Materials Data on Mn(NbSe2)3 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1696357
- Report Number(s):
- mp-1189932
- Country of Publication:
- United States
- Language:
- English
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