DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

HoFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.15 Å) and four longer (3.34 Å) Ho–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.26 Å) Ho–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, six Fe, and four equivalent Ga atoms to form distorted FeHo2Ga4Fe6 cuboctahedra that share corners with four equivalent GaHo2Ga6Fe4 cuboctahedra, corners with fourteen FeHo2Ga4Fe6 cuboctahedra, edges with four equivalent FeHo2Ga6Fe4 cuboctahedra, edges with four equivalent GaHo2Ga6Fe4 cuboctahedra, faces with four equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with ten FeHo2Ga4Fe6 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 Ho, four Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with four equivalent GaHo2Ga6Fe4 cuboctahedra, corners with fourteen FeHo2Ga4Fe6 cuboctahedra, edges with two equivalent GaHo2Ga6Fe4 cuboctahedra, edges with five FeHo2Ga4Fe6 cuboctahedra, faces with four equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with eleven FeHo2Ga4Fe6more » cuboctahedra. There are one shorter (2.42 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 Ho, four equivalent Fe, and six Ga atoms to form GaHo2Ga6Fe4 cuboctahedra that share corners with six equivalent GaHo2Ga6Fe4 cuboctahedra, corners with twelve FeHo2Ga4Fe6 cuboctahedra, edges with eight FeHo2Ga4Fe6 cuboctahedra, faces with two equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with twelve FeHo2Ga4Fe6 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 Ho, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.57 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1224135
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; Ho(GaFe)6; Fe-Ga-Ho
OSTI Identifier:
1685171
DOI:
https://doi.org/10.17188/1685171

Citation Formats

The Materials Project. Materials Data on Ho(GaFe)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685171.
The Materials Project. Materials Data on Ho(GaFe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1685171
The Materials Project. 2019. "Materials Data on Ho(GaFe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1685171. https://www.osti.gov/servlets/purl/1685171. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1685171,
title = {Materials Data on Ho(GaFe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {HoFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.15 Å) and four longer (3.34 Å) Ho–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.26 Å) Ho–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, six Fe, and four equivalent Ga atoms to form distorted FeHo2Ga4Fe6 cuboctahedra that share corners with four equivalent GaHo2Ga6Fe4 cuboctahedra, corners with fourteen FeHo2Ga4Fe6 cuboctahedra, edges with four equivalent FeHo2Ga6Fe4 cuboctahedra, edges with four equivalent GaHo2Ga6Fe4 cuboctahedra, faces with four equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with ten FeHo2Ga4Fe6 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 Ho, four Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with four equivalent GaHo2Ga6Fe4 cuboctahedra, corners with fourteen FeHo2Ga4Fe6 cuboctahedra, edges with two equivalent GaHo2Ga6Fe4 cuboctahedra, edges with five FeHo2Ga4Fe6 cuboctahedra, faces with four equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with eleven FeHo2Ga4Fe6 cuboctahedra. There are one shorter (2.42 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 Ho, four equivalent Fe, and six Ga atoms to form GaHo2Ga6Fe4 cuboctahedra that share corners with six equivalent GaHo2Ga6Fe4 cuboctahedra, corners with twelve FeHo2Ga4Fe6 cuboctahedra, edges with eight FeHo2Ga4Fe6 cuboctahedra, faces with two equivalent GaHo2Ga6Fe4 cuboctahedra, and faces with twelve FeHo2Ga4Fe6 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 Ho, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.57 Å.},
doi = {10.17188/1685171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}