Materials Data on MgPHO9 by Materials Project

doi:10.17188/1279342

Title: Materials Data on MgPHO9 by Materials Project

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Abstract

MgO6HPO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one phosphonic acid molecule and one MgO6 framework. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the sixth O site, O is bonded in a distorted bent 120 degreesmore » geometry to one Mg and one O atom.« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-632723

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; MgPHO9; H-Mg-O-P

OSTI Identifier:: 1279342

DOI:: https://doi.org/10.17188/1279342

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                    The Materials Project. Materials Data on MgPHO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279342.

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                    The Materials Project. Materials Data on MgPHO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279342

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                    The Materials Project. 2020.  
"Materials Data on MgPHO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279342.  https://www.osti.gov/servlets/purl/1279342. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1279342,

  title        = {Materials Data on MgPHO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgO6HPO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one phosphonic acid molecule and one MgO6 framework. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.},

  doi          = {10.17188/1279342},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279342

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