Materials Data on Ba2CaWO6 by Materials Project

doi:10.17188/1194032

Title: Materials Data on Ba2CaWO6 by Materials Project

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Abstract

Ba2CaWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.21 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Ca–O bond lengths are 2.32 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-19182

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; Ba2CaWO6; Ba-Ca-O-W

OSTI Identifier:: 1194032

DOI:: https://doi.org/10.17188/1194032

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                    The Materials Project. Materials Data on Ba2CaWO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194032.

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                    The Materials Project. Materials Data on Ba2CaWO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194032

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaWO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194032.  https://www.osti.gov/servlets/purl/1194032. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1194032,

  title        = {Materials Data on Ba2CaWO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CaWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.21 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Ca–O bond lengths are 2.32 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one W6+ atom.},

  doi          = {10.17188/1194032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194032

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