Materials Data on CaCr3F6 by Materials Project

doi:10.17188/1724858

Title: Materials Data on CaCr3F6 by Materials Project

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Abstract

CaCr3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in an octahedral geometry to six F atoms. There are a spread of Ca–F bond distances ranging from 2.21–2.41 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cr–F bond length. In the third Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 2.08 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Ca and two Cr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Cr atom. In the third F site, F is bonded in a water-like geometry to one Ca and one Cr atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214943

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; CaCr3F6; Ca-Cr-F

OSTI Identifier:: 1724858

DOI:: https://doi.org/10.17188/1724858

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                    The Materials Project. Materials Data on CaCr3F6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724858.

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                    The Materials Project. Materials Data on CaCr3F6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724858

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                    The Materials Project. 2019.  
"Materials Data on CaCr3F6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724858.  https://www.osti.gov/servlets/purl/1724858. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1724858,

  title        = {Materials Data on CaCr3F6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCr3F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in an octahedral geometry to six F atoms. There are a spread of Ca–F bond distances ranging from 2.21–2.41 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cr–F bond length. In the third Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 2.08 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Ca and two Cr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one Cr atom. In the third F site, F is bonded in a water-like geometry to one Ca and one Cr atom.},

  doi          = {10.17188/1724858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1724858

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