Materials Data on GaP2C3N2O8F by Materials Project

doi:10.17188/1744162

Title: Materials Data on GaP2C3N2O8F by Materials Project

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Abstract

C3N2GaP2O8F crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four malononitrile molecules and two GaP2O8F ribbons oriented in the (0, 0, 1) direction. In each GaP2O8F ribbon, Ga3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ga–O bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1225237

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; GaP2C3N2O8F; C-F-Ga-N-O-P

OSTI Identifier:: 1744162

DOI:: https://doi.org/10.17188/1744162

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                    The Materials Project. Materials Data on GaP2C3N2O8F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744162.

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                    The Materials Project. Materials Data on GaP2C3N2O8F by Materials Project.  United States.  doi:https://doi.org/10.17188/1744162

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                    The Materials Project. 2020.  
"Materials Data on GaP2C3N2O8F by Materials Project".  United States.  doi:https://doi.org/10.17188/1744162.  https://www.osti.gov/servlets/purl/1744162. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1744162,

  title        = {Materials Data on GaP2C3N2O8F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3N2GaP2O8F crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four malononitrile molecules and two GaP2O8F ribbons oriented in the (0, 0, 1) direction. In each GaP2O8F ribbon, Ga3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ga–O bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.71 Å. F1- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and one O2- atom.},

  doi          = {10.17188/1744162},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744162

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