Materials Data on Sr2Cu(OF)2 by Materials Project

doi:10.17188/1355558

Title: Materials Data on Sr2Cu(OF)2 by Materials Project

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Abstract

Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent FSr4 tetrahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve equivalent OSr4Cu2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–67°.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1025280

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; Sr2Cu(OF)2; Cu-F-O-Sr

OSTI Identifier:: 1355558

DOI:: https://doi.org/10.17188/1355558

Citation Formats


                    The Materials Project. Materials Data on Sr2Cu(OF)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355558.

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                    The Materials Project. Materials Data on Sr2Cu(OF)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355558

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                    The Materials Project. 2020.  
"Materials Data on Sr2Cu(OF)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355558.  https://www.osti.gov/servlets/purl/1355558. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1355558,

  title        = {Materials Data on Sr2Cu(OF)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent FSr4 tetrahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to four equivalent Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve equivalent OSr4Cu2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–67°.},

  doi          = {10.17188/1355558},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1355558

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