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Title: Materials Data on Yb(MnAl2)4 by Materials Project

Abstract

Yb(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Yb–Mn bond lengths are 3.36 Å. There are four shorter (2.91 Å) and eight longer (3.26 Å) Yb–Al bond lengths. Mn is bonded to two equivalent Yb, two equivalent Mn, and eight Al atoms to form distorted MnYb2Mn2Al8 cuboctahedra that share corners with eight equivalent AlYb2Mn4Al6 cuboctahedra, corners with ten equivalent MnYb2Mn2Al8 cuboctahedra, edges with four equivalent MnYb2Mn2Al8 cuboctahedra, edges with four equivalent AlYb2Mn4Al6 cuboctahedra, faces with six equivalent MnYb2Mn2Al8 cuboctahedra, and faces with eight equivalent AlYb2Mn4Al6 cuboctahedra. Both Mn–Mn bond lengths are 2.59 Å. There are four shorter (2.56 Å) and four longer (2.65 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.95 Å. In the second Al site, Al is bonded to two equivalent Yb, four equivalent Mn, and six Al atoms to form distorted AlYb2Mn4Al6 cuboctahedra that share corners with eight equivalent MnYb2Mn2Al8 cuboctahedra, cornersmore » with ten equivalent AlYb2Mn4Al6 cuboctahedra, edges with three equivalent AlYb2Mn4Al6 cuboctahedra, edges with four equivalent MnYb2Mn2Al8 cuboctahedra, faces with seven equivalent AlYb2Mn4Al6 cuboctahedra, and faces with eight equivalent MnYb2Mn2Al8 cuboctahedra. Both Al–Al bond lengths are 2.81 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1104855
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Yb(MnAl2)4; Al-Mn-Yb
OSTI Identifier:
1672994
DOI:
10.17188/1672994

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Yb(MnAl2)4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1672994.
Persson, Kristin, & Project, Materials. Materials Data on Yb(MnAl2)4 by Materials Project. United States. doi:10.17188/1672994.
Persson, Kristin, and Project, Materials. 2018. "Materials Data on Yb(MnAl2)4 by Materials Project". United States. doi:10.17188/1672994. https://www.osti.gov/servlets/purl/1672994. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1672994,
title = {Materials Data on Yb(MnAl2)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Yb(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Yb–Mn bond lengths are 3.36 Å. There are four shorter (2.91 Å) and eight longer (3.26 Å) Yb–Al bond lengths. Mn is bonded to two equivalent Yb, two equivalent Mn, and eight Al atoms to form distorted MnYb2Mn2Al8 cuboctahedra that share corners with eight equivalent AlYb2Mn4Al6 cuboctahedra, corners with ten equivalent MnYb2Mn2Al8 cuboctahedra, edges with four equivalent MnYb2Mn2Al8 cuboctahedra, edges with four equivalent AlYb2Mn4Al6 cuboctahedra, faces with six equivalent MnYb2Mn2Al8 cuboctahedra, and faces with eight equivalent AlYb2Mn4Al6 cuboctahedra. Both Mn–Mn bond lengths are 2.59 Å. There are four shorter (2.56 Å) and four longer (2.65 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.95 Å. In the second Al site, Al is bonded to two equivalent Yb, four equivalent Mn, and six Al atoms to form distorted AlYb2Mn4Al6 cuboctahedra that share corners with eight equivalent MnYb2Mn2Al8 cuboctahedra, corners with ten equivalent AlYb2Mn4Al6 cuboctahedra, edges with three equivalent AlYb2Mn4Al6 cuboctahedra, edges with four equivalent MnYb2Mn2Al8 cuboctahedra, faces with seven equivalent AlYb2Mn4Al6 cuboctahedra, and faces with eight equivalent MnYb2Mn2Al8 cuboctahedra. Both Al–Al bond lengths are 2.81 Å.},
doi = {10.17188/1672994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}

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