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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3SBr7 by Materials Project

Nb3SBr7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3SBr7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one S2- and five Br1- atoms to form distorted edge-sharing NbSBr5 octahedra. The Nb–S bond length is 2.41 Å. There are a spread of Nb–Br bond distances ranging from 2.57–2.85 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(SBr)2 by Materials Project

Nb(SBr)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb(SBr)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are a spread of Nb–Br bond distances ranging from 2.75–2.81 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.02 Å. In the second S+1.50- site, S+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗