Materials Data on BaCu(SiO3)2 by Materials Project

doi:10.17188/1665622

Title: Materials Data on BaCu(SiO3)2 by Materials Project

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Abstract

BaCuSi2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are eight shorter (2.97 Å) and four longer (3.29 Å) Ba–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-556493

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; BaCu(SiO3)2; Ba-Cu-O-Si

OSTI Identifier:: 1665622

DOI:: https://doi.org/10.17188/1665622

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                    The Materials Project. Materials Data on BaCu(SiO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1665622.

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                    The Materials Project. Materials Data on BaCu(SiO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665622

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                    The Materials Project. 2020.  
"Materials Data on BaCu(SiO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665622.  https://www.osti.gov/servlets/purl/1665622. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1665622,

  title        = {Materials Data on BaCu(SiO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCuSi2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are eight shorter (2.97 Å) and four longer (3.29 Å) Ba–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1665622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1665622

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