Materials Data on CsLu2Cl7 by Materials Project

doi:10.17188/1738384

Title: Materials Data on CsLu2Cl7 by Materials Project

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Abstract

CsLu2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–3.76 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–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 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Lu3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Lu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1213268

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; CsLu2Cl7; Cl-Cs-Lu

OSTI Identifier:: 1738384

DOI:: https://doi.org/10.17188/1738384

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                    The Materials Project. Materials Data on CsLu2Cl7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738384.

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                    The Materials Project. Materials Data on CsLu2Cl7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738384

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                    The Materials Project. 2020.  
"Materials Data on CsLu2Cl7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738384.  https://www.osti.gov/servlets/purl/1738384. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1738384,

  title        = {Materials Data on CsLu2Cl7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsLu2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–3.76 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–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 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Lu3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Lu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms.},

  doi          = {10.17188/1738384},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738384

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