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Title: Materials Data on Sm14Au51 by Materials Project

Abstract

Au51Sm14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.10–3.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.09–3.37 Å. In the third Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.10–3.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 2.99–3.42 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.16–3.42 Å. There are thirteen inequivalent Au+0.82- sites. In the first Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Sm3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.15 Å. In the second Au+0.82- site,more » Au+0.82- is bonded to four Sm3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuSm4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.97 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Sm3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.17 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.83–3.08 Å. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.11 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and seven Au+0.82- atoms. There are one shorter (2.89 Å) and three longer (2.93 Å) Au–Au bond lengths. In the seventh Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and seven Au+0.82- atoms. There are one shorter (2.89 Å) and three longer (2.93 Å) Au–Au bond lengths. In the eighth Au+0.82- site, Au+0.82- is bonded to four Sm3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuSm4Au8 cuboctahedra. Both Au–Au bond lengths are 2.86 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a distorted trigonal planar geometry to three equivalent Sm3+ and eight Au+0.82- atoms. In the tenth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to three equivalent Sm3+ and eight Au+0.82- atoms. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.11 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Sm3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.88 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.06 Å.« less

Publication Date:
Other Number(s):
mp-1219385
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; Sm14Au51; Au-Sm
OSTI Identifier:
1724762
DOI:
https://doi.org/10.17188/1724762

Citation Formats

The Materials Project. Materials Data on Sm14Au51 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724762.
The Materials Project. Materials Data on Sm14Au51 by Materials Project. United States. doi:https://doi.org/10.17188/1724762
The Materials Project. 2020. "Materials Data on Sm14Au51 by Materials Project". United States. doi:https://doi.org/10.17188/1724762. https://www.osti.gov/servlets/purl/1724762. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1724762,
title = {Materials Data on Sm14Au51 by Materials Project},
author = {The Materials Project},
abstractNote = {Au51Sm14 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 11-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.10–3.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.09–3.37 Å. In the third Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.10–3.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to fourteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 2.99–3.42 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to fifteen Au+0.82- atoms. There are a spread of Sm–Au bond distances ranging from 3.16–3.42 Å. There are thirteen inequivalent Au+0.82- sites. In the first Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Sm3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.15 Å. In the second Au+0.82- site, Au+0.82- is bonded to four Sm3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuSm4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.97 Å. In the third Au+0.82- site, Au+0.82- is bonded in a 12-coordinate geometry to four Sm3+ and eight Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.17 Å. In the fourth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.83–3.08 Å. In the fifth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.11 Å. In the sixth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and seven Au+0.82- atoms. There are one shorter (2.89 Å) and three longer (2.93 Å) Au–Au bond lengths. In the seventh Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and seven Au+0.82- atoms. There are one shorter (2.89 Å) and three longer (2.93 Å) Au–Au bond lengths. In the eighth Au+0.82- site, Au+0.82- is bonded to four Sm3+ and eight Au+0.82- atoms to form a mixture of distorted edge and face-sharing AuSm4Au8 cuboctahedra. Both Au–Au bond lengths are 2.86 Å. In the ninth Au+0.82- site, Au+0.82- is bonded in a distorted trigonal planar geometry to three equivalent Sm3+ and eight Au+0.82- atoms. In the tenth Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to three equivalent Sm3+ and eight Au+0.82- atoms. In the eleventh Au+0.82- site, Au+0.82- is bonded in a 11-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.11 Å. In the twelfth Au+0.82- site, Au+0.82- is bonded in a 3-coordinate geometry to four Sm3+ and six Au+0.82- atoms. Both Au–Au bond lengths are 2.88 Å. In the thirteenth Au+0.82- site, Au+0.82- is bonded in a 4-coordinate geometry to four Sm3+ and seven Au+0.82- atoms. The Au–Au bond length is 3.06 Å.},
doi = {10.17188/1724762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}