Materials Data on Ba2SiO4 by Materials Project

doi:10.17188/1192591

Title: Materials Data on Ba2SiO4 by Materials Project

Abstract

Ba2SiO4 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.30 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-17612

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; Ba2SiO4; Ba-O-Si

OSTI Identifier:: 1192591

DOI:: https://doi.org/10.17188/1192591

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                    The Materials Project. Materials Data on Ba2SiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192591.

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                    The Materials Project. Materials Data on Ba2SiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192591

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                    The Materials Project. 2020.  
"Materials Data on Ba2SiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192591.  https://www.osti.gov/servlets/purl/1192591. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1192591,

  title        = {Materials Data on Ba2SiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2SiO4 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.30 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom.},

  doi          = {10.17188/1192591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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Works referencing / citing this record:

Matching different symmetries with an atomically sharp interface: Epitaxial ${Ba}_{2} {SiO}_{4}$ on Si(001)
journal, January 2020

Koch, Julian; Müller-Caspary, Knut; Pfnür, Herbert
Physical Review Materials, Vol. 4, Issue 1
https://doi.org/10.1103/physrevmaterials.4.013401

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Title: Materials Data on Ba2SiO4 by Materials Project

Abstract

Citation Formats

Matching different symmetries with an atomically sharp interface: Epitaxial Ba 2 SiO 4 on Si(001) journal, January 2020

Matching different symmetries with an atomically sharp interface: Epitaxial ${Ba}_{2} {SiO}_{4}$ on Si(001)
journal, January 2020