Materials Data on Ba3SiO by Materials Project

doi:10.17188/1289959

Title: Materials Data on Ba3SiO by Materials Project

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Abstract

Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-755363

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; Ba3SiO; Ba-O-Si

OSTI Identifier:: 1289959

DOI:: https://doi.org/10.17188/1289959

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                    The Materials Project. Materials Data on Ba3SiO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289959.

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                    The Materials Project. Materials Data on Ba3SiO by Materials Project.  United States.  doi:https://doi.org/10.17188/1289959

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                    The Materials Project. 2020.  
"Materials Data on Ba3SiO by Materials Project".  United States.  doi:https://doi.org/10.17188/1289959.  https://www.osti.gov/servlets/purl/1289959. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1289959,

  title        = {Materials Data on Ba3SiO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.},

  doi          = {10.17188/1289959},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289959

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