Materials Data on CsTlCl3 by Materials Project

doi:10.17188/1757765

Title: Materials Data on CsTlCl3 by Materials Project

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Abstract

CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–4.00 Å. Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Tl–Cl bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1080231

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; CsTlCl3; Cl-Cs-Tl

OSTI Identifier:: 1757765

DOI:: https://doi.org/10.17188/1757765

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                    The Materials Project. Materials Data on CsTlCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757765.

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                    The Materials Project. Materials Data on CsTlCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757765

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                    The Materials Project. 2020.  
"Materials Data on CsTlCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757765.  https://www.osti.gov/servlets/purl/1757765. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757765,

  title        = {Materials Data on CsTlCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–4.00 Å. Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Tl–Cl bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},

  doi          = {10.17188/1757765},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757765

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