Materials Data on ZnPH7C2N4O5 by Materials Project

doi:10.17188/1285510

Title: Materials Data on ZnPH7C2N4O5 by Materials Project

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Abstract

ZnPO4C2N4H7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ureidodiaminomethylium molecules and one ZnPO4 sheet oriented in the (0, 0, 1) direction. In the ZnPO4 sheet, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-699466

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; ZnPH7C2N4O5; C-H-N-O-P-Zn

OSTI Identifier:: 1285510

DOI:: https://doi.org/10.17188/1285510

Citation Formats


                    The Materials Project. Materials Data on ZnPH7C2N4O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285510.

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                    The Materials Project. Materials Data on ZnPH7C2N4O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285510

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                    The Materials Project. 2020.  
"Materials Data on ZnPH7C2N4O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285510.  https://www.osti.gov/servlets/purl/1285510. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1285510,

  title        = {Materials Data on ZnPH7C2N4O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnPO4C2N4H7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ureidodiaminomethylium molecules and one ZnPO4 sheet oriented in the (0, 0, 1) direction. In the ZnPO4 sheet, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.},

  doi          = {10.17188/1285510},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285510

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