Materials Data on GdV2Fe10N by Materials Project

doi:10.17188/1674807

Title: Materials Data on GdV2Fe10N by Materials Project

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Abstract

GdV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Gd–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Gd–Fe bond lengths. Both Gd–N bond lengths are 2.38 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V,more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1224690

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; GdV2Fe10N; Fe-Gd-N-V

OSTI Identifier:: 1674807

DOI:: https://doi.org/10.17188/1674807

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                    The Materials Project. Materials Data on GdV2Fe10N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674807.

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                    The Materials Project. Materials Data on GdV2Fe10N by Materials Project.  United States.  doi:https://doi.org/10.17188/1674807

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                    The Materials Project. 2020.  
"Materials Data on GdV2Fe10N by Materials Project".  United States.  doi:https://doi.org/10.17188/1674807.  https://www.osti.gov/servlets/purl/1674807. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1674807,

  title        = {Materials Data on GdV2Fe10N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Gd–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Gd–Fe bond lengths. Both Gd–N bond lengths are 2.38 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form distorted FeGd2V2Fe8 cuboctahedra that share corners with ten equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, edges with four equivalent FeGd2V2Fe8 cuboctahedra, faces with six equivalent FeGd2V2Fe8 cuboctahedra, and faces with two equivalent NGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.38 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Gd and four Fe atoms to form NGd2Fe4 octahedra that share corners with eight equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, and faces with eight equivalent FeGd2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1674807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1674807

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