Materials Data on Na5GaO4 by Materials Project

doi:10.17188/1296144

Title: Materials Data on Na5GaO4 by Materials Project

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Abstract

Na5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedramore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-7656

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; Na5GaO4; Ga-Na-O

OSTI Identifier:: 1296144

DOI:: https://doi.org/10.17188/1296144

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                    The Materials Project. Materials Data on Na5GaO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296144.

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                    The Materials Project. Materials Data on Na5GaO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296144

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                    The Materials Project. 2020.  
"Materials Data on Na5GaO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296144.  https://www.osti.gov/servlets/purl/1296144. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1296144,

  title        = {Materials Data on Na5GaO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–72°. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 54–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Ga3+ atom.},

  doi          = {10.17188/1296144},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296144

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