Materials Data on BaNaPSO12 by Materials Project

doi:10.17188/1707409

Title: Materials Data on BaNaPSO12 by Materials Project

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Abstract

NaBaPSO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.73 Å) and three longer (2.76 Å) Na–O bond lengths. Ba is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. P is bonded in a trigonal planar geometry to three equivalent O atoms. All P–O bond lengths are 1.49 Å. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Ba, and one S atom. In the second O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ba, and one O atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1199379

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; BaNaPSO12; Ba-Na-O-P-S

OSTI Identifier:: 1707409

DOI:: https://doi.org/10.17188/1707409

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                    The Materials Project. Materials Data on BaNaPSO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707409.

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                    The Materials Project. Materials Data on BaNaPSO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707409

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                    The Materials Project. 2020.  
"Materials Data on BaNaPSO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707409.  https://www.osti.gov/servlets/purl/1707409. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1707409,

  title        = {Materials Data on BaNaPSO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBaPSO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.73 Å) and three longer (2.76 Å) Na–O bond lengths. Ba is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. P is bonded in a trigonal planar geometry to three equivalent O atoms. All P–O bond lengths are 1.49 Å. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Ba, and one S atom. In the second O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ba, and one O atom.},

  doi          = {10.17188/1707409},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1707409

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