U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrFe12Si2B by Materials Project
Abstract
Fe12Si2ZrB crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.54–2.87 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Fe, four equivalent B, and four equivalent Si atoms. All Zr–Fe bond lengths are 2.64 Å. All Zr–B bond lengths are 2.61 Å. All Zr–Si bond lengths are 2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent Fe, one B, and two Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.33 Å. There are one shorter (2.42 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, six Fe, and two Si atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Fe–Fe bond lengths. There are one shorter (2.45 Å) and one longermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-653838
- 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; ZrFe12Si2B; B-Fe-Si-Zr
- OSTI Identifier:
- 1281248
- DOI:
- https://doi.org/10.17188/1281248
Citation Formats
The Materials Project. Materials Data on ZrFe12Si2B by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281248.
The Materials Project. Materials Data on ZrFe12Si2B by Materials Project. United States. doi:https://doi.org/10.17188/1281248
The Materials Project. 2020.
"Materials Data on ZrFe12Si2B by Materials Project". United States. doi:https://doi.org/10.17188/1281248. https://www.osti.gov/servlets/purl/1281248. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281248,
title = {Materials Data on ZrFe12Si2B by Materials Project},
author = {The Materials Project},
abstractNote = {Fe12Si2ZrB crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.54–2.87 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Fe, four equivalent B, and four equivalent Si atoms. All Zr–Fe bond lengths are 2.64 Å. All Zr–B bond lengths are 2.61 Å. All Zr–Si bond lengths are 2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent Fe, one B, and two Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.33 Å. There are one shorter (2.42 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, six Fe, and two Si atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Fe–Fe bond lengths. There are one shorter (2.45 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, two equivalent Fe, and one Si atom. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Si bond length is 2.35 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to one Zr, two equivalent Fe, two equivalent B, and two equivalent Si atoms. Both Fe–B bond lengths are 2.41 Å. Both Fe–Si bond lengths are 2.49 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Zr and eight Fe atoms. B is bonded in a distorted body-centered cubic geometry to one Zr, six Fe, and one Si atom. The B–Si bond length is 2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Zr, nine Fe, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to nine Fe, one B, and one Si atom.},
doi = {10.17188/1281248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}