Materials Data on Dy(GaFe)6 by Materials Project

doi:10.17188/1704369

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

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Abstract

Dy(FeGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.15 Å) and four longer (3.33 Å) Dy–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.27 Å) Dy–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, six Fe, and four equivalent Ga atoms to form distorted FeDy2Ga4Fe6 cuboctahedra that share corners with four equivalent GaDy2Ga6Fe4 cuboctahedra, corners with fourteen FeDy2Ga4Fe6 cuboctahedra, edges with four equivalent FeDy2Ga6Fe4 cuboctahedra, edges with four equivalent GaDy2Ga6Fe4 cuboctahedra, faces with four equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with ten FeDy2Ga4Fe6 cuboctahedra. There are four shorter (2.47 Å) and two longer (2.58 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 Dy, four Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with four equivalent GaDy2Ga6Fe4 cuboctahedra, corners with fourteen FeDy2Ga4Fe6 cuboctahedra, edges with two equivalent GaDy2Ga6Fe4 cuboctahedra, edges with five FeDy2Ga4Fe6 cuboctahedra, faces with four equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with eleven FeDy2Ga4Fe6more »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1225865

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; Dy(GaFe)6; Dy-Fe-Ga

OSTI Identifier:: 1704369

DOI:: https://doi.org/10.17188/1704369

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                    The Materials Project. Materials Data on Dy(GaFe)6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1704369.

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                    The Materials Project. Materials Data on Dy(GaFe)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704369

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                    The Materials Project. 2019.  
"Materials Data on Dy(GaFe)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704369.  https://www.osti.gov/servlets/purl/1704369. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1704369,

  title        = {Materials Data on Dy(GaFe)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy(FeGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.15 Å) and four longer (3.33 Å) Dy–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.27 Å) Dy–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, six Fe, and four equivalent Ga atoms to form distorted FeDy2Ga4Fe6 cuboctahedra that share corners with four equivalent GaDy2Ga6Fe4 cuboctahedra, corners with fourteen FeDy2Ga4Fe6 cuboctahedra, edges with four equivalent FeDy2Ga6Fe4 cuboctahedra, edges with four equivalent GaDy2Ga6Fe4 cuboctahedra, faces with four equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with ten FeDy2Ga4Fe6 cuboctahedra. There are four shorter (2.47 Å) and two longer (2.58 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 Dy, four Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with four equivalent GaDy2Ga6Fe4 cuboctahedra, corners with fourteen FeDy2Ga4Fe6 cuboctahedra, edges with two equivalent GaDy2Ga6Fe4 cuboctahedra, edges with five FeDy2Ga4Fe6 cuboctahedra, faces with four equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with eleven FeDy2Ga4Fe6 cuboctahedra. There are one shorter (2.41 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 Dy, four equivalent Fe, and six Ga atoms to form GaDy2Ga6Fe4 cuboctahedra that share corners with six equivalent GaDy2Ga6Fe4 cuboctahedra, corners with twelve FeDy2Ga4Fe6 cuboctahedra, edges with eight FeDy2Ga4Fe6 cuboctahedra, faces with two equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with twelve FeDy2Ga4Fe6 cuboctahedra. There are two shorter (2.58 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 Dy, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.56 Å.},

  doi          = {10.17188/1704369},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1704369

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