Materials Data on Mn(NbSe2)3 by Materials Project
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1189932
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Mn(NbSe2)3; Mn-Nb-Se
- OSTI Identifier:
- 1696357
- DOI:
- https://doi.org/10.17188/1696357
Citation Formats
The Materials Project. Materials Data on Mn(NbSe2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1696357.
The Materials Project. Materials Data on Mn(NbSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1696357
The Materials Project. 2020.
"Materials Data on Mn(NbSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1696357. https://www.osti.gov/servlets/purl/1696357. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1696357,
title = {Materials Data on Mn(NbSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1696357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}