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DOE OSTI · 1696357

Materials Data on Mn(NbSe2)3 by Materials Project

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Abstract

Mn(NbSe2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent MnSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.63 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Mn–Se bond lengths are 2.43 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.

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36 MATERIALS SCIENCEcrystal structureMn(NbSe2)3Mn-Nb-Se

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2020-05-02. Materials Data on Mn(NbSe2)3 by Materials Project. https://doi.org/10.17188/1696357

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