Materials Data on Re2N2ClF9 by Materials Project

doi:10.17188/1280738

Title: Materials Data on Re2N2ClF9 by Materials Project

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Abstract

Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-647727

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; Re2N2ClF9; Cl-F-N-Re

OSTI Identifier:: 1280738

DOI:: https://doi.org/10.17188/1280738

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                    The Materials Project. Materials Data on Re2N2ClF9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280738.

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                    The Materials Project. Materials Data on Re2N2ClF9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280738

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                    The Materials Project. 2020.  
"Materials Data on Re2N2ClF9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280738.  https://www.osti.gov/servlets/purl/1280738. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1280738,

  title        = {Materials Data on Re2N2ClF9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.},

  doi          = {10.17188/1280738},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1280738

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