U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThCrB4 by Materials Project
Abstract
ThCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.72–2.83 Å. Cr2+ is bonded in a 11-coordinate geometry to one Cr2+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–B bond distances ranging from 2.34–2.37 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.95 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. The B–B bond length is 1.89 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-22528
- 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; ThCrB4; B-Cr-Th
- OSTI Identifier:
- 1198763
- DOI:
- https://doi.org/10.17188/1198763
Citation Formats
The Materials Project. Materials Data on ThCrB4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1198763.
The Materials Project. Materials Data on ThCrB4 by Materials Project. United States. doi:https://doi.org/10.17188/1198763
The Materials Project. 2020.
"Materials Data on ThCrB4 by Materials Project". United States. doi:https://doi.org/10.17188/1198763. https://www.osti.gov/servlets/purl/1198763. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1198763,
title = {Materials Data on ThCrB4 by Materials Project},
author = {The Materials Project},
abstractNote = {ThCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.72–2.83 Å. Cr2+ is bonded in a 11-coordinate geometry to one Cr2+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–B bond distances ranging from 2.34–2.37 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.95 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. The B–B bond length is 1.89 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms.},
doi = {10.17188/1198763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}