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Title: Materials Data on Mn6Al31Cu2 by Materials Project

Abstract

Mn6Cu2Al31 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 in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.94 Å. In the second 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 2.49–2.74 Å. In the third Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.44–2.81 Å. In the fourth 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 2.40–2.53 Å. Cu is bonded in a 12-coordinate geometry to one Cu and eleven Al atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.89 Å. There are thirteen inequivalent Al sites. In the first 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 2.66–3.07more » Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. There are two shorter (2.86 Å) and four longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are two shorter (2.73 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Mn, two equivalent Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are one shorter (2.45 Å) and four longer (2.67 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Cu, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.95 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and ten Al atoms. There are four shorter (2.75 Å) and one longer (3.00 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are one shorter (2.73 Å) and two longer (2.93 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and six Al atoms. All Al–Al bond lengths are 2.94 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are one shorter (2.74 Å) and one longer (2.95 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Cu and six Al atoms. Both Al–Al bond lengths are 2.78 Å. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Cu, and five Al atoms. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Mn, one Cu, and nine Al atoms. The Al–Al bond length is 2.84 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1211191
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; Mn6Al31Cu2; Al-Cu-Mn
OSTI Identifier:
1652762
DOI:
https://doi.org/10.17188/1652762

Citation Formats

The Materials Project. Materials Data on Mn6Al31Cu2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652762.
The Materials Project. Materials Data on Mn6Al31Cu2 by Materials Project. United States. doi:https://doi.org/10.17188/1652762
The Materials Project. 2020. "Materials Data on Mn6Al31Cu2 by Materials Project". United States. doi:https://doi.org/10.17188/1652762. https://www.osti.gov/servlets/purl/1652762. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652762,
title = {Materials Data on Mn6Al31Cu2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6Cu2Al31 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 in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.49–2.94 Å. In the second 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 2.49–2.74 Å. In the third Mn site, Mn is bonded in a distorted cuboctahedral geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.44–2.81 Å. In the fourth 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 2.40–2.53 Å. Cu is bonded in a 12-coordinate geometry to one Cu and eleven Al atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.89 Å. There are thirteen inequivalent Al sites. In the first 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 2.66–3.07 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. There are two shorter (2.86 Å) and four longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are two shorter (2.73 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Mn, two equivalent Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.54–2.87 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are one shorter (2.45 Å) and four longer (2.67 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Cu, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.95 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and ten Al atoms. There are four shorter (2.75 Å) and one longer (3.00 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are one shorter (2.73 Å) and two longer (2.93 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Cu, and six Al atoms. All Al–Al bond lengths are 2.94 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are one shorter (2.74 Å) and one longer (2.95 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Cu and six Al atoms. Both Al–Al bond lengths are 2.78 Å. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Cu, and five Al atoms. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Mn, one Cu, and nine Al atoms. The Al–Al bond length is 2.84 Å.},
doi = {10.17188/1652762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}