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.
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