Materials Data on Si5P6O25 by Materials Project

doi:10.17188/1206364

Title: Materials Data on Si5P6O25 by Materials Project

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Abstract

Si5O(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.76 Å) and three longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-3273

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; Si5P6O25; O-P-Si

OSTI Identifier:: 1206364

DOI:: https://doi.org/10.17188/1206364

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                    The Materials Project. Materials Data on Si5P6O25 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206364.

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                    The Materials Project. Materials Data on Si5P6O25 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206364

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                    The Materials Project. 2020.  
"Materials Data on Si5P6O25 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206364.  https://www.osti.gov/servlets/purl/1206364. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206364,

  title        = {Materials Data on Si5P6O25 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si5O(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.76 Å) and three longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.},

  doi          = {10.17188/1206364},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206364

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