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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Materials Data on TlIn5S8 by Materials Project

TlIn5S8 crystallizes in the triclinic P1 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 3.24–3.73 Å. There are five 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 49–50°. There are a spread of In–S bond distances ranging from 2.57–2.74 Å. In the second 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 49–50°. There are a spread of In–S bond distances ranging from 2.56–2.87 Å. In the third 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 2.44–3.28 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.43–2.62 Å. In the fifth 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 49–50°. There are a spread of In–S bond distances ranging from 2.51–2.75 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fifth 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 sixth S2- site, S2- is bonded in a 1-coordinate geometry to five In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn5S8 by Materials Project

TlIn5S8 crystallizes in the monoclinic Cm 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 3.27–3.69 Å. There are five 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 octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. In the second 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 47°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the third 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 2.47–3.21 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.22 Å. In the fifth 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 47–48°. There are a spread of In–S bond distances ranging from 2.65–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fourth 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 fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.

36 MATERIALS SCIENCE↗