Materials Data on NiPNO10 by Materials Project

doi:10.17188/1746301

Title: Materials Data on NiPNO10 by Materials Project

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Abstract

NiO4PO3NOO2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two nitroxyl molecules; two oxygen molecules; two phosphonic acid molecules; and two NiO4 ribbons oriented in the (1, 0, 0) direction. In each NiO4 ribbon, Ni is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ni–O bond distances ranging from 1.69–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a water-like geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211010

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; NiPNO10; N-Ni-O-P

OSTI Identifier:: 1746301

DOI:: https://doi.org/10.17188/1746301

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                    The Materials Project. Materials Data on NiPNO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746301.

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                    The Materials Project. Materials Data on NiPNO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746301

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                    The Materials Project. 2020.  
"Materials Data on NiPNO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746301.  https://www.osti.gov/servlets/purl/1746301. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1746301,

  title        = {Materials Data on NiPNO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiO4PO3NOO2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two nitroxyl molecules; two oxygen molecules; two phosphonic acid molecules; and two NiO4 ribbons oriented in the (1, 0, 0) direction. In each NiO4 ribbon, Ni is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ni–O bond distances ranging from 1.69–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a water-like geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom.},

  doi          = {10.17188/1746301},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1746301

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