Materials Data on NaGa(SiO3)2 by Materials Project

doi:10.17188/1283752

Title: Materials Data on NaGa(SiO3)2 by Materials Project

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Abstract

NaGa(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c 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 2.41–2.84 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ga3+, and one Si4+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-6822

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; NaGa(SiO3)2; Ga-Na-O-Si

OSTI Identifier:: 1283752

DOI:: https://doi.org/10.17188/1283752

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                    The Materials Project. Materials Data on NaGa(SiO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283752.

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                    The Materials Project. Materials Data on NaGa(SiO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283752

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                    The Materials Project. 2020.  
"Materials Data on NaGa(SiO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283752.  https://www.osti.gov/servlets/purl/1283752. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1283752,

  title        = {Materials Data on NaGa(SiO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaGa(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c 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 2.41–2.84 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ga3+, and one Si4+ atom.},

  doi          = {10.17188/1283752},

  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/10.17188/1283752

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