Materials Data on CaSbO3 by Materials Project

doi:10.17188/1320801

Title: Materials Data on CaSbO3 by Materials Project

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Abstract

CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Sb–O bond distances ranging from 2.18–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the second O site, O is bonded in a 5-coordinate geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-3975

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; CaSbO3; Ca-O-Sb

OSTI Identifier:: 1320801

DOI:: https://doi.org/10.17188/1320801

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                    The Materials Project. Materials Data on CaSbO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320801.

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                    The Materials Project. Materials Data on CaSbO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320801

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                    The Materials Project. 2020.  
"Materials Data on CaSbO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320801.  https://www.osti.gov/servlets/purl/1320801. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320801,

  title        = {Materials Data on CaSbO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Sb–O bond distances ranging from 2.18–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the third O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 trigonal pyramids.},

  doi          = {10.17188/1320801},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320801

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