Materials Data on Dy2Fe17N3 by Materials Project

doi:10.17188/1752598

Title: Materials Data on Dy2Fe17N3 by Materials Project

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Abstract

Dy2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a trigonal planar geometry to three equivalent N atoms. All Dy–N bond lengths are 2.46 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. In the third Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, facesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1200240

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; Dy2Fe17N3; Dy-Fe-N

OSTI Identifier:: 1752598

DOI:: https://doi.org/10.17188/1752598

Citation Formats


                    The Materials Project. Materials Data on Dy2Fe17N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752598.

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                    The Materials Project. Materials Data on Dy2Fe17N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752598

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                    The Materials Project. 2020.  
"Materials Data on Dy2Fe17N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752598.  https://www.osti.gov/servlets/purl/1752598. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1752598,

  title        = {Materials Data on Dy2Fe17N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a trigonal planar geometry to three equivalent N atoms. All Dy–N bond lengths are 2.46 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. In the third Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.47 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.87 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.93 Å. N is bonded to two Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent NDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.},

  doi          = {10.17188/1752598},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1752598

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