Materials Data on Ba2AlInO5 by Materials Project

doi:10.17188/1269269

Title: Materials Data on Ba2AlInO5 by Materials Project

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Abstract

Ba2InAlO5 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 9-coordinate geometry to nine O2- atoms. There are three shorter (2.72 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent InO6 octahedra, and faces with two equivalent AlO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.17 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.90 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.21 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-556282

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; Ba2AlInO5; Al-Ba-In-O

OSTI Identifier:: 1269269

DOI:: https://doi.org/10.17188/1269269

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                    The Materials Project. Materials Data on Ba2AlInO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269269.

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                    The Materials Project. Materials Data on Ba2AlInO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269269

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                    The Materials Project. 2020.  
"Materials Data on Ba2AlInO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269269.  https://www.osti.gov/servlets/purl/1269269. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1269269,

  title        = {Materials Data on Ba2AlInO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2InAlO5 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 9-coordinate geometry to nine O2- atoms. There are three shorter (2.72 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent InO6 octahedra, and faces with two equivalent AlO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.17 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.90 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.21 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.},

  doi          = {10.17188/1269269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269269

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