Materials Data on Gd(VFe5)2 by Materials Project

doi:10.17188/1729390

Title: Materials Data on Gd(VFe5)2 by Materials Project

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Abstract

Gd(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Gd–V bond lengths are 3.05 Å. There are a spread of Gd–Fe bond distances ranging from 3.03–3.22 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.59–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent V, and eight Fe atoms. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1225910

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; Gd(VFe5)2; Fe-Gd-V

OSTI Identifier:: 1729390

DOI:: https://doi.org/10.17188/1729390

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                    The Materials Project. Materials Data on Gd(VFe5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1729390.

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                    The Materials Project. Materials Data on Gd(VFe5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729390

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                    The Materials Project. 2019.  
"Materials Data on Gd(VFe5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729390.  https://www.osti.gov/servlets/purl/1729390. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1729390,

  title        = {Materials Data on Gd(VFe5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Gd–V bond lengths are 3.05 Å. There are a spread of Gd–Fe bond distances ranging from 3.03–3.22 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.59–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent V, and eight Fe atoms. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.60 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 2.37 Å.},

  doi          = {10.17188/1729390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1729390

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