Materials Data on KNbSe2 by Materials Project

Kristin Persson
KNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.24 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.66 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Nb3+ atoms.
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