Materials Data on NaCeTi2O6 by Materials Project

doi:10.17188/1677889

Title: Materials Data on NaCeTi2O6 by Materials Project

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Abstract

NaCeTi2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.76 Å) Na–O bond lengths. Ce3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.33 Å) and six longer (2.75 Å) Ce–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ce3+, and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1221080

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; NaCeTi2O6; Ce-Na-O-Ti

OSTI Identifier:: 1677889

DOI:: https://doi.org/10.17188/1677889

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                    The Materials Project. Materials Data on NaCeTi2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677889.

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                    The Materials Project. Materials Data on NaCeTi2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677889

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                    The Materials Project. 2020.  
"Materials Data on NaCeTi2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677889.  https://www.osti.gov/servlets/purl/1677889. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1677889,

  title        = {Materials Data on NaCeTi2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCeTi2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.76 Å) Na–O bond lengths. Ce3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.33 Å) and six longer (2.75 Å) Ce–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ce3+, and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1677889},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677889

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