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

Abstract

Dy(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Ga atoms to form distorted DyGa8Fe12 hexagonal bipyramids that share corners with eight equivalent DyGa8Fe12 hexagonal bipyramids, faces with twenty-four FeDy2Ga6Fe4 cuboctahedra, and faces with two equivalent DyGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.30 Å) Dy–Fe bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four equivalent Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with fourteen FeDy2Ga6Fe4 cuboctahedra, edges with seven FeDy2Ga6Fe4 cuboctahedra, faces with nine FeDy2Ga6Fe4 cuboctahedra, and faces with four equivalent DyGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with fourteen FeDy2Ga6Fe4 cuboctahedra, edges with six FeDy2Ga6Fe4 cuboctahedra, faces with ten FeDy2Ga6Fe4 cuboctahedra, and faces with four equivalent DyGa8Fe12 hexagonal bipyramids. Both Fe–Femore » bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.62 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. The Ga–Dy bond length is 2.85 Å. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.82 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. The Ga–Dy bond length is 2.85 Å. All Ga–Fe bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Fe, and three Ga atoms. There are one shorter (2.74 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.82 Å.« less

Publication Date:
Other Number(s):
mp-1104284
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; Dy(GaFe)6; Dy-Fe-Ga
OSTI Identifier:
1651573
DOI:
https://doi.org/10.17188/1651573

Citation Formats

The Materials Project. Materials Data on Dy(GaFe)6 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1651573.
The Materials Project. Materials Data on Dy(GaFe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1651573
The Materials Project. 2018. "Materials Data on Dy(GaFe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1651573. https://www.osti.gov/servlets/purl/1651573. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1651573,
title = {Materials Data on Dy(GaFe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded to twelve Fe and eight Ga atoms to form distorted DyGa8Fe12 hexagonal bipyramids that share corners with eight equivalent DyGa8Fe12 hexagonal bipyramids, faces with twenty-four FeDy2Ga6Fe4 cuboctahedra, and faces with two equivalent DyGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.30 Å) Dy–Fe bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, four equivalent Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with fourteen FeDy2Ga6Fe4 cuboctahedra, edges with seven FeDy2Ga6Fe4 cuboctahedra, faces with nine FeDy2Ga6Fe4 cuboctahedra, and faces with four equivalent DyGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with fourteen FeDy2Ga6Fe4 cuboctahedra, edges with six FeDy2Ga6Fe4 cuboctahedra, faces with ten FeDy2Ga6Fe4 cuboctahedra, and faces with four equivalent DyGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.62 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. The Ga–Dy bond length is 2.85 Å. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.82 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. The Ga–Dy bond length is 2.85 Å. All Ga–Fe bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Fe, and three Ga atoms. There are one shorter (2.74 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Dy, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.82 Å.},
doi = {10.17188/1651573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}