U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn6Al31Ni2 by Materials Project
Abstract
Al31Mn6Ni2 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share faces with two equivalent AlMn2Al8Ni2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.46–2.79 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.41–2.54 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.97 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.51–2.78 Å. Ni is bonded in a 12-coordinate geometry to one Ni and eleven Al atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–Al bond distances ranging from 2.45–2.91 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalentmore »
- Publication Date:
- Other Number(s):
- mp-30179
- 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; Al-Mn-Ni; Mn6Al31Ni2; crystal structure
- OSTI Identifier:
- 1204595
- DOI:
- https://doi.org/10.17188/1204595
Citation Formats
Materials Data on Mn6Al31Ni2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204595.
Materials Data on Mn6Al31Ni2 by Materials Project. United States. doi:https://doi.org/10.17188/1204595
2020.
"Materials Data on Mn6Al31Ni2 by Materials Project". United States. doi:https://doi.org/10.17188/1204595. https://www.osti.gov/servlets/purl/1204595. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1204595,
title = {Materials Data on Mn6Al31Ni2 by Materials Project},
abstractNote = {Al31Mn6Ni2 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share faces with two equivalent AlMn2Al8Ni2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.46–2.79 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.41–2.54 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.97 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.51–2.78 Å. Ni is bonded in a 12-coordinate geometry to one Ni and eleven Al atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–Al bond distances ranging from 2.45–2.91 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.03 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.44–2.97 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.04 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn, one Ni, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the eighth Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the ninth Al site, Al is bonded in a 5-coordinate geometry to one Mn, two equivalent Ni, and six Al atoms. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and six Al atoms. In the twelfth Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. In the thirteenth Al site, Al is bonded to two Mn, two equivalent Ni, and eight Al atoms to form distorted AlMn2Al8Ni2 cuboctahedra that share a faceface with one MnAl12 cuboctahedra and a faceface with one AlMn2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.48 Å.},
doi = {10.17188/1204595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}