Materials Data on GaGe5H6C4NO12 by Materials Project

doi:10.17188/1283988

Title: Materials Data on GaGe5H6C4NO12 by Materials Project

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Abstract

GaGe5O12C4NH6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two 1,1-dimethylaziridinium molecules and one GaGe5O12 framework. In the GaGe5O12 framework, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-684743

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; GaGe5H6C4NO12; C-Ga-Ge-H-N-O

OSTI Identifier:: 1283988

DOI:: https://doi.org/10.17188/1283988

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                    The Materials Project. Materials Data on GaGe5H6C4NO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283988.

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                    The Materials Project. Materials Data on GaGe5H6C4NO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283988

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                    The Materials Project. 2020.  
"Materials Data on GaGe5H6C4NO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283988.  https://www.osti.gov/servlets/purl/1283988. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283988,

  title        = {Materials Data on GaGe5H6C4NO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaGe5O12C4NH6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two 1,1-dimethylaziridinium molecules and one GaGe5O12 framework. In the GaGe5O12 framework, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.},

  doi          = {10.17188/1283988},

  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/10.17188/1283988

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