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Title: Materials Data on Th5C by Materials Project

Abstract

CTh5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to twelve Th atoms to form ThTh12 cuboctahedra that share corners with nine equivalent ThTh12 cuboctahedra, corners with six equivalent CTh6 octahedra, edges with fifteen ThTh12 cuboctahedra, faces with twelve ThTh12 cuboctahedra, and a faceface with one CTh6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Th–Th bond distances ranging from 3.58–3.71 Å. In the second Th site, Th is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing ThTh12 cuboctahedra. All Th–Th bond lengths are 3.59 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to three equivalent Th and three equivalent C atoms. All Th–C bond lengths are 2.57 Å. C is bonded to six equivalent Th atoms to form CTh6 octahedra that share corners with twelve equivalent ThTh12 cuboctahedra, edges with six equivalent CTh6 octahedra, and faces with two equivalent ThTh12 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1217298
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; Th5C; C-Th
OSTI Identifier:
1732538
DOI:
https://doi.org/10.17188/1732538

Citation Formats

The Materials Project. Materials Data on Th5C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732538.
The Materials Project. Materials Data on Th5C by Materials Project. United States. doi:https://doi.org/10.17188/1732538
The Materials Project. 2020. "Materials Data on Th5C by Materials Project". United States. doi:https://doi.org/10.17188/1732538. https://www.osti.gov/servlets/purl/1732538. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732538,
title = {Materials Data on Th5C by Materials Project},
author = {The Materials Project},
abstractNote = {CTh5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded to twelve Th atoms to form ThTh12 cuboctahedra that share corners with nine equivalent ThTh12 cuboctahedra, corners with six equivalent CTh6 octahedra, edges with fifteen ThTh12 cuboctahedra, faces with twelve ThTh12 cuboctahedra, and a faceface with one CTh6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Th–Th bond distances ranging from 3.58–3.71 Å. In the second Th site, Th is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing ThTh12 cuboctahedra. All Th–Th bond lengths are 3.59 Å. In the third Th site, Th is bonded in a distorted T-shaped geometry to three equivalent Th and three equivalent C atoms. All Th–C bond lengths are 2.57 Å. C is bonded to six equivalent Th atoms to form CTh6 octahedra that share corners with twelve equivalent ThTh12 cuboctahedra, edges with six equivalent CTh6 octahedra, and faces with two equivalent ThTh12 cuboctahedra.},
doi = {10.17188/1732538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}