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Title: Materials Data on YThC3 by Materials Project

Abstract

ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine C+2.33- atoms. There are a spread of Th–C bond distances ranging from 2.54–2.85 Å. Y3+ is bonded in a 6-coordinate geometry to six C+2.33- atoms. There are three shorter (2.55 Å) and three longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to two equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th4C pentagonal bipyramids, and edges with four equivalent CY2Th2C trigonal bipyramids. The C–C bond length is 1.38 Å. In the second C+2.33- site, C+2.33- is bonded to four equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent CY2Th4C pentagonal bipyramids, corners with twelve equivalent CY2Th2C trigonal bipyramids, edges with two equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th2C trigonal bipyramids, and faces with four equivalent CY2Th4C pentagonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1216018
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; YThC3; C-Th-Y
OSTI Identifier:
1748789
DOI:
https://doi.org/10.17188/1748789

Citation Formats

The Materials Project. Materials Data on YThC3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748789.
The Materials Project. Materials Data on YThC3 by Materials Project. United States. doi:https://doi.org/10.17188/1748789
The Materials Project. 2020. "Materials Data on YThC3 by Materials Project". United States. doi:https://doi.org/10.17188/1748789. https://www.osti.gov/servlets/purl/1748789. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748789,
title = {Materials Data on YThC3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine C+2.33- atoms. There are a spread of Th–C bond distances ranging from 2.54–2.85 Å. Y3+ is bonded in a 6-coordinate geometry to six C+2.33- atoms. There are three shorter (2.55 Å) and three longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to two equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th4C pentagonal bipyramids, and edges with four equivalent CY2Th2C trigonal bipyramids. The C–C bond length is 1.38 Å. In the second C+2.33- site, C+2.33- is bonded to four equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent CY2Th4C pentagonal bipyramids, corners with twelve equivalent CY2Th2C trigonal bipyramids, edges with two equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th2C trigonal bipyramids, and faces with four equivalent CY2Th4C pentagonal bipyramids.},
doi = {10.17188/1748789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}