Materials Data on CaPNO11 by Materials Project

doi:10.17188/1675554

Title: Materials Data on CaPNO11 by Materials Project

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Abstract

CaPO9NO2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two nitrous acid molecules and one CaPO9 sheet oriented in the (0, 0, 1) direction. In the CaPO9 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.14–3.07 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.49–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ca and one P atom. 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 150 degrees geometry to one Ca and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixth O site, O ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1182105

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; CaPNO11; Ca-N-O-P

OSTI Identifier:: 1675554

DOI:: https://doi.org/10.17188/1675554

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                    The Materials Project. Materials Data on CaPNO11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675554.

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                    The Materials Project. Materials Data on CaPNO11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675554

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                    The Materials Project. 2020.  
"Materials Data on CaPNO11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675554.  https://www.osti.gov/servlets/purl/1675554. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1675554,

  title        = {Materials Data on CaPNO11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPO9NO2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two nitrous acid molecules and one CaPO9 sheet oriented in the (0, 0, 1) direction. In the CaPO9 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.14–3.07 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.49–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ca and one P atom. 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 150 degrees geometry to one Ca and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom.},

  doi          = {10.17188/1675554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1675554

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