Materials Data on CsNb4Cl11 by Materials Project

doi:10.17188/1276951

Title: Materials Data on CsNb4Cl11 by Materials Project

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Abstract

CsNb4Cl11 crystallizes in the orthorhombic Pmma 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 3.65–3.86 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.64 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-582146

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; CsNb4Cl11; Cl-Cs-Nb

OSTI Identifier:: 1276951

DOI:: https://doi.org/10.17188/1276951

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                    The Materials Project. Materials Data on CsNb4Cl11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276951.

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                    The Materials Project. Materials Data on CsNb4Cl11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276951

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                    The Materials Project. 2020.  
"Materials Data on CsNb4Cl11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276951.  https://www.osti.gov/servlets/purl/1276951. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1276951,

  title        = {Materials Data on CsNb4Cl11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsNb4Cl11 crystallizes in the orthorhombic Pmma 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 3.65–3.86 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form a mixture of distorted edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.44–2.64 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.51–2.60 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms.},

  doi          = {10.17188/1276951},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276951

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