Materials Data on NaMgBP2O11 by Materials Project

doi:10.17188/1728305

Title: Materials Data on NaMgBP2O11 by Materials Project

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Abstract

NaMgBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mg–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a bentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1213265

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; NaMgBP2O11; B-Mg-Na-O-P

OSTI Identifier:: 1728305

DOI:: https://doi.org/10.17188/1728305

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                    The Materials Project. Materials Data on NaMgBP2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728305.

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                    The Materials Project. Materials Data on NaMgBP2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728305

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                    The Materials Project. 2020.  
"Materials Data on NaMgBP2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728305.  https://www.osti.gov/servlets/purl/1728305. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1728305,

  title        = {Materials Data on NaMgBP2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMgBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mg–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom.},

  doi          = {10.17188/1728305},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1728305

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