Materials Data on GaGe2H5CNO6 by Materials Project

doi:10.17188/1739096

Title: Materials Data on GaGe2H5CNO6 by Materials Project

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Abstract

GaGe2NH3O6CH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one GaGe2NH3O6 ribbon oriented in the (0, 0, 1) direction. In the GaGe2NH3O6 ribbon, Ga2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.06–2.53 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.58–1.94 Å. In the second Ge3+ site, Ge3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.98–2.51 Å. N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.83–1.38 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one N3- and one O2- atom. Themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1197686

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; GaGe2H5CNO6; C-Ga-Ge-H-N-O

OSTI Identifier:: 1739096

DOI:: https://doi.org/10.17188/1739096

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                    The Materials Project. Materials Data on GaGe2H5CNO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1739096.

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                    The Materials Project. Materials Data on GaGe2H5CNO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739096

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                    The Materials Project. 2019.  
"Materials Data on GaGe2H5CNO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739096.  https://www.osti.gov/servlets/purl/1739096. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1739096,

  title        = {Materials Data on GaGe2H5CNO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaGe2NH3O6CH2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one GaGe2NH3O6 ribbon oriented in the (0, 0, 1) direction. In the GaGe2NH3O6 ribbon, Ga2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.06–2.53 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.58–1.94 Å. In the second Ge3+ site, Ge3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.98–2.51 Å. N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.83–1.38 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ga2+, one Ge3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ge3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ge3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ga2+ and one Ge3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ge3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ga2+ and one Ge3+ atom.},

  doi          = {10.17188/1739096},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1739096

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