Materials Data on NaTaO3 by Materials Project

doi:10.17188/1207538

Title: Materials Data on NaTaO3 by Materials Project

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Abstract

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.76 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-3858

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; NaTaO3; Na-O-Ta

OSTI Identifier:: 1207538

DOI:: https://doi.org/10.17188/1207538

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                    The Materials Project. Materials Data on NaTaO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207538.

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                    The Materials Project. Materials Data on NaTaO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207538

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                    The Materials Project. 2020.  
"Materials Data on NaTaO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207538.  https://www.osti.gov/servlets/purl/1207538. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1207538,

  title        = {Materials Data on NaTaO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.76 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1207538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1207538

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