U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiVB4 by Materials Project
Abstract
TiVB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.37 Å. V2+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.31 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent V2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.
- Publication Date:
- Other Number(s):
- mp-1216667
- 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-V; TiVB4; crystal structure
- OSTI Identifier:
- 1663751
- DOI:
- https://doi.org/10.17188/1663751
Citation Formats
Materials Data on TiVB4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663751.
Materials Data on TiVB4 by Materials Project. United States. doi:https://doi.org/10.17188/1663751
2020.
"Materials Data on TiVB4 by Materials Project". United States. doi:https://doi.org/10.17188/1663751. https://www.osti.gov/servlets/purl/1663751. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1663751,
title = {Materials Data on TiVB4 by Materials Project},
abstractNote = {TiVB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.37 Å. V2+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.31 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent V2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.74 Å.},
doi = {10.17188/1663751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}