Materials Data on NpZn(OF2)3 by Materials Project

doi:10.17188/1742103

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

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Abstract

NpZn(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 ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.05–2.16 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 ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. Zn is bonded to two O and four F atoms to form distorted ZnO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Zn–O bond lengths are 1.88 Å. There are a spread of Zn–F bond distances ranging from 2.10–2.46 Å. 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, Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210186

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; NpZn(OF2)3; F-Np-O-Zn

OSTI Identifier:: 1742103

DOI:: https://doi.org/10.17188/1742103

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                    The Materials Project. Materials Data on NpZn(OF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742103.

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                    The Materials Project. Materials Data on NpZn(OF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742103

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                    The Materials Project. 2020.  
"Materials Data on NpZn(OF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742103.  https://www.osti.gov/servlets/purl/1742103. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1742103,

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

  author       = {The Materials Project},

  abstractNote = {NpZn(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 ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.05–2.16 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 ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. Zn is bonded to two O and four F atoms to form distorted ZnO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Zn–O bond lengths are 1.88 Å. There are a spread of Zn–F bond distances ranging from 2.10–2.46 Å. 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 Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Np and one Zn atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn 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 single-bond geometry to one Np atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom.},

  doi          = {10.17188/1742103},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1742103

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