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Title: Materials Data on Sc44Ru7 by Materials Project

Abstract

Sc44Ru7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ru atom. There are a spread of Sc–Sc bond distances ranging from 3.23–3.43 Å. The Sc–Ru bond length is 2.77 Å. In the second Sc site, Sc is bonded in a distorted single-bond geometry to two equivalent Sc and two Ru atoms. Both Sc–Sc bond lengths are 3.12 Å. There are one shorter (2.67 Å) and one longer (3.15 Å) Sc–Ru bond lengths. In the third Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Ru atoms. There are two shorter (3.32 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.03 Å) and one longer (3.12 Å) Sc–Ru bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.95 Å. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.34 Å. Allmore » Sc–Ru bond lengths are 2.98 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form distorted ScSc12 cuboctahedra that share edges with three equivalent RuSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are three shorter (3.28 Å) and three longer (3.62 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.27 Å. All Sc–Ru bond lengths are 2.98 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are two shorter (3.17 Å) and two longer (3.26 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.32 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are one shorter (3.05 Å) and two longer (3.69 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.42 Å. In the tenth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Ru bond lengths are 2.71 Å. In the eleventh Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Ru atoms. There are one shorter (2.80 Å) and one longer (3.13 Å) Sc–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Sc atoms to form RuSc12 cuboctahedra that share corners with six RuSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the second Ru site, Ru is bonded in a 12-coordinate geometry to twelve Sc atoms. In the third Ru site, Ru is bonded to twelve Sc atoms to form a mixture of distorted corner and face-sharing RuSc12 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1209947
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; Sc44Ru7; Ru-Sc
OSTI Identifier:
1740199
DOI:
https://doi.org/10.17188/1740199

Citation Formats

The Materials Project. Materials Data on Sc44Ru7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740199.
The Materials Project. Materials Data on Sc44Ru7 by Materials Project. United States. doi:https://doi.org/10.17188/1740199
The Materials Project. 2020. "Materials Data on Sc44Ru7 by Materials Project". United States. doi:https://doi.org/10.17188/1740199. https://www.osti.gov/servlets/purl/1740199. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740199,
title = {Materials Data on Sc44Ru7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc44Ru7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ru atom. There are a spread of Sc–Sc bond distances ranging from 3.23–3.43 Å. The Sc–Ru bond length is 2.77 Å. In the second Sc site, Sc is bonded in a distorted single-bond geometry to two equivalent Sc and two Ru atoms. Both Sc–Sc bond lengths are 3.12 Å. There are one shorter (2.67 Å) and one longer (3.15 Å) Sc–Ru bond lengths. In the third Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Ru atoms. There are two shorter (3.32 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.03 Å) and one longer (3.12 Å) Sc–Ru bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.95 Å. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Ru bond lengths are 2.98 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form distorted ScSc12 cuboctahedra that share edges with three equivalent RuSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are three shorter (3.28 Å) and three longer (3.62 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.27 Å. All Sc–Ru bond lengths are 2.98 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are two shorter (3.17 Å) and two longer (3.26 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.32 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are one shorter (3.05 Å) and two longer (3.69 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.42 Å. In the tenth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Ru bond lengths are 2.71 Å. In the eleventh Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Ru atoms. There are one shorter (2.80 Å) and one longer (3.13 Å) Sc–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Sc atoms to form RuSc12 cuboctahedra that share corners with six RuSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the second Ru site, Ru is bonded in a 12-coordinate geometry to twelve Sc atoms. In the third Ru site, Ru is bonded to twelve Sc atoms to form a mixture of distorted corner and face-sharing RuSc12 cuboctahedra.},
doi = {10.17188/1740199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}