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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb6Tl3SBr17 by Materials Project

Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a 3-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–3.26 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.61–2.85 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. The Nb–S bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.55–2.86 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.19–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.53–3.98 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and two Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a water-like geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Tl3SBr17 by Materials Project

Nb6Tl3SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.52–2.60 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Nb–Br bond distances ranging from 2.51–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. The Nb–S bond length is 2.29 Å. There are a spread of Nb–Br bond distances ranging from 2.52–2.90 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.14–3.98 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.21–4.10 Å. S2- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and two Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb+2.67+ and three Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.67+ and one Tl1+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Nb+2.67+ and one Tl1+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Nb+2.67+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Nb+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ and two Tl1+ atoms. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Nb+2.67+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗