Materials Data on NaGa(GeO3)2 by Materials Project

doi:10.17188/1351487

Title: Materials Data on NaGa(GeO3)2 by Materials Project

Dataset
Other Related Research

Abstract

NaGa(GeO3)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 2.43–2.83 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ga3+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONaGa2Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+more » atoms.« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-1020596

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(GeO3)2; Ga-Ge-Na-O

OSTI Identifier:: 1351487

DOI:: https://doi.org/10.17188/1351487

Citation Formats


                    The Materials Project. Materials Data on NaGa(GeO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1351487.

Copy to clipboard


                    The Materials Project. Materials Data on NaGa(GeO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1351487

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaGa(GeO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1351487.  https://www.osti.gov/servlets/purl/1351487. Pub date:Fri Jul 17 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1351487,

  title        = {Materials Data on NaGa(GeO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaGa(GeO3)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 2.43–2.83 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ga3+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONaGa2Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.},

  doi          = {10.17188/1351487},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1351487

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on NaGa(SiO3)2 by Materials Project

Dataset The Materials Project

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 twomore »« less
Materials Data on NaGa(TeO3)2 by Materials Project

Dataset The Materials Project

NaGa(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 2.45–3.05 Å. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.10 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.58 Å. In the second Te4+ site, Te4+ ismore »« less
Materials Data on NaGa(SeO3)2 by Materials Project

Dataset The Materials Project

NaGa(SeO3)2 crystallizes in the orthorhombic Pnma 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 2.53–2.83 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site,more »« less
Materials Data on NaGa(SO4)2 by Materials Project

Dataset The Materials Project

NaGa(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.50 Å) and four longer (2.58 Å) Na–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.01 Å) Ga–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are amore »« less
Materials Data on NaCr(GeO3)2 (SG:15) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records