Materials Data on NbHSe2 by Materials Project
(NbSe2)2H2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two hydrogen molecules and two NbSe2 sheets oriented in the (0, 0, 1) direction. In each NbSe2 sheet, Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
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