Materials Data on Na6ZnO4 by Materials Project

doi:10.17188/1296867

Title: Materials Data on Na6ZnO4 by Materials Project

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Abstract

Na6ZnO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.04 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-7664

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; Na6ZnO4; Na-O-Zn

OSTI Identifier:: 1296867

DOI:: https://doi.org/10.17188/1296867

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                    The Materials Project. Materials Data on Na6ZnO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296867.

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                    The Materials Project. Materials Data on Na6ZnO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296867

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                    The Materials Project. 2020.  
"Materials Data on Na6ZnO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296867.  https://www.osti.gov/servlets/purl/1296867. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1296867,

  title        = {Materials Data on Na6ZnO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6ZnO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.04 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom.},

  doi          = {10.17188/1296867},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296867

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