U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrGa6FeCo5 by Materials Project
Abstract
ZrFeCo5Ga6 is beta Uranium-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Zr is bonded in a 2-coordinate geometry to two equivalent Fe, six Co, and twelve Ga atoms. Both Zr–Fe bond lengths are 3.14 Å. There are a spread of Zr–Co bond distances ranging from 2.80–3.14 Å. There are a spread of Zr–Ga bond distances ranging from 3.06–3.21 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four Co, and six Ga atoms. There are two shorter (2.69 Å) and two longer (2.78 Å) Fe–Co bond lengths. There are four shorter (2.40 Å) and two longer (2.56 Å) Fe–Ga bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Zr, two equivalent Fe, five Co, and six Ga atoms. There are one shorter (2.51 Å) and four longer (3.06 Å) Co–Co bond lengths. There are four shorter (2.55 Å) and two longer (2.61 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to one Zr, seven Co, and six Ga atoms. There are two shorter (2.79 Å) and four longer (3.08 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215361
- 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; ZrGa6FeCo5; Co-Fe-Ga-Zr
- OSTI Identifier:
- 1687610
- DOI:
- https://doi.org/10.17188/1687610
Citation Formats
The Materials Project. Materials Data on ZrGa6FeCo5 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1687610.
The Materials Project. Materials Data on ZrGa6FeCo5 by Materials Project. United States. doi:https://doi.org/10.17188/1687610
The Materials Project. 2019.
"Materials Data on ZrGa6FeCo5 by Materials Project". United States. doi:https://doi.org/10.17188/1687610. https://www.osti.gov/servlets/purl/1687610. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1687610,
title = {Materials Data on ZrGa6FeCo5 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrFeCo5Ga6 is beta Uranium-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Zr is bonded in a 2-coordinate geometry to two equivalent Fe, six Co, and twelve Ga atoms. Both Zr–Fe bond lengths are 3.14 Å. There are a spread of Zr–Co bond distances ranging from 2.80–3.14 Å. There are a spread of Zr–Ga bond distances ranging from 3.06–3.21 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four Co, and six Ga atoms. There are two shorter (2.69 Å) and two longer (2.78 Å) Fe–Co bond lengths. There are four shorter (2.40 Å) and two longer (2.56 Å) Fe–Ga bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Zr, two equivalent Fe, five Co, and six Ga atoms. There are one shorter (2.51 Å) and four longer (3.06 Å) Co–Co bond lengths. There are four shorter (2.55 Å) and two longer (2.61 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to one Zr, seven Co, and six Ga atoms. There are two shorter (2.79 Å) and four longer (3.08 Å) Co–Co bond lengths. There are four shorter (2.53 Å) and two longer (2.61 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 1-coordinate geometry to one Zr, one Fe, six Co, and six Ga atoms. There are one shorter (2.44 Å) and one longer (2.74 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.61–2.74 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Zr, four Co, and six Ga atoms. There are four shorter (2.38 Å) and two longer (2.55 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Zr, one Fe, five Co, and four Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaZr2Ga4FeCo5 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.51–2.53 Å. In the second Ga site, Ga is bonded to two equivalent Zr, one Fe, five Co, and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaZr2Ga4FeCo5 cuboctahedra.},
doi = {10.17188/1687610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}