Materials Data on Hf(GaFe)6 by Materials Project

doi:10.17188/1656234

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

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Abstract

Hf(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf is bonded to twelve Fe and eight Ga atoms to form distorted HfGa8Fe12 hexagonal bipyramids that share corners with eight equivalent HfGa8Fe12 hexagonal bipyramids, faces with twenty-four FeHf2Ga6Fe4 cuboctahedra, and faces with two equivalent HfGa8Fe12 hexagonal bipyramids. There are four shorter (3.23 Å) and eight longer (3.25 Å) Hf–Fe bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.78–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Hf, four equivalent Fe, and six Ga atoms to form distorted FeHf2Ga6Fe4 cuboctahedra that share corners with fourteen FeHf2Ga6Fe4 cuboctahedra, edges with seven FeHf2Ga6Fe4 cuboctahedra, faces with nine FeHf2Ga6Fe4 cuboctahedra, and faces with four equivalent HfGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Hf, four Fe, and six Ga atoms to form distorted FeHf2Ga6Fe4 cuboctahedra that share corners with fourteen FeHf2Ga6Fe4 cuboctahedra, edges with six FeHf2Ga6Fe4 cuboctahedra, faces with ten FeHf2Ga6Fe4 cuboctahedra, and faces with four equivalent HfGa8Fe12 hexagonal bipyramids. Both Fe–Femore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 18 00:00:00 EDT 2018

Other Number(s):: mp-1104438

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

OSTI Identifier:: 1656234

DOI:: https://doi.org/10.17188/1656234

Citation Formats


                    The Materials Project. Materials Data on Hf(GaFe)6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1656234.

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                    The Materials Project. Materials Data on Hf(GaFe)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656234

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                    The Materials Project. 2018.  
"Materials Data on Hf(GaFe)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656234.  https://www.osti.gov/servlets/purl/1656234. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1656234,

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

  author       = {The Materials Project},

  abstractNote = {Hf(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf is bonded to twelve Fe and eight Ga atoms to form distorted HfGa8Fe12 hexagonal bipyramids that share corners with eight equivalent HfGa8Fe12 hexagonal bipyramids, faces with twenty-four FeHf2Ga6Fe4 cuboctahedra, and faces with two equivalent HfGa8Fe12 hexagonal bipyramids. There are four shorter (3.23 Å) and eight longer (3.25 Å) Hf–Fe bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.78–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Hf, four equivalent Fe, and six Ga atoms to form distorted FeHf2Ga6Fe4 cuboctahedra that share corners with fourteen FeHf2Ga6Fe4 cuboctahedra, edges with seven FeHf2Ga6Fe4 cuboctahedra, faces with nine FeHf2Ga6Fe4 cuboctahedra, and faces with four equivalent HfGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Hf, four Fe, and six Ga atoms to form distorted FeHf2Ga6Fe4 cuboctahedra that share corners with fourteen FeHf2Ga6Fe4 cuboctahedra, edges with six FeHf2Ga6Fe4 cuboctahedra, faces with ten FeHf2Ga6Fe4 cuboctahedra, and faces with four equivalent HfGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.58 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Hf, six Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Hf, six Fe, and three Ga atoms. There are one shorter (2.74 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Hf, six Fe, and two equivalent Ga atoms.},

  doi          = {10.17188/1656234},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 18 00:00:00 EDT 2018},

  month        = {Wed Jul 18 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1656234

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