Materials Data on CaBiO3 by Materials Project

doi:10.17188/1290259

Title: Materials Data on CaBiO3 by Materials Project

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Abstract

CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-755893

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; CaBiO3; Bi-Ca-O

OSTI Identifier:: 1290259

DOI:: https://doi.org/10.17188/1290259

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                    The Materials Project. Materials Data on CaBiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290259.

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                    The Materials Project. Materials Data on CaBiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290259

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                    The Materials Project. 2020.  
"Materials Data on CaBiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290259.  https://www.osti.gov/servlets/purl/1290259. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290259,

  title        = {Materials Data on CaBiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms.},

  doi          = {10.17188/1290259},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290259

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