Materials Data on Ba2UCuO6 by Materials Project

doi:10.17188/1700823

Title: Materials Data on Ba2UCuO6 by Materials Project

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Abstract

Ba2UCuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.16 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.04 Å) and four longer (2.11 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.02 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one U6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4UCu octahedra. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1205359

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; Ba2UCuO6; Ba-Cu-O-U

OSTI Identifier:: 1700823

DOI:: https://doi.org/10.17188/1700823

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                    The Materials Project. Materials Data on Ba2UCuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1700823.

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                    The Materials Project. Materials Data on Ba2UCuO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700823

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                    The Materials Project. 2020.  
"Materials Data on Ba2UCuO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700823.  https://www.osti.gov/servlets/purl/1700823. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1700823,

  title        = {Materials Data on Ba2UCuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2UCuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.16 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.04 Å) and four longer (2.11 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.02 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one U6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4UCu octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Cu2+ atom.},

  doi          = {10.17188/1700823},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1700823

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