Materials Data on Ba3Lu4O9 by Materials Project

doi:10.17188/1266750

Title: Materials Data on Ba3Lu4O9 by Materials Project

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Abstract

Ba3Lu4O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.75–3.28 Å. In the second 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 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-542832

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; Ba3Lu4O9; Ba-Lu-O

OSTI Identifier:: 1266750

DOI:: https://doi.org/10.17188/1266750

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                    The Materials Project. Materials Data on Ba3Lu4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266750.

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                    The Materials Project. Materials Data on Ba3Lu4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266750

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                    The Materials Project. 2020.  
"Materials Data on Ba3Lu4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266750.  https://www.osti.gov/servlets/purl/1266750. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266750,

  title        = {Materials Data on Ba3Lu4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Lu4O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.75–3.28 Å. In the second 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 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.35 Å) Lu–O bond lengths. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form a mixture of distorted face and corner-sharing OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Lu3+ atoms.},

  doi          = {10.17188/1266750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266750

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