Materials Data on BaAl2O6 by Materials Project

doi:10.17188/1737199

Title: Materials Data on BaAl2O6 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Tue Oct 22 00:00:00 EDT 2019

Other Number(s):: mp-1251718

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; BaAl2O6; Al-Ba-O

OSTI Identifier:: 1737199

DOI:: https://doi.org/10.17188/1737199

Citation Formats


                    The Materials Project. Materials Data on BaAl2O6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1737199.

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                    The Materials Project. Materials Data on BaAl2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1737199

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                    The Materials Project. 2019.  
"Materials Data on BaAl2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1737199.  https://www.osti.gov/servlets/purl/1737199. Pub date:Tue Oct 22 00:00:00 EDT 2019

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@article{osti_1737199,

  title        = {Materials Data on BaAl2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1737199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Oct 22 00:00:00 EDT 2019},

  month        = {Tue Oct 22 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1737199

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Materials Data on BaAl2O6 by Materials Project

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BaAl2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. 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 are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bondmore »« less
Materials Data on BaAl2O6 by Materials Project

Dataset The Materials Project

BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.95 Å. There are six inequivalent O sites.more »« less
Materials Data on BaAl2O6 by Materials Project

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BaAl2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.25 Å. Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometrymore »« less
Materials Data on BaAl2O6 by Materials Project

Dataset The Materials Project

BaAl2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are amore »« less
Materials Data on BaAl2O6 by Materials Project

Dataset The Materials Project

BaAl2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.03 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are amore »« less

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