Materials Data on AsClOF8 by Materials Project

doi:10.17188/1731262

Title: Materials Data on AsClOF8 by Materials Project

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Abstract

AsF6OClF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four OClF2 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each OClF2 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.39 Å. Cl is bonded in a trigonal non-coplanar geometry to one O and two F atoms. Both Cl–F bond lengths are 1.63 Å. There are two inequivalent Fmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1201143

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; AsClOF8; As-Cl-F-O

OSTI Identifier:: 1731262

DOI:: https://doi.org/10.17188/1731262

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                    The Materials Project. Materials Data on AsClOF8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731262.

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                    The Materials Project. Materials Data on AsClOF8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731262

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                    The Materials Project. 2020.  
"Materials Data on AsClOF8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731262.  https://www.osti.gov/servlets/purl/1731262. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1731262,

  title        = {Materials Data on AsClOF8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AsF6OClF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four OClF2 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each OClF2 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.39 Å. Cl is bonded in a trigonal non-coplanar geometry to one O and two F atoms. Both Cl–F bond lengths are 1.63 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom.},

  doi          = {10.17188/1731262},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1731262

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