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Title: Materials Data on ThB4Mo by Materials Project

Abstract

ThMoB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.78–2.88 Å. Mo2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.41–2.45 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to two equivalent Th4+, four equivalent Mo2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.78 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Mo2+, and three B+1.50- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Th4+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.86 Å.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1268942
Report Number(s):
mp-5557
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; ThB4Mo; B-Mo-Th

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ThB4Mo by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268942.
Persson, Kristin, & Project, Materials. Materials Data on ThB4Mo by Materials Project. United States. https://doi.org/10.17188/1268942
Persson, Kristin, and Project, Materials. Wed . "Materials Data on ThB4Mo by Materials Project". United States. https://doi.org/10.17188/1268942. https://www.osti.gov/servlets/purl/1268942.
@article{osti_1268942,
title = {Materials Data on ThB4Mo by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ThMoB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.78–2.88 Å. Mo2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.41–2.45 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to two equivalent Th4+, four equivalent Mo2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.78 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Mo2+, and three B+1.50- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Th4+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.86 Å.},
doi = {10.17188/1268942},
url = {https://www.osti.gov/biblio/1268942}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}