Materials Data on Na2Ca3Ta2O9 by Materials Project

doi:10.17188/1270128

Title: Materials Data on Na2Ca3Ta2O9 by Materials Project

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Abstract

Na2Ca3Ta2O9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.50 Å) and three longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-558033

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; Na2Ca3Ta2O9; Ca-Na-O-Ta

OSTI Identifier:: 1270128

DOI:: https://doi.org/10.17188/1270128

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                    The Materials Project. Materials Data on Na2Ca3Ta2O9 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1270128.

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                    The Materials Project. Materials Data on Na2Ca3Ta2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270128

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                    The Materials Project. 2017.  
"Materials Data on Na2Ca3Ta2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270128.  https://www.osti.gov/servlets/purl/1270128. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1270128,

  title        = {Materials Data on Na2Ca3Ta2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Ca3Ta2O9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.50 Å) and three longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Ca2+, and one Ta5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ta2 trigonal pyramids.},

  doi          = {10.17188/1270128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1270128

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