Materials Data on C2O3F2 by Materials Project

doi:10.17188/1205577

Title: Materials Data on C2O3F2 by Materials Project

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Abstract

C2O3F2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight dicarbonic difluoride molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.37 Å) C–O bond length. The C–F bond length is 1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.37 Å) C–O bond length. The C–F bond length is 1.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+more » atom.« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-31306

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; C2O3F2; C-F-O

OSTI Identifier:: 1205577

DOI:: https://doi.org/10.17188/1205577

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                    The Materials Project. Materials Data on C2O3F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205577.

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                    The Materials Project. Materials Data on C2O3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205577

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                    The Materials Project. 2020.  
"Materials Data on C2O3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205577.  https://www.osti.gov/servlets/purl/1205577. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1205577,

  title        = {Materials Data on C2O3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2O3F2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight dicarbonic difluoride molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.37 Å) C–O bond length. The C–F bond length is 1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two O2- and one F1- atom. There is one shorter (1.19 Å) and one longer (1.37 Å) C–O bond length. The C–F bond length is 1.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1205577},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205577

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