Materials Data on SrPH3O4 by Materials Project

doi:10.17188/1199957

Title: Materials Data on SrPH3O4 by Materials Project

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Abstract

SrPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H+0.33+ atoms. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-24171

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; SrPH3O4; H-O-P-Sr

OSTI Identifier:: 1199957

DOI:: https://doi.org/10.17188/1199957

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                    The Materials Project. Materials Data on SrPH3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199957.

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                    The Materials Project. Materials Data on SrPH3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199957

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                    The Materials Project. 2020.  
"Materials Data on SrPH3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199957.  https://www.osti.gov/servlets/purl/1199957. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1199957,

  title        = {Materials Data on SrPH3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.73 Å. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H+0.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one P5+, and one H+0.33+ atom.},

  doi          = {10.17188/1199957},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199957

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