Materials Data on CsYb(WO4)2 by Materials Project

doi:10.17188/1695967

Title: Materials Data on CsYb(WO4)2 by Materials Project

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Abstract

CsYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent WO6 octahedra, edges with four equivalent CsO12 cuboctahedra, edges with two equivalent WO6 octahedra, faces with two equivalent CsO12 cuboctahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Cs–O bond distances ranging from 3.17–3.58 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CsO12 cuboctahedra, corners with two equivalent WO6 octahedra, an edgeedge with one CsO12 cuboctahedra, an edgeedge with one WO6 octahedra, and a faceface with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Yb3+, and two equivalent W6+ atoms. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1213149

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; CsYb(WO4)2; Cs-O-W-Yb

OSTI Identifier:: 1695967

DOI:: https://doi.org/10.17188/1695967

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                    The Materials Project. Materials Data on CsYb(WO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695967.

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                    The Materials Project. Materials Data on CsYb(WO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695967

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                    The Materials Project. 2020.  
"Materials Data on CsYb(WO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695967.  https://www.osti.gov/servlets/purl/1695967. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1695967,

  title        = {Materials Data on CsYb(WO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent WO6 octahedra, edges with four equivalent CsO12 cuboctahedra, edges with two equivalent WO6 octahedra, faces with two equivalent CsO12 cuboctahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Cs–O bond distances ranging from 3.17–3.58 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CsO12 cuboctahedra, corners with two equivalent WO6 octahedra, an edgeedge with one CsO12 cuboctahedra, an edgeedge with one WO6 octahedra, and a faceface with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Yb3+, and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Yb3+, and one W6+ atom.},

  doi          = {10.17188/1695967},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1695967

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Materials Data on CsYb(WO4)2 by Materials Project

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CsYb(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.12 Å. Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.43 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. There are four inequivalent O2- sites.more »« less
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