Materials Data on Ca3WO6 by Materials Project

doi:10.17188/1306628

Title: Materials Data on Ca3WO6 by Materials Project

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Abstract

Ca3WO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one W6+ atom to form distorted corner-sharing OCa3W tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-779906

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; Ca3WO6; Ca-O-W

OSTI Identifier:: 1306628

DOI:: https://doi.org/10.17188/1306628

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                    The Materials Project. Materials Data on Ca3WO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306628.

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                    The Materials Project. Materials Data on Ca3WO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306628

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                    The Materials Project. 2020.  
"Materials Data on Ca3WO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306628.  https://www.osti.gov/servlets/purl/1306628. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1306628,

  title        = {Materials Data on Ca3WO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3WO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one W6+ atom to form distorted corner-sharing OCa3W tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.},

  doi          = {10.17188/1306628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1306628

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