Materials Data on P2H12C4O3 by Materials Project

doi:10.17188/1740360

Title: Materials Data on P2H12C4O3 by Materials Project

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Abstract

C4P2H12O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 14337-82-7 molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to two C4- and two O2- atoms to form distorted corner-sharing PC2O2 tetrahedra. There is one shorter (1.49 Å) and one longer (1.65 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1199137

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; P2H12C4O3; C-H-O-P

OSTI Identifier:: 1740360

DOI:: https://doi.org/10.17188/1740360

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                    The Materials Project. Materials Data on P2H12C4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740360.

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                    The Materials Project. Materials Data on P2H12C4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740360

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                    The Materials Project. 2020.  
"Materials Data on P2H12C4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740360.  https://www.osti.gov/servlets/purl/1740360. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740360,

  title        = {Materials Data on P2H12C4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C4P2H12O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 14337-82-7 molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to two C4- and two O2- atoms to form distorted corner-sharing PC2O2 tetrahedra. There is one shorter (1.49 Å) and one longer (1.65 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1740360},

  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/10.17188/1740360

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