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DOE OSTI2020

Materials Data on Nb3Cl8 by Materials Project

Nb3Cl8 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Nb3Cl8 sheets oriented in the (0, 0, 1) direction. Nb+2.67+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl4 by Materials Project

NbCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbCl4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.32–2.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl5 by Materials Project

NbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗