Materials Data on HXeNO3F2 by Materials Project

doi:10.17188/1686624

Title: Materials Data on HXeNO3F2 by Materials Project

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Abstract

XeNHO3F2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four XeNHO3F2 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.40 Å. H is bonded in a single-bond geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.69 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a water-like geometry to one N and one H atom. In the third O site, O is bonded in a single-bond geometry to one N atom. There are two inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Xe and one H atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1204146

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; HXeNO3F2; F-H-N-O-Xe

OSTI Identifier:: 1686624

DOI:: https://doi.org/10.17188/1686624

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                    The Materials Project. Materials Data on HXeNO3F2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686624.

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                    The Materials Project. Materials Data on HXeNO3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686624

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                    The Materials Project. 2019.  
"Materials Data on HXeNO3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686624.  https://www.osti.gov/servlets/purl/1686624. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1686624,

  title        = {Materials Data on HXeNO3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {XeNHO3F2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four XeNHO3F2 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.40 Å. H is bonded in a single-bond geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.69 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a water-like geometry to one N and one H atom. In the third O site, O is bonded in a single-bond geometry to one N atom. There are two inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Xe and one H atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.},

  doi          = {10.17188/1686624},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1686624

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