Materials Data on Cs2TlHCl5 by Materials Project

doi:10.17188/1748842

Title: Materials Data on Cs2TlHCl5 by Materials Project

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Abstract

Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1213821

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; Cs2TlHCl5; Cl-Cs-H-Tl

OSTI Identifier:: 1748842

DOI:: https://doi.org/10.17188/1748842

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                    The Materials Project. Materials Data on Cs2TlHCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748842.

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                    The Materials Project. Materials Data on Cs2TlHCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748842

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                    The Materials Project. 2020.  
"Materials Data on Cs2TlHCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748842.  https://www.osti.gov/servlets/purl/1748842. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1748842,

  title        = {Materials Data on Cs2TlHCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2TlHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–3.94 Å. Tl is bonded in an octahedral geometry to one H and five Cl atoms. The Tl–H bond length is 1.81 Å. There are a spread of Tl–Cl bond distances ranging from 2.48–2.66 Å. H is bonded in a single-bond geometry to one Tl atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Tl square pyramids.},

  doi          = {10.17188/1748842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748842

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