U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf5Si4 by Materials Project
Abstract
Hf5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.61–2.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom.
- Publication Date:
- Other Number(s):
- mp-17216
- 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; Hf-Si; Hf5Si4; crystal structure
- OSTI Identifier:
- 1192394
- DOI:
- https://doi.org/10.17188/1192394
Citation Formats
Materials Data on Hf5Si4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192394.
Materials Data on Hf5Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1192394
2020.
"Materials Data on Hf5Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1192394. https://www.osti.gov/servlets/purl/1192394. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1192394,
title = {Materials Data on Hf5Si4 by Materials Project},
abstractNote = {Hf5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.61–2.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom.},
doi = {10.17188/1192394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}