Materials Data on NaYbTi2O6 by Materials Project

doi:10.17188/1672783

Title: Materials Data on NaYbTi2O6 by Materials Project

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Abstract

NaYbTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.64 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Yb3+, and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1220739

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; NaYbTi2O6; Na-O-Ti-Yb

OSTI Identifier:: 1672783

DOI:: https://doi.org/10.17188/1672783

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                    The Materials Project. Materials Data on NaYbTi2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672783.

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                    The Materials Project. Materials Data on NaYbTi2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672783

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                    The Materials Project. 2020.  
"Materials Data on NaYbTi2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672783.  https://www.osti.gov/servlets/purl/1672783. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672783,

  title        = {Materials Data on NaYbTi2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaYbTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.64 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Yb3+, and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1672783},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1672783

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