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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlCu3S2 by Materials Project

TlCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuS2 by Materials Project

CuTlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent TlS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Tl3+ is bonded to four equivalent S2- atoms to form TlS4 tetrahedra that share corners with four equivalent TlS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Tl–S bond lengths are 2.64 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Tl3+ atoms to form corner-sharing STl2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu7S4 by Materials Project

TlCu7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.19 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.78 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. All Tl–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ and two Tl1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Cu1+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(Cu3S2)2 by Materials Project

TlCu6S4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.17+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu4S3 by Materials Project

TlCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.45 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.25+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(CuS)2 by Materials Project

TlCu2S2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu+1.50+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.35 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu7S4 by Materials Project

TlCu7S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.38 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.90 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.92 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.93 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.25–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cu1+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗