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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlSbS2 by Materials Project

TlSbS2 crystallizes in the triclinic P-1 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 seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.05–3.91 Å. In the second 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 3.15–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.94 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing STl3Sb2 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Tl1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSbS2 by Materials Project

TlSbS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–S bond distances ranging from 3.20–3.34 Å. In the second Tl1+ site, Tl1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TlS6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Tl–S bond distances ranging from 3.22–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.88 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the second S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 square pyramids. In the third S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Tl1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing STl3Sb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSbS2 by Materials Project

TlSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Tl–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.91 Å) and four longer (2.92 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Tl1+ and two equivalent Sb3+ atoms to form STl4Sb2 octahedra that share corners with six equivalent STl4Sb2 octahedra and edges with twelve STl2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗