Materials Data on CsCaCl3 by Materials Project

doi:10.17188/1721986

Title: Materials Data on CsCaCl3 by Materials Project

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Abstract

CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent 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 CaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1097916

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; CsCaCl3; Ca-Cl-Cs

OSTI Identifier:: 1721986

DOI:: https://doi.org/10.17188/1721986

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                    The Materials Project. Materials Data on CsCaCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721986.

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                    The Materials Project. Materials Data on CsCaCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721986

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                    The Materials Project. 2020.  
"Materials Data on CsCaCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721986.  https://www.osti.gov/servlets/purl/1721986. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1721986,

  title        = {Materials Data on CsCaCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent 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 CaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1721986},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721986

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