Materials Data on BaCeC2O6F by Materials Project

doi:10.17188/1265131

Title: Materials Data on BaCeC2O6F by Materials Project

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Abstract

BaCe(CO3)2F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form edge-sharing BaO12 cuboctahedra. All Ba–O bond lengths are 2.99 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.86 Å. All Ba–F bond lengths are 3.04 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.67 Å) Ce–O bond lengths. The Ce–F bond length is 2.33 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-541482

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; BaCeC2O6F; Ba-C-Ce-F-O

OSTI Identifier:: 1265131

DOI:: https://doi.org/10.17188/1265131

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                    The Materials Project. Materials Data on BaCeC2O6F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265131.

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                    The Materials Project. Materials Data on BaCeC2O6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1265131

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                    The Materials Project. 2020.  
"Materials Data on BaCeC2O6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1265131.  https://www.osti.gov/servlets/purl/1265131. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1265131,

  title        = {Materials Data on BaCeC2O6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCe(CO3)2F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form edge-sharing BaO12 cuboctahedra. All Ba–O bond lengths are 2.99 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.86 Å. All Ba–F bond lengths are 3.04 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.67 Å) Ce–O bond lengths. The Ce–F bond length is 2.33 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ce3+ atom.},

  doi          = {10.17188/1265131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1265131

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