Materials Data on NaTaO3 by Materials Project

doi:10.17188/1208332

Title: Materials Data on NaTaO3 by Materials Project

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Abstract

NaTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.77 Å) Na–O bond lengths. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ta–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-4675

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:: 1208332

DOI:: https://doi.org/10.17188/1208332

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                    The Materials Project. Materials Data on NaTaO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208332.

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                    The Materials Project. Materials Data on NaTaO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208332

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                    The Materials Project. 2020.  
"Materials Data on NaTaO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208332.  https://www.osti.gov/servlets/purl/1208332. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208332,

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

  author       = {The Materials Project},

  abstractNote = {NaTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.77 Å) Na–O bond lengths. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ta–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1208332},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208332

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