Materials Data on SrPH7CO6 by Materials Project

doi:10.17188/1732103

Title: Materials Data on SrPH7CO6 by Materials Project

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Abstract

SrCPH3O4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen water molecules and two SrCPH3O4 sheets oriented in the (0, 0, 1) direction. In each SrCPH3O4 sheet, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. C2- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a tetrahedral geometry to one C2- and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203131

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; SrPH7CO6; C-H-O-P-Sr

OSTI Identifier:: 1732103

DOI:: https://doi.org/10.17188/1732103

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                    The Materials Project. Materials Data on SrPH7CO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732103.

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                    The Materials Project. Materials Data on SrPH7CO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732103

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                    The Materials Project. 2019.  
"Materials Data on SrPH7CO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732103.  https://www.osti.gov/servlets/purl/1732103. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1732103,

  title        = {Materials Data on SrPH7CO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCPH3O4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen water molecules and two SrCPH3O4 sheets oriented in the (0, 0, 1) direction. In each SrCPH3O4 sheet, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. C2- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a tetrahedral geometry to one C2- and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.},

  doi          = {10.17188/1732103},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732103

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