Materials Data on Nd6Fe13Ag by Materials Project

doi:10.17188/1729221

Title: Materials Data on Nd6Fe13Ag by Materials Project

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Abstract

Nd6Fe13Ag crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ag atoms. There are a spread of Nd–Fe bond distances ranging from 2.92–3.30 Å. Both Nd–Ag bond lengths are 3.37 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Ag atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.26 Å. The Nd–Ag bond length is 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. Allmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1197167

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; Nd6Fe13Ag; Ag-Fe-Nd

OSTI Identifier:: 1729221

DOI:: https://doi.org/10.17188/1729221

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                    The Materials Project. Materials Data on Nd6Fe13Ag by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729221.

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                    The Materials Project. Materials Data on Nd6Fe13Ag by Materials Project.  United States.  doi:https://doi.org/10.17188/1729221

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                    The Materials Project. 2020.  
"Materials Data on Nd6Fe13Ag by Materials Project".  United States.  doi:https://doi.org/10.17188/1729221.  https://www.osti.gov/servlets/purl/1729221. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1729221,

  title        = {Materials Data on Nd6Fe13Ag by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd6Fe13Ag crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ag atoms. There are a spread of Nd–Fe bond distances ranging from 2.92–3.30 Å. Both Nd–Ag bond lengths are 3.37 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Ag atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.26 Å. The Nd–Ag bond length is 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Ag is bonded in a distorted q6 geometry to ten Nd atoms.},

  doi          = {10.17188/1729221},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1729221

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