Materials Data on Ba5Gd2ZrAl2O13 by Materials Project

doi:10.17188/1676519

Title: Materials Data on Ba5Gd2ZrAl2O13 by Materials Project

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Abstract

Ba5Gd2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.94 Å) and six longer (3.04 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.94 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.28 Å) and three longer (2.30 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214525

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; Ba5Gd2ZrAl2O13; Al-Ba-Gd-O-Zr

OSTI Identifier:: 1676519

DOI:: https://doi.org/10.17188/1676519

Citation Formats


                    The Materials Project. Materials Data on Ba5Gd2ZrAl2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676519.

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                    The Materials Project. Materials Data on Ba5Gd2ZrAl2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676519

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                    The Materials Project. 2020.  
"Materials Data on Ba5Gd2ZrAl2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676519.  https://www.osti.gov/servlets/purl/1676519. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1676519,

  title        = {Materials Data on Ba5Gd2ZrAl2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Gd2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.94 Å) and six longer (3.04 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.94 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with three equivalent ZrO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.28 Å) and three longer (2.30 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent GdO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Gd3+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Gd3+, and one Al3+ atom.},

  doi          = {10.17188/1676519},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676519

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