Materials Data on GaAsH5CNO5 by Materials Project

doi:10.17188/1662909

Title: Materials Data on GaAsH5CNO5 by Materials Project

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Abstract

GaCAsNH5O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1203028

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; GaAsH5CNO5; As-C-Ga-H-N-O

OSTI Identifier:: 1662909

DOI:: https://doi.org/10.17188/1662909

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                    The Materials Project. Materials Data on GaAsH5CNO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662909.

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                    The Materials Project. Materials Data on GaAsH5CNO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662909

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                    The Materials Project. 2019.  
"Materials Data on GaAsH5CNO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662909.  https://www.osti.gov/servlets/purl/1662909. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1662909,

  title        = {Materials Data on GaAsH5CNO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaCAsNH5O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. 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 single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.},

  doi          = {10.17188/1662909},

  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/10.17188/1662909

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