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Title: Materials Data on Th2Ru6C5 by Materials Project

Abstract

Th2Ru6C5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are two shorter (2.69 Å) and four longer (2.87 Å) Th–C bond lengths. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Ru–C bond lengths. In the second Ru2+ site, Ru2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. In the third Ru2+ site, Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.10 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ru2+ atoms to form corner-sharing CRu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded in a 7-coordinate geometry to three equivalent Th4+, three Ru2+, and one C4- atom. The C–C bond length is 1.43 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5439
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; Th2Ru6C5; C-Ru-Th
OSTI Identifier:
1266940
DOI:
10.17188/1266940

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Th2Ru6C5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266940.
Persson, Kristin, & Project, Materials. Materials Data on Th2Ru6C5 by Materials Project. United States. doi:10.17188/1266940.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Th2Ru6C5 by Materials Project". United States. doi:10.17188/1266940. https://www.osti.gov/servlets/purl/1266940. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1266940,
title = {Materials Data on Th2Ru6C5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Th2Ru6C5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are two shorter (2.69 Å) and four longer (2.87 Å) Th–C bond lengths. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Ru–C bond lengths. In the second Ru2+ site, Ru2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. In the third Ru2+ site, Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.10 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ru2+ atoms to form corner-sharing CRu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded in a 7-coordinate geometry to three equivalent Th4+, three Ru2+, and one C4- atom. The C–C bond length is 1.43 Å.},
doi = {10.17188/1266940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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