Materials Data on NaIn(TeO3)2 by Materials Project

doi:10.17188/1753963

Title: Materials Data on NaIn(TeO3)2 by Materials Project

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Abstract

NaIn(TeO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.11 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent In3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Te4+ atom. In the fourth O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1194878

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; NaIn(TeO3)2; In-Na-O-Te

OSTI Identifier:: 1753963

DOI:: https://doi.org/10.17188/1753963

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                    The Materials Project. Materials Data on NaIn(TeO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753963.

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                    The Materials Project. Materials Data on NaIn(TeO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753963

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                    The Materials Project. 2020.  
"Materials Data on NaIn(TeO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753963.  https://www.osti.gov/servlets/purl/1753963. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1753963,

  title        = {Materials Data on NaIn(TeO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaIn(TeO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.11 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent In3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one In3+, and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one In3+, and one Te4+ atom.},

  doi          = {10.17188/1753963},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753963

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