U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti3B4 by Materials Project
Abstract
Ti3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.33–2.52 Å. In the second Ti4+ site, Ti4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TiB12 cuboctahedra. There are eight shorter (2.40 Å) and four longer (2.43 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ti4+ and three B3- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ti4+ and two equivalent B3- atoms.
- Publication Date:
- Other Number(s):
- mp-1025170
- 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; B-Ti; Ti3B4; crystal structure
- OSTI Identifier:
- 1355426
- DOI:
- https://doi.org/10.17188/1355426
Citation Formats
Materials Data on Ti3B4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355426.
Materials Data on Ti3B4 by Materials Project. United States. doi:https://doi.org/10.17188/1355426
2020.
"Materials Data on Ti3B4 by Materials Project". United States. doi:https://doi.org/10.17188/1355426. https://www.osti.gov/servlets/purl/1355426. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1355426,
title = {Materials Data on Ti3B4 by Materials Project},
abstractNote = {Ti3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.33–2.52 Å. In the second Ti4+ site, Ti4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TiB12 cuboctahedra. There are eight shorter (2.40 Å) and four longer (2.43 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ti4+ and three B3- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ti4+ and two equivalent B3- atoms.},
doi = {10.17188/1355426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}