Materials Data on CsBe4Al4(B3O7)4 by Materials Project

doi:10.17188/1264746

Title: Materials Data on CsBe4Al4(B3O7)4 by Materials Project

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Abstract

CsBe4Al4(B3O7)4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Cs–O bond lengths are 3.32 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.56 Å) and three longer (1.67 Å) Be–O bond length. Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent BeO4 tetrahedra, corners with six equivalent BO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Al–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All B–O bond lengths are 1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Cs, one Be, and two equivalent B atoms. Inmore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-540725

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-B-Be-Cs-O; CsBe4Al4(B3O7)4; crystal structure

OSTI Identifier:: 1264746

DOI:: https://doi.org/10.17188/1264746

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                    Materials Data on CsBe4Al4(B3O7)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264746.

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                    Materials Data on CsBe4Al4(B3O7)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264746

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                    2020.  
"Materials Data on CsBe4Al4(B3O7)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264746.  https://www.osti.gov/servlets/purl/1264746. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1264746,

  title        = {Materials Data on CsBe4Al4(B3O7)4 by Materials Project},

  
  abstractNote = {CsBe4Al4(B3O7)4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Cs–O bond lengths are 3.32 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.56 Å) and three longer (1.67 Å) Be–O bond length. Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent BeO4 tetrahedra, corners with six equivalent BO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Al–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent BeO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All B–O bond lengths are 1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Cs, one Be, and two equivalent B atoms. In the second O site, O is bonded to one Be and three equivalent Al atoms to form distorted edge-sharing OBeAl3 tetrahedra. In the third O site, O is bonded in a trigonal planar geometry to one Al and two equivalent B atoms.},

  doi          = {10.17188/1264746},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1264746

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