Materials Data on Ca2CO3F2 by Materials Project

doi:10.17188/1278271

Title: Materials Data on Ca2CO3F2 by Materials Project

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Abstract

Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing FCa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-6246

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; Ca2CO3F2; C-Ca-F-O

OSTI Identifier:: 1278271

DOI:: https://doi.org/10.17188/1278271

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                    The Materials Project. Materials Data on Ca2CO3F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278271.

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                    The Materials Project. Materials Data on Ca2CO3F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278271

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                    The Materials Project. 2020.  
"Materials Data on Ca2CO3F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278271.  https://www.osti.gov/servlets/purl/1278271. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1278271,

  title        = {Materials Data on Ca2CO3F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2CO3F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of distorted corner and edge-sharing FCa4 tetrahedra.},

  doi          = {10.17188/1278271},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1278271

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