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Title: Materials Data on Th11(Ru2C3)6 by Materials Project

Abstract

Th11Ru12C18 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two thorium molecules and one Th5(Ru2C3)3 framework. In the Th5(Ru2C3)3 framework, there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing ThC6 pentagonal pyramids. There are three shorter (2.74 Å) and three longer (2.88 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight C4- atoms. There are four shorter (2.63 Å) and four longer (2.80 Å) Th–C bond lengths. Ru+2.33+ is bonded in a trigonal non-coplanar geometry to three C4- atoms. There are two shorter (1.98 Å) and one longer (2.10 Å) Ru–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 7-coordinate geometry to four equivalent Th4+, two equivalent Ru+2.33+, and one C4- atom. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four Th4+ and two equivalent Ru+2.33+ atoms to form a mixture of edge and corner-sharing CTh4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°.

Publication Date:
Other Number(s):
mp-2868
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; Th11(Ru2C3)6; C-Ru-Th
OSTI Identifier:
1202756
DOI:
https://doi.org/10.17188/1202756

Citation Formats

The Materials Project. Materials Data on Th11(Ru2C3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202756.
The Materials Project. Materials Data on Th11(Ru2C3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1202756
The Materials Project. 2020. "Materials Data on Th11(Ru2C3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1202756. https://www.osti.gov/servlets/purl/1202756. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1202756,
title = {Materials Data on Th11(Ru2C3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Th11Ru12C18 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two thorium molecules and one Th5(Ru2C3)3 framework. In the Th5(Ru2C3)3 framework, there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent C4- atoms to form distorted corner-sharing ThC6 pentagonal pyramids. There are three shorter (2.74 Å) and three longer (2.88 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight C4- atoms. There are four shorter (2.63 Å) and four longer (2.80 Å) Th–C bond lengths. Ru+2.33+ is bonded in a trigonal non-coplanar geometry to three C4- atoms. There are two shorter (1.98 Å) and one longer (2.10 Å) Ru–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 7-coordinate geometry to four equivalent Th4+, two equivalent Ru+2.33+, and one C4- atom. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four Th4+ and two equivalent Ru+2.33+ atoms to form a mixture of edge and corner-sharing CTh4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–68°.},
doi = {10.17188/1202756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}