Materials Data on Cs2Zr(WO4)3 by Materials Project

doi:10.17188/1740114

Title: Materials Data on Cs2Zr(WO4)3 by Materials Project

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Abstract

Cs2Zr(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degreesmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1226158

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; Cs2Zr(WO4)3; Cs-O-W-Zr

OSTI Identifier:: 1740114

DOI:: https://doi.org/10.17188/1740114

Citation Formats


                    The Materials Project. Materials Data on Cs2Zr(WO4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740114.

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                    The Materials Project. Materials Data on Cs2Zr(WO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740114

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                    The Materials Project. 2020.  
"Materials Data on Cs2Zr(WO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740114.  https://www.osti.gov/servlets/purl/1740114. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1740114,

  title        = {Materials Data on Cs2Zr(WO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Zr(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms.},

  doi          = {10.17188/1740114},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740114

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