Materials Data on CaWO3 by Materials Project

doi:10.17188/1320821

Title: Materials Data on CaWO3 by Materials Project

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Abstract

CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mvc-3996

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; CaWO3; Ca-O-W

OSTI Identifier:: 1320821

DOI:: https://doi.org/10.17188/1320821

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                    The Materials Project. Materials Data on CaWO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320821.

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                    The Materials Project. Materials Data on CaWO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320821

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                    The Materials Project. 2020.  
"Materials Data on CaWO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320821.  https://www.osti.gov/servlets/purl/1320821. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1320821,

  title        = {Materials Data on CaWO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaWO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 2.06–2.14 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.06 Å) and two longer (2.15 Å) W–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two W4+ atoms.},

  doi          = {10.17188/1320821},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320821

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