Materials Data on ReNClF5 by Materials Project

doi:10.17188/1199235

Title: Materials Data on ReNClF5 by Materials Project

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Abstract

ReNClF5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ReNClF5 ribbons oriented in the (1, 0, 1) direction. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.75 Å. There are a spread of Re–F bond distances ranging from 1.88–1.94 Å. N3+ is bonded in a linear geometry to one Re3+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted linear geometry to one N3+ and one F1- atom. The Cl–F bond length is 2.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-23098

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; ReNClF5; Cl-F-N-Re

OSTI Identifier:: 1199235

DOI:: https://doi.org/10.17188/1199235

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                    The Materials Project. Materials Data on ReNClF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199235.

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                    The Materials Project. Materials Data on ReNClF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199235

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                    The Materials Project. 2020.  
"Materials Data on ReNClF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199235.  https://www.osti.gov/servlets/purl/1199235. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199235,

  title        = {Materials Data on ReNClF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReNClF5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ReNClF5 ribbons oriented in the (1, 0, 1) direction. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.75 Å. There are a spread of Re–F bond distances ranging from 1.88–1.94 Å. N3+ is bonded in a linear geometry to one Re3+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted linear geometry to one N3+ and one F1- atom. The Cl–F bond length is 2.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.},

  doi          = {10.17188/1199235},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199235

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