U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMn3Al2(HO2)6 by Materials Project
Abstract
LiMn3Al2(HO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with five AlO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the second Al3+ site, Al3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-762477
- 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; LiMn3Al2(HO2)6; Al-H-Li-Mn-O
- OSTI Identifier:
- 1292663
- DOI:
- https://doi.org/10.17188/1292663
Citation Formats
The Materials Project. Materials Data on LiMn3Al2(HO2)6 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1292663.
The Materials Project. Materials Data on LiMn3Al2(HO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1292663
The Materials Project. 2017.
"Materials Data on LiMn3Al2(HO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1292663. https://www.osti.gov/servlets/purl/1292663. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1292663,
title = {Materials Data on LiMn3Al2(HO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn3Al2(HO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with five AlO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Al3+, and one H1+ atom.},
doi = {10.17188/1292663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 23 00:00:00 EDT 2017},
month = {Fri Jun 23 00:00:00 EDT 2017}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.