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Title: Materials Data on Th3B2C3 by Materials Project

Abstract

Th3B2C3 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Th3B2C3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six C4- atoms to form ThC6 octahedra that share corners with four equivalent ThC6 octahedra, edges with four equivalent ThC6 octahedra, and edges with eight equivalent ThC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.66 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded to five C4- atoms to form ThC5 square pyramids that share corners with five equivalent ThC5 square pyramids, edges with four equivalent ThC6 octahedra, and edges with four equivalent ThC5 square pyramids. There are a spread of Th–C bond distances ranging from 2.65–2.76 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.51 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Th4+ atoms to form a mixture of corner and edge-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4-more » site, C4- is bonded to five Th4+ and one B atom to form distorted CTh5B octahedra that share corners with five equivalent CTh5B octahedra and edges with eight CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.« less

Publication Date:
Other Number(s):
mp-3182
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; Th3B2C3; B-C-Th
OSTI Identifier:
1205924
DOI:
10.17188/1205924

Citation Formats

The Materials Project. Materials Data on Th3B2C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205924.
The Materials Project. Materials Data on Th3B2C3 by Materials Project. United States. doi:10.17188/1205924.
The Materials Project. 2020. "Materials Data on Th3B2C3 by Materials Project". United States. doi:10.17188/1205924. https://www.osti.gov/servlets/purl/1205924. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1205924,
title = {Materials Data on Th3B2C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Th3B2C3 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Th3B2C3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six C4- atoms to form ThC6 octahedra that share corners with four equivalent ThC6 octahedra, edges with four equivalent ThC6 octahedra, and edges with eight equivalent ThC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.66 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded to five C4- atoms to form ThC5 square pyramids that share corners with five equivalent ThC5 square pyramids, edges with four equivalent ThC6 octahedra, and edges with four equivalent ThC5 square pyramids. There are a spread of Th–C bond distances ranging from 2.65–2.76 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.51 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Th4+ atoms to form a mixture of corner and edge-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Th4+ and one B atom to form distorted CTh5B octahedra that share corners with five equivalent CTh5B octahedra and edges with eight CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.},
doi = {10.17188/1205924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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