Materials Data on Yb(GaFe)6 by Materials Project

doi:10.17188/1679887

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

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Abstract

Yb(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Fe and eight Ga atoms to form distorted YbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeYb2Ga6Fe4 cuboctahedra, and faces with two equivalent YbGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.28 Å) Yb–Fe bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.79–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Yb, four equivalent Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with seven FeYb2Ga6Fe4 cuboctahedra, faces with nine FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Yb, four Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with six FeYb2Ga6Fe4 cuboctahedra, faces with ten FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. Both Fe–Femore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1104436

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-Ga-Yb; Yb(GaFe)6; crystal structure

OSTI Identifier:: 1679887

DOI:: https://doi.org/10.17188/1679887

Citation Formats


                    Materials Data on Yb(GaFe)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679887.

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                    Materials Data on Yb(GaFe)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679887

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                    2020.  
"Materials Data on Yb(GaFe)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679887.  https://www.osti.gov/servlets/purl/1679887. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1679887,

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

  
  abstractNote = {Yb(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Fe and eight Ga atoms to form distorted YbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeYb2Ga6Fe4 cuboctahedra, and faces with two equivalent YbGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.28 Å) Yb–Fe bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.79–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Yb, four equivalent Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with seven FeYb2Ga6Fe4 cuboctahedra, faces with nine FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Yb, four Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with six FeYb2Ga6Fe4 cuboctahedra, faces with ten FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.54 Å) and four longer (2.59 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. There are four shorter (2.59 Å) and two longer (2.61 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Fe, and three Ga atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.61 Å. The Ga–Ga bond length is 2.91 Å.},

  doi          = {10.17188/1679887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1679887

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