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Title: Materials Data on Zr(MnAl)6 by Materials Project

Abstract

Zr(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Mn and eight Al atoms to form distorted ZrMn8Al8 hexagonal bipyramids that share corners with eight equivalent ZrMn8Al8 hexagonal bipyramids, edges with eight equivalent MnZr2Mn4Al6 cuboctahedra, edges with two equivalent ZrMn8Al8 hexagonal bipyramids, and faces with eight equivalent MnZr2Mn4Al6 cuboctahedra. All Zr–Mn bond lengths are 3.25 Å. There are a spread of Zr–Al bond distances ranging from 2.88–2.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Zr, four Mn, and six Al atoms to form distorted MnZr2Mn4Al6 cuboctahedra that share corners with ten equivalent MnZr2Mn4Al6 cuboctahedra, edges with four equivalent MnZr2Mn4Al6 cuboctahedra, edges with two equivalent ZrMn8Al8 hexagonal bipyramids, faces with six equivalent MnZr2Mn4Al6 cuboctahedra, and faces with two equivalent ZrMn8Al8 hexagonal bipyramids. There are two shorter (2.45 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.54–2.60 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Mn and six Al atoms. There are a spread of Mn–Al bond distances ranging from 2.58–2.66 Å. Theremore » are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Zr, six Mn, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Zr, six Mn, and one Al atom. The Al–Al bond length is 2.77 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, six Mn, and two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-1215711
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; Zr(MnAl)6; Al-Mn-Zr
OSTI Identifier:
1676660
DOI:
https://doi.org/10.17188/1676660

Citation Formats

The Materials Project. Materials Data on Zr(MnAl)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676660.
The Materials Project. Materials Data on Zr(MnAl)6 by Materials Project. United States. doi:https://doi.org/10.17188/1676660
The Materials Project. 2019. "Materials Data on Zr(MnAl)6 by Materials Project". United States. doi:https://doi.org/10.17188/1676660. https://www.osti.gov/servlets/purl/1676660. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676660,
title = {Materials Data on Zr(MnAl)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Mn and eight Al atoms to form distorted ZrMn8Al8 hexagonal bipyramids that share corners with eight equivalent ZrMn8Al8 hexagonal bipyramids, edges with eight equivalent MnZr2Mn4Al6 cuboctahedra, edges with two equivalent ZrMn8Al8 hexagonal bipyramids, and faces with eight equivalent MnZr2Mn4Al6 cuboctahedra. All Zr–Mn bond lengths are 3.25 Å. There are a spread of Zr–Al bond distances ranging from 2.88–2.98 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Zr, four Mn, and six Al atoms to form distorted MnZr2Mn4Al6 cuboctahedra that share corners with ten equivalent MnZr2Mn4Al6 cuboctahedra, edges with four equivalent MnZr2Mn4Al6 cuboctahedra, edges with two equivalent ZrMn8Al8 hexagonal bipyramids, faces with six equivalent MnZr2Mn4Al6 cuboctahedra, and faces with two equivalent ZrMn8Al8 hexagonal bipyramids. There are two shorter (2.45 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.54–2.60 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Mn and six Al atoms. There are a spread of Mn–Al bond distances ranging from 2.58–2.66 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Zr, six Mn, and three Al atoms. There are one shorter (2.62 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Zr, six Mn, and one Al atom. The Al–Al bond length is 2.77 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, six Mn, and two equivalent Al atoms.},
doi = {10.17188/1676660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}