Materials Data on Cs2TlCl5 by Materials Project

doi:10.17188/1266034

Title: Materials Data on Cs2TlCl5 by Materials Project

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Abstract

Cs2TlCl5 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 3.63–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.86 Å. Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-541696

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; Cs2TlCl5; Cl-Cs-Tl

OSTI Identifier:: 1266034

DOI:: https://doi.org/10.17188/1266034

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                    The Materials Project. Materials Data on Cs2TlCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266034.

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                    The Materials Project. Materials Data on Cs2TlCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266034

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                    The Materials Project. 2020.  
"Materials Data on Cs2TlCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266034.  https://www.osti.gov/servlets/purl/1266034. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266034,

  title        = {Materials Data on Cs2TlCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2TlCl5 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 3.63–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.86 Å. Tl3+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Cl bond distances ranging from 2.54–2.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing ClCs4Tl2 octahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.},

  doi          = {10.17188/1266034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266034

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