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Title: Materials Data on Be46Ru7 by Materials Project

Abstract

Be46Ru7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.52 Å. All Be–Ru bond lengths are 2.51 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spreadmore » of Be–Be bond distances ranging from 2.37–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.40–2.49 Å. All Be–Ru bond lengths are 2.54 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.34 Å. Both Be–Ru bond lengths are 2.49 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.34 Å. There are one shorter (2.38 Å) and two longer (2.45 Å) Be–Ru bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.33 Å. Both Be–Ru bond lengths are 2.50 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.35 Å. There are one shorter (2.39 Å) and two longer (2.44 Å) Be–Ru bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the nineteenth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.25 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.30 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. The Be–Be bond length is 2.03 Å. There are one shorter (2.34 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.31 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-fourth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.25 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.14 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.45 Å) Be–Ru bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Be–Ru bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.46 Å) Be–Ru bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Ru site, Ru is bonded in a 12-coordinate geometry to twelve Be atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227622
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; Be46Ru7; Be-Ru
OSTI Identifier:
1653120
DOI:
https://doi.org/10.17188/1653120

Citation Formats

The Materials Project. Materials Data on Be46Ru7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653120.
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The Materials Project. Materials Data on Be46Ru7 by Materials Project. United States. doi:https://doi.org/10.17188/1653120
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The Materials Project. 2020. "Materials Data on Be46Ru7 by Materials Project". United States. doi:https://doi.org/10.17188/1653120. https://www.osti.gov/servlets/purl/1653120. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1653120,
title = {Materials Data on Be46Ru7 by Materials Project},
author = {The Materials Project},
abstractNote = {Be46Ru7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.52 Å. All Be–Ru bond lengths are 2.51 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.40–2.49 Å. All Be–Ru bond lengths are 2.54 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.34 Å. Both Be–Ru bond lengths are 2.49 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.34 Å. There are one shorter (2.38 Å) and two longer (2.45 Å) Be–Ru bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.33 Å. Both Be–Ru bond lengths are 2.50 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.35 Å. There are one shorter (2.39 Å) and two longer (2.44 Å) Be–Ru bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the nineteenth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.25 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.30 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. The Be–Be bond length is 2.03 Å. There are one shorter (2.34 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.31 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-fourth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.25 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.14 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.45 Å) Be–Ru bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Be–Ru bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.46 Å) Be–Ru bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Ru site, Ru is bonded in a 12-coordinate geometry to twelve Be atoms.},
doi = {10.17188/1653120},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1653120
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