Materials Data on Ge2N2O (SG:36) by Materials Project

doi:10.17188/1312133

Title: Materials Data on Ge2N2O (SG:36) by Materials Project

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Abstract

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

Publication Date:: 2016-04-22

Other Number(s):: mp-867745

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ge-N-O; Ge2 N2 O1; crystal structure; electronic bandstructure

OSTI Identifier:: 1312133

DOI:: https://doi.org/10.17188/1312133

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                    Materials Data on Ge2N2O (SG:36) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1312133.

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                    Materials Data on Ge2N2O (SG:36) by Materials Project.  United States.  doi:https://doi.org/10.17188/1312133

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                    2016.  
"Materials Data on Ge2N2O (SG:36) by Materials Project".  United States.  doi:https://doi.org/10.17188/1312133.  https://www.osti.gov/servlets/purl/1312133. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1312133,

  title        = {Materials Data on Ge2N2O (SG:36) by Materials Project},

  
  abstractNote = {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},

  doi          = {10.17188/1312133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1312133

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Materials Data on Ge2N2O by Materials Project

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Ge2N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ge4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is one shorter (1.84 Å) and two longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.78 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms.
Materials Data on Ge2N2O by Materials Project

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Ge2N2O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. All Ge–N bond lengths are 1.87 Å. The Ge–O bond length is 1.78 Å. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. There are two inequivalent N3- sites. Inmore »« less
Materials Data on Ge2N2O by Materials Project

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Ge2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Ge–N bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–Omore »« less
Materials Data on Ge2N2O by Materials Project

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Ge2N2O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å.more »« less
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Ge2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. Both Ge–O bond lengths are 1.92 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4more »« less

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