skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Th5C4 by Materials Project

Abstract

Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedramore » tilt angles range from 0–5°.« less

Publication Date:
Other Number(s):
mp-1217379
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; Th5C4; C-Th
OSTI Identifier:
1676936
DOI:
https://doi.org/10.17188/1676936

Citation Formats

The Materials Project. Materials Data on Th5C4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676936.
The Materials Project. Materials Data on Th5C4 by Materials Project. United States. doi:https://doi.org/10.17188/1676936
The Materials Project. 2020. "Materials Data on Th5C4 by Materials Project". United States. doi:https://doi.org/10.17188/1676936. https://www.osti.gov/servlets/purl/1676936. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676936,
title = {Materials Data on Th5C4 by Materials Project},
author = {The Materials Project},
abstractNote = {Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1676936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}