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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3SBr7 by Materials Project

Ta3SBr7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3SBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. In the second Ta3+ site, Ta3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing TaSBr5 octahedra. The Ta–S bond length is 2.41 Å. There are a spread of Ta–Br bond distances ranging from 2.56–2.84 Å. S2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ta3+ atoms. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ta3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4S9Br8 by Materials Project

Ta4S9Br8 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two Ta4S9Br8 clusters. Ta5+ is bonded to five S2- and two Br+0.25- atoms to form a mixture of face and corner-sharing TaS5Br2 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.54 Å. Both Ta–Br bond lengths are 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms. There are two inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗