Materials Data on BaP2(HO4)2 by Materials Project

doi:10.17188/1286326

Title: Materials Data on BaP2(HO4)2 by Materials Project

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Abstract

BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-707120

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-H-O-P; BaP2(HO4)2; crystal structure

OSTI Identifier:: 1286326

DOI:: https://doi.org/10.17188/1286326

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                    Materials Data on BaP2(HO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286326.

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                    Materials Data on BaP2(HO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286326

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                    2020.  
"Materials Data on BaP2(HO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286326.  https://www.osti.gov/servlets/purl/1286326. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1286326,

  title        = {Materials Data on BaP2(HO4)2 by Materials Project},

  
  abstractNote = {BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.},

  doi          = {10.17188/1286326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286326

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