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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbSeI by Materials Project

NbSeI crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent Se2- and three equivalent I1- atoms to form distorted edge-sharing NbSe3I3 octahedra. All Nb–Se bond lengths are 2.56 Å. All Nb–I bond lengths are 3.04 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSeI3 by Materials Project

NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(SeI)2 by Materials Project

Nb(SeI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SeI)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four equivalent I1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Nb–Se bond lengths. There are two shorter (3.00 Å) and two longer (3.01 Å) Nb–I bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗