Materials Data on Nb5Si3N by Materials Project
Nb5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of Nb–Si bond distances ranging from 2.65–3.01 Å. Both Nb–N bond lengths are 2.22 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NbSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Nb–Si bond lengths are 2.66 Å. Si4- is bonded in a 9-coordinate geometry to nine Nb3+ atoms. N3- is bonded to six equivalent Nb3+ atoms to form face-sharing NNb6 octahedra.
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