Materials Data on BaLaInO4 by Materials Project

doi:10.17188/1655931

Title: Materials Data on BaLaInO4 by Materials Project

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Abstract

BaLaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.23 Å. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of In–O bond distances ranging from 2.15–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms.

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1228083

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; BaLaInO4; Ba-In-La-O

OSTI Identifier:: 1655931

DOI:: https://doi.org/10.17188/1655931

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                    The Materials Project. Materials Data on BaLaInO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1655931.

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                    The Materials Project. Materials Data on BaLaInO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655931

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                    The Materials Project. 2019.  
"Materials Data on BaLaInO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655931.  https://www.osti.gov/servlets/purl/1655931. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1655931,

  title        = {Materials Data on BaLaInO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaInO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.23 Å. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of In–O bond distances ranging from 2.15–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent In3+ atoms.},

  doi          = {10.17188/1655931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1655931

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