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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.23 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted corner, edge, and face-sharing STl3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.24 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5S6 by Materials Project

TlIn5S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.52 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the second In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) In–S bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.24 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.20+ atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three In+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5S7 by Materials Project

TlIn5S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.82 Å. There are five inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.72 Å. In the second In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.59–2.82 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.56–3.26 Å. In the fourth In+2.60+ site, In+2.60+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.84 Å. In the fifth In+2.60+ site, In+2.60+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.67 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three equivalent In+2.60+ atoms to form distorted STl2In3 trigonal bipyramids that share corners with six SIn5 square pyramids, edges with two SIn5 square pyramids, and edges with four equivalent STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded to five In+2.60+ atoms to form SIn5 square pyramids that share corners with four equivalent STl2In3 trigonal bipyramids, edges with four equivalent SIn5 square pyramids, and an edgeedge with one STl2In3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.60+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four In+2.60+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.60+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.60+ atoms to form a mixture of distorted edge and corner-sharing STl2In3 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and three In+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn3S5 by Materials Project

TlIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m 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 3.20–3.89 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.50–3.11 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.57 Å) and four longer (2.72 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.62 Å) and two longer (2.76 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Tl1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.91 Å. In3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of In–S bond distances ranging from 2.78–2.90 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, two equivalent In3+, and two equivalent S2- atoms. There are one shorter (2.10 Å) and one longer (3.15 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tl1+, one In3+, and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the monoclinic C2/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 3.29–3.46 Å. In the second 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 3.27–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent In3+ and six equivalent S2- atoms to form distorted TlIn2S6 hexagonal bipyramids that share corners with two equivalent TlIn2S6 hexagonal bipyramids, corners with six equivalent STl3InS trigonal bipyramids, edges with six equivalent TlIn2S6 hexagonal bipyramids, and edges with two equivalent STl3InS trigonal bipyramids. Both Tl–In bond lengths are 3.26 Å. There are four shorter (3.20 Å) and two longer (3.23 Å) Tl–S bond lengths. In3+ is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both In–S bond lengths are 3.04 Å. S2- is bonded to three equivalent Tl1+, one In3+, and one S2- atom to form distorted STl3InS trigonal bipyramids that share corners with three equivalent TlIn2S6 hexagonal bipyramids, corners with ten equivalent STl3InS trigonal bipyramids, an edgeedge with one TlIn2S6 hexagonal bipyramid, and edges with three equivalent STl3InS trigonal bipyramids. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.44 Å. In3+ is bonded to four equivalent S2- atoms to form edge-sharing InS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗