Materials Data on BaAl2O6 by Materials Project

doi:10.17188/1695856

Title: Materials Data on BaAl2O6 by Materials Project

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Abstract

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 a spread of Al–O bond distances ranging from 1.73–1.81 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 1.73–1.81 Å. In the third 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 1.74–1.81 Å. In the fourth 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 1.73–1.81 Å. There are twelve inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1182191

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:: 1695856

DOI:: https://doi.org/10.17188/1695856

Citation Formats


                    The Materials Project. Materials Data on BaAl2O6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695856.

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                    The Materials Project. Materials Data on BaAl2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695856

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                    The Materials Project. 2019.  
"Materials Data on BaAl2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695856.  https://www.osti.gov/servlets/purl/1695856. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1695856,

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

  author       = {The Materials Project},

  abstractNote = {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 a spread of Al–O bond distances ranging from 1.73–1.81 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 1.73–1.81 Å. In the third 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 1.74–1.81 Å. In the fourth 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 1.73–1.81 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two Al atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom.},

  doi          = {10.17188/1695856},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1695856

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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

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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 2.81–3.03 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
Materials Data on BaAl2O6 by Materials Project

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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

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