Materials Data on Ba17Al3O7 by Materials Project

doi:10.17188/1283460

Title: Materials Data on Ba17Al3O7 by Materials Project

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Abstract

Ba17Al3O7 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of two Ba17Al3O7 sheets oriented in the (0, 0, 1) direction. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Ba–O bond lengths are 2.90 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Al and two O atoms. The Ba–Al bond length is 3.45 Å. There are one shorter (2.94 Å) and one longer (3.07 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a single-bond geometry to one O atom. The Ba–O bond length is 2.71 Å. In the fifth Ba site, Ba is bonded in a distorted single-bond geometry to one Al and one O atom. The Ba–Al bond length is 3.71 Å. The Ba–O bond length is 2.87 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to three O atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2019-10-23

Other Number(s):: mp-679951

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; Ba17Al3O7; Al-Ba-O

OSTI Identifier:: 1283460

DOI:: https://doi.org/10.17188/1283460

Citation Formats


                    The Materials Project. Materials Data on Ba17Al3O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1283460.

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                    The Materials Project. Materials Data on Ba17Al3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283460

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                    The Materials Project. 2019.  
"Materials Data on Ba17Al3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283460.  https://www.osti.gov/servlets/purl/1283460. Pub date:Wed Oct 23 00:00:00 EDT 2019

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@article{osti_1283460,

  title        = {Materials Data on Ba17Al3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba17Al3O7 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of two Ba17Al3O7 sheets oriented in the (0, 0, 1) direction. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Ba–O bond lengths are 2.90 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to one Al and two O atoms. The Ba–Al bond length is 3.45 Å. There are one shorter (2.94 Å) and one longer (3.07 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a single-bond geometry to one O atom. The Ba–O bond length is 2.71 Å. In the fifth Ba site, Ba is bonded in a distorted single-bond geometry to one Al and one O atom. The Ba–Al bond length is 3.71 Å. The Ba–O bond length is 2.87 Å. In the sixth Ba site, Ba is bonded in a 5-coordinate geometry to three O atoms. There are two shorter (3.08 Å) and one longer (3.22 Å) Ba–O bond lengths. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.72 Å) and one longer (2.84 Å) Ba–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.84 Å) Al–O bond length. In the second Al site, Al is bonded in a 8-coordinate geometry to eight Ba atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal bipyramidal geometry to three Ba and two equivalent Al atoms. In the second O site, O is bonded in a distorted single-bond geometry to five Ba and one Al atom. In the third O site, O is bonded in a 1-coordinate geometry to five Ba and one Al atom.},

  doi          = {10.17188/1283460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1283460

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