Materials Data on Ba4Ti(CuO3)3 by Materials Project

doi:10.17188/1656203

Title: Materials Data on Ba4Ti(CuO3)3 by Materials Project

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Abstract

Ba4Ti(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.82 Å. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4TiCu octahedra, and faces with four equivalent OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1147699

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; Ba4Ti(CuO3)3; Ba-Cu-O-Ti

OSTI Identifier:: 1656203

DOI:: https://doi.org/10.17188/1656203

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                    The Materials Project. Materials Data on Ba4Ti(CuO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656203.

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                    The Materials Project. Materials Data on Ba4Ti(CuO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656203

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                    The Materials Project. 2020.  
"Materials Data on Ba4Ti(CuO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656203.  https://www.osti.gov/servlets/purl/1656203. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1656203,

  title        = {Materials Data on Ba4Ti(CuO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Ti(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.82 Å. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4TiCu octahedra, and faces with four equivalent OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},

  doi          = {10.17188/1656203},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1656203

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