Materials Data on Ba4Sc2Cu2O9 by Materials Project

doi:10.17188/1729012

Title: Materials Data on Ba4Sc2Cu2O9 by Materials Project

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Abstract

Ba4Sc2Cu2O9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1228084

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; Ba4Sc2Cu2O9; Ba-Cu-O-Sc

OSTI Identifier:: 1729012

DOI:: https://doi.org/10.17188/1729012

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                    The Materials Project. Materials Data on Ba4Sc2Cu2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729012.

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                    The Materials Project. Materials Data on Ba4Sc2Cu2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729012

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                    The Materials Project. 2020.  
"Materials Data on Ba4Sc2Cu2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729012.  https://www.osti.gov/servlets/purl/1729012. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1729012,

  title        = {Materials Data on Ba4Sc2Cu2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Sc2Cu2O9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1729012},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729012

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