Materials Project

Tl3AsS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.64 Å. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Tl1+ and one As3+ atom.

36 MATERIALS SCIENCE↗