Materials Data on Cs3Y2Cl9 by Materials Project

doi:10.17188/1707931

Title: Materials Data on Cs3Y2Cl9 by Materials Project

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Abstract

Cs3Y2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent YCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent YCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.99 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one YCl6 octahedra. There are three shorter (2.57 Å) and three longer (2.76 Å) Y–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1192829

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; Cs3Y2Cl9; Cl-Cs-Y

OSTI Identifier:: 1707931

DOI:: https://doi.org/10.17188/1707931

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                    The Materials Project. Materials Data on Cs3Y2Cl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707931.

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                    The Materials Project. Materials Data on Cs3Y2Cl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707931

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                    The Materials Project. 2020.  
"Materials Data on Cs3Y2Cl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707931.  https://www.osti.gov/servlets/purl/1707931. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1707931,

  title        = {Materials Data on Cs3Y2Cl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Y2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent YCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent YCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.99 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one YCl6 octahedra. There are three shorter (2.57 Å) and three longer (2.76 Å) Y–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms.},

  doi          = {10.17188/1707931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707931

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