Materials Data on NiP2N2(O6F)2 by Materials Project

doi:10.17188/1751503

Title: Materials Data on NiP2N2(O6F)2 by Materials Project

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Abstract

NiP2N2(O6F)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP2N2(O6F)2 clusters. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.00 Å. P is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of P–O bond distances ranging from 1.46–1.69 Å. The P–F bond length is 1.57 Å. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1201910

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; NiP2N2(O6F)2; F-N-Ni-O-P

OSTI Identifier:: 1751503

DOI:: https://doi.org/10.17188/1751503

Citation Formats


                    The Materials Project. Materials Data on NiP2N2(O6F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751503.

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                    The Materials Project. Materials Data on NiP2N2(O6F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751503

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                    The Materials Project. 2020.  
"Materials Data on NiP2N2(O6F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751503.  https://www.osti.gov/servlets/purl/1751503. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1751503,

  title        = {Materials Data on NiP2N2(O6F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiP2N2(O6F)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP2N2(O6F)2 clusters. Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.91–2.00 Å. P is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of P–O bond distances ranging from 1.46–1.69 Å. The P–F bond length is 1.57 Å. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. F is bonded in a single-bond geometry to one P atom.},

  doi          = {10.17188/1751503},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751503

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