U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd6TlFe13 by Materials Project
Abstract
Nd6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–Tl bond length is 3.40 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Tl bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. Inmore »
- Publication Date:
- Other Number(s):
- mp-1196608
- 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; Fe-Nd-Tl; Nd6TlFe13; crystal structure
- OSTI Identifier:
- 1738572
- DOI:
- https://doi.org/10.17188/1738572
Citation Formats
Materials Data on Nd6TlFe13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738572.
Materials Data on Nd6TlFe13 by Materials Project. United States. doi:https://doi.org/10.17188/1738572
2020.
"Materials Data on Nd6TlFe13 by Materials Project". United States. doi:https://doi.org/10.17188/1738572. https://www.osti.gov/servlets/purl/1738572. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1738572,
title = {Materials Data on Nd6TlFe13 by Materials Project},
abstractNote = {Nd6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.27 Å. The Nd–Tl bond length is 3.40 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Tl bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Nd atoms.},
doi = {10.17188/1738572},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}