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DOE OSTI2020

Materials Data on TaInS2 by Materials Project

TaInS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. In1+ is bonded in a linear geometry to two equivalent S2- atoms. Both In–S bond lengths are 2.90 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta3+ and one In1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TaInS2 by Materials Project

TaInS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. In1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All In–S bond lengths are 3.25 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ and three equivalent In1+ atoms.

36 MATERIALS SCIENCE↗