Materials Data on NpFe(OF2)3 by Materials Project

doi:10.17188/1674877

Title: Materials Data on NpFe(OF2)3 by Materials Project

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Abstract

NpFe(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site,more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1211370

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-Fe-Np-O; NpFe(OF2)3; crystal structure

OSTI Identifier:: 1674877

DOI:: https://doi.org/10.17188/1674877

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                    Materials Data on NpFe(OF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674877.

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                    Materials Data on NpFe(OF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674877

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                    2020.  
"Materials Data on NpFe(OF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674877.  https://www.osti.gov/servlets/purl/1674877. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1674877,

  title        = {Materials Data on NpFe(OF2)3 by Materials Project},

  
  abstractNote = {NpFe(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Np atom.},

  doi          = {10.17188/1674877},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1674877

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