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Title: Materials Data on Ta3Fe8Si by Materials Project

Abstract

Ta3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Fe, and three equivalent Si atoms. The Ta–Ta bond length is 2.92 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.80 Å. All Ta–Si bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.81 Å) Ta–Fe bond lengths. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Fe, and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.72–2.94 Å. The Ta–Si bond length is 2.80 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra.more » There are three shorter (2.37 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.78 Å. In the second Fe site, Fe is bonded to six Ta and six Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTa3Fe6Si3 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Ta, six Fe, and two equivalent Si atoms to form FeTa4Fe6Si2 cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.81 Å. In the fourth Fe site, Fe is bonded to five Ta, six Fe, and one Si atom to form FeTa5Fe6Si cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.72 Å. Si is bonded in a 4-coordinate geometry to four Ta and twelve Fe atoms.« less

Publication Date:
Other Number(s):
mp-1218037
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ta3Fe8Si; Fe-Si-Ta
OSTI Identifier:
1662671
DOI:
https://doi.org/10.17188/1662671

Citation Formats

The Materials Project. Materials Data on Ta3Fe8Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662671.
The Materials Project. Materials Data on Ta3Fe8Si by Materials Project. United States. doi:https://doi.org/10.17188/1662671
The Materials Project. 2020. "Materials Data on Ta3Fe8Si by Materials Project". United States. doi:https://doi.org/10.17188/1662671. https://www.osti.gov/servlets/purl/1662671. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662671,
title = {Materials Data on Ta3Fe8Si by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Fe, and three equivalent Si atoms. The Ta–Ta bond length is 2.92 Å. There are a spread of Ta–Fe bond distances ranging from 2.75–2.80 Å. All Ta–Si bond lengths are 2.89 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.98 Å. There are nine shorter (2.79 Å) and three longer (2.81 Å) Ta–Fe bond lengths. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Fe, and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.72–2.94 Å. The Ta–Si bond length is 2.80 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.78 Å. In the second Fe site, Fe is bonded to six Ta and six Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve FeTa4Fe6Si2 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeTa3Fe6Si3 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Ta, six Fe, and two equivalent Si atoms to form FeTa4Fe6Si2 cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.81 Å. In the fourth Fe site, Fe is bonded to five Ta, six Fe, and one Si atom to form FeTa5Fe6Si cuboctahedra that share corners with eighteen FeTa3Fe6Si3 cuboctahedra, edges with six FeTa5Fe6Si cuboctahedra, and faces with eighteen FeTa3Fe6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.72 Å. Si is bonded in a 4-coordinate geometry to four Ta and twelve Fe atoms.},
doi = {10.17188/1662671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}