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Title: Materials Data on Sm2Si5Ru3 by Materials Project

Abstract

Sm2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.87–3.17 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.47 Å) and one longer (2.51 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.42 Å) and two longer (2.65 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Sm3+, four Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sm3+, three Ru2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.86 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ andmore » four equivalent Ru2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697708
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; Sm2Si5Ru3; Ru-Si-Sm
OSTI Identifier:
1285187
DOI:
10.17188/1285187

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sm2Si5Ru3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285187.
Persson, Kristin, & Project, Materials. Materials Data on Sm2Si5Ru3 by Materials Project. United States. doi:10.17188/1285187.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sm2Si5Ru3 by Materials Project". United States. doi:10.17188/1285187. https://www.osti.gov/servlets/purl/1285187. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285187,
title = {Materials Data on Sm2Si5Ru3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sm2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.87–3.17 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.47 Å) and one longer (2.51 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.42 Å) and two longer (2.65 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Sm3+, four Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sm3+, three Ru2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.86 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ru2+ atoms.},
doi = {10.17188/1285187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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