Materials Data on CuSi(O2F3)2 by Materials Project

doi:10.17188/1667043

Title: Materials Data on CuSi(O2F3)2 by Materials Project

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Abstract

CuSi(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSi(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.38 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-1181491

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; CuSi(O2F3)2; Cu-F-O-Si

OSTI Identifier:: 1667043

DOI:: https://doi.org/10.17188/1667043

Citation Formats


                    The Materials Project. Materials Data on CuSi(O2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667043.

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                    The Materials Project. Materials Data on CuSi(O2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667043

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                    The Materials Project. 2020.  
"Materials Data on CuSi(O2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667043.  https://www.osti.gov/servlets/purl/1667043. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1667043,

  title        = {Materials Data on CuSi(O2F3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuSi(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSi(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.38 Å. Si is bonded to six F atoms to form SiF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Si atom. In the second F site, F is bonded in a single-bond geometry to one Si atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Cu and one Si atom.},

  doi          = {10.17188/1667043},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1667043

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