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Title: Materials Data on Hf2Si4Ru3 by Materials Project

Abstract

Hf2Ru3Si4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.75–3.30 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.69–2.92 Å. There are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.63 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form distorted edge-sharing RuSi6 pentagonal pyramids. There are a spread of Ru–Si bond distances ranging from 2.43–2.68 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.45 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+ and four Ru+2.67+ atoms. In the second Si4- site, Si4- is bondedmore » in a 10-coordinate geometry to four Hf4+ and four Ru+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+, five Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, four Ru+2.67+, and two Si4- atoms. The Si–Si bond length is 2.55 Å. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Hf4+, four Ru+2.67+, and one Si4- atom.« less

Publication Date:
Other Number(s):
mp-31022
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; Hf2Si4Ru3; Hf-Ru-Si
OSTI Identifier:
1205354
DOI:
10.17188/1205354

Citation Formats

The Materials Project. Materials Data on Hf2Si4Ru3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1205354.
The Materials Project. Materials Data on Hf2Si4Ru3 by Materials Project. United States. doi:10.17188/1205354.
The Materials Project. 2017. "Materials Data on Hf2Si4Ru3 by Materials Project". United States. doi:10.17188/1205354. https://www.osti.gov/servlets/purl/1205354. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1205354,
title = {Materials Data on Hf2Si4Ru3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2Ru3Si4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.75–3.30 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.69–2.92 Å. There are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.63 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form distorted edge-sharing RuSi6 pentagonal pyramids. There are a spread of Ru–Si bond distances ranging from 2.43–2.68 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.45 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+ and four Ru+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+ and four Ru+2.67+ atoms. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Hf4+, five Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, four Ru+2.67+, and two Si4- atoms. The Si–Si bond length is 2.55 Å. In the fifth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Hf4+, four Ru+2.67+, and one Si4- atom.},
doi = {10.17188/1205354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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