Materials Data on BaCa2C2(O3F)2 by Materials Project

doi:10.17188/1271378

Title: Materials Data on BaCa2C2(O3F)2 by Materials Project

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Abstract

BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 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 distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-560303

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; BaCa2C2(O3F)2; Ba-C-Ca-F-O

OSTI Identifier:: 1271378

DOI:: https://doi.org/10.17188/1271378

Citation Formats


                    The Materials Project. Materials Data on BaCa2C2(O3F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271378.

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                    The Materials Project. Materials Data on BaCa2C2(O3F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271378

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                    The Materials Project. 2020.  
"Materials Data on BaCa2C2(O3F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271378.  https://www.osti.gov/servlets/purl/1271378. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1271378,

  title        = {Materials Data on BaCa2C2(O3F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCa2C2(O3F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to six O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and four longer (2.95 Å) Ba–O bond lengths. There are two shorter (2.81 Å) and two longer (2.91 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.52 Å. Both Ca–F bond lengths are 2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 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 distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1271378},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271378

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