Materials Data on CsSrCl3 by Materials Project

doi:10.17188/1756975

Title: Materials Data on CsSrCl3 by Materials Project

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Abstract

CsSrCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent SrCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.97–4.12 Å. Sr2+ is bonded to six Cl1- atoms to form SrCl6 octahedra that share corners with six equivalent SrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.86 Å) and three longer (2.87 Å) Sr–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1080233

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; CsSrCl3; Cl-Cs-Sr

OSTI Identifier:: 1756975

DOI:: https://doi.org/10.17188/1756975

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                    The Materials Project. Materials Data on CsSrCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1756975.

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                    The Materials Project. Materials Data on CsSrCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1756975

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                    The Materials Project. 2020.  
"Materials Data on CsSrCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1756975.  https://www.osti.gov/servlets/purl/1756975. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1756975,

  title        = {Materials Data on CsSrCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSrCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent SrCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.97–4.12 Å. Sr2+ is bonded to six Cl1- atoms to form SrCl6 octahedra that share corners with six equivalent SrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.86 Å) and three longer (2.87 Å) Sr–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Sr2+ atoms.},

  doi          = {10.17188/1756975},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1756975

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