U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThTi3 by Materials Project
Abstract
ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-1187446
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Th-Ti; ThTi3; crystal structure
- OSTI Identifier:
- 1738682
- DOI:
- https://doi.org/10.17188/1738682
Citation Formats
Materials Data on ThTi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738682.
Materials Data on ThTi3 by Materials Project. United States. doi:https://doi.org/10.17188/1738682
2020.
"Materials Data on ThTi3 by Materials Project". United States. doi:https://doi.org/10.17188/1738682. https://www.osti.gov/servlets/purl/1738682. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738682,
title = {Materials Data on ThTi3 by Materials Project},
abstractNote = {ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.},
doi = {10.17188/1738682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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