Materials Data on Nb5Se4 by Materials Project
Nb5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five equivalent Se atoms to form a mixture of distorted edge and corner-sharing NbSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.63–2.71 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Nb–Se bond lengths are 2.88 Å. Se is bonded in a 6-coordinate geometry to six Nb atoms.
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