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Title: Materials Data on Tb(GaFe)6 by Materials Project

Abstract

TbFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.16 Å) and four longer (3.33 Å) Tb–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.28 Å) Tb–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, six Fe, and four equivalent Ga atoms to form distorted FeTb2Ga4Fe6 cuboctahedra that share corners with four equivalent GaTb2Ga6Fe4 cuboctahedra, corners with fourteen FeTb2Ga4Fe6 cuboctahedra, edges with four equivalent FeTb2Ga6Fe4 cuboctahedra, edges with four equivalent GaTb2Ga6Fe4 cuboctahedra, faces with four equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with ten FeTb2Ga4Fe6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with four equivalent GaTb2Ga6Fe4 cuboctahedra, corners with fourteen FeTb2Ga4Fe6 cuboctahedra, edges with two equivalent GaTb2Ga6Fe4 cuboctahedra, edges with five FeTb2Ga4Fe6 cuboctahedra, faces with four equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with eleven FeTb2Ga4Fe6more » cuboctahedra. There are one shorter (2.43 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.58–2.93 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form GaTb2Ga6Fe4 cuboctahedra that share corners with six equivalent GaTb2Ga6Fe4 cuboctahedra, corners with twelve FeTb2Ga4Fe6 cuboctahedra, edges with eight FeTb2Ga4Fe6 cuboctahedra, faces with two equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with twelve FeTb2Ga4Fe6 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.57 Å.« less

Publication Date:
Other Number(s):
mp-1217881
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; Tb(GaFe)6; Fe-Ga-Tb
OSTI Identifier:
1652642
DOI:
https://doi.org/10.17188/1652642

Citation Formats

The Materials Project. Materials Data on Tb(GaFe)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652642.
The Materials Project. Materials Data on Tb(GaFe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1652642
The Materials Project. 2019. "Materials Data on Tb(GaFe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1652642. https://www.osti.gov/servlets/purl/1652642. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652642,
title = {Materials Data on Tb(GaFe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {TbFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.16 Å) and four longer (3.33 Å) Tb–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.28 Å) Tb–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, six Fe, and four equivalent Ga atoms to form distorted FeTb2Ga4Fe6 cuboctahedra that share corners with four equivalent GaTb2Ga6Fe4 cuboctahedra, corners with fourteen FeTb2Ga4Fe6 cuboctahedra, edges with four equivalent FeTb2Ga6Fe4 cuboctahedra, edges with four equivalent GaTb2Ga6Fe4 cuboctahedra, faces with four equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with ten FeTb2Ga4Fe6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with four equivalent GaTb2Ga6Fe4 cuboctahedra, corners with fourteen FeTb2Ga4Fe6 cuboctahedra, edges with two equivalent GaTb2Ga6Fe4 cuboctahedra, edges with five FeTb2Ga4Fe6 cuboctahedra, faces with four equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with eleven FeTb2Ga4Fe6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.58–2.93 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form GaTb2Ga6Fe4 cuboctahedra that share corners with six equivalent GaTb2Ga6Fe4 cuboctahedra, corners with twelve FeTb2Ga4Fe6 cuboctahedra, edges with eight FeTb2Ga4Fe6 cuboctahedra, faces with two equivalent GaTb2Ga6Fe4 cuboctahedra, and faces with twelve FeTb2Ga4Fe6 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.57 Å.},
doi = {10.17188/1652642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}