U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaMn6O12 by Materials Project
Abstract
BaMn6O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.23 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spreadmore »
- Publication Date:
- Other Number(s):
- mp-1228093
- 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; Ba-Mn-O; BaMn6O12; crystal structure
- OSTI Identifier:
- 1699148
- DOI:
- https://doi.org/10.17188/1699148
Citation Formats
Materials Data on BaMn6O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699148.
Materials Data on BaMn6O12 by Materials Project. United States. doi:https://doi.org/10.17188/1699148
2020.
"Materials Data on BaMn6O12 by Materials Project". United States. doi:https://doi.org/10.17188/1699148. https://www.osti.gov/servlets/purl/1699148. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1699148,
title = {Materials Data on BaMn6O12 by Materials Project},
abstractNote = {BaMn6O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.23 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.},
doi = {10.17188/1699148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}