Materials Data on Cs2YbCl5 by Materials Project

doi:10.17188/1672286

Title: Materials Data on Cs2YbCl5 by Materials Project

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Abstract

Cs2YbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.82 Å. Yb3+ is bonded to six Cl1- atoms to form corner-sharing YbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded to four Cs1+ and one Yb3+ atom to form distorted corner-sharing ClCs4Yb square pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Yb3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1213746

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; Cs2YbCl5; Cl-Cs-Yb

OSTI Identifier:: 1672286

DOI:: https://doi.org/10.17188/1672286

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                    The Materials Project. Materials Data on Cs2YbCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672286.

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                    The Materials Project. Materials Data on Cs2YbCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672286

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                    The Materials Project. 2020.  
"Materials Data on Cs2YbCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672286.  https://www.osti.gov/servlets/purl/1672286. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672286,

  title        = {Materials Data on Cs2YbCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2YbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.82 Å. Yb3+ is bonded to six Cl1- atoms to form corner-sharing YbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded to four Cs1+ and one Yb3+ atom to form distorted corner-sharing ClCs4Yb square pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Yb3+ atoms.},

  doi          = {10.17188/1672286},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1672286

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