Materials Data on Na3Ce2C4O12F by Materials Project

doi:10.17188/1269244

Title: Materials Data on Na3Ce2C4O12F by Materials Project

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Abstract

Na3Ce2C4O12F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.56 Å) and six longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 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 (2.66 Å) Ce–O bond lengths. The Ce–F bond length is 2.40 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 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-556236

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; Na3Ce2C4O12F; C-Ce-F-Na-O

OSTI Identifier:: 1269244

DOI:: https://doi.org/10.17188/1269244

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                    The Materials Project. Materials Data on Na3Ce2C4O12F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269244.

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                    The Materials Project. Materials Data on Na3Ce2C4O12F by Materials Project.  United States.  doi:https://doi.org/10.17188/1269244

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                    The Materials Project. 2020.  
"Materials Data on Na3Ce2C4O12F by Materials Project".  United States.  doi:https://doi.org/10.17188/1269244.  https://www.osti.gov/servlets/purl/1269244. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1269244,

  title        = {Materials Data on Na3Ce2C4O12F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Ce2C4O12F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.56 Å) and six longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 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 (2.66 Å) Ce–O bond lengths. The Ce–F bond length is 2.40 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 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one C4+ atom. F1- is bonded in a distorted linear geometry to two equivalent Ce3+ atoms.},

  doi          = {10.17188/1269244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269244

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