U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn13Fe3O32 by Materials Project
Abstract
Mn13Fe3O32 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+4.31+ sites. In the first Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the fifth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedramore »
- Publication Date:
- Other Number(s):
- mp-771188
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Mn-O; Mn13Fe3O32; crystal structure
- OSTI Identifier:
- 1300350
- DOI:
- https://doi.org/10.17188/1300350
Citation Formats
Materials Data on Mn13Fe3O32 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300350.
Materials Data on Mn13Fe3O32 by Materials Project. United States. doi:https://doi.org/10.17188/1300350
2020.
"Materials Data on Mn13Fe3O32 by Materials Project". United States. doi:https://doi.org/10.17188/1300350. https://www.osti.gov/servlets/purl/1300350. Pub date:Fri May 01 04:00:00 UTC 2020
@article{osti_1300350,
title = {Materials Data on Mn13Fe3O32 by Materials Project},
abstractNote = {Mn13Fe3O32 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+4.31+ sites. In the first Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. In the fourth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the fifth Mn+4.31+ site, Mn+4.31+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. All Fe–O bond lengths are 1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.31+ and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.31+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.31+ and one Fe+2.67+ atom.},
doi = {10.17188/1300350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}