Materials Data on Cs2CaCl4 by Materials Project

doi:10.17188/1355268

Title: Materials Data on Cs2CaCl4 by Materials Project

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Abstract

Cs2CaCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.85 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (2.74 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing ClCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1025185

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; Cs2CaCl4; Ca-Cl-Cs

OSTI Identifier:: 1355268

DOI:: https://doi.org/10.17188/1355268

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                    The Materials Project. Materials Data on Cs2CaCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355268.

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                    The Materials Project. Materials Data on Cs2CaCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355268

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                    The Materials Project. 2020.  
"Materials Data on Cs2CaCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355268.  https://www.osti.gov/servlets/purl/1355268. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1355268,

  title        = {Materials Data on Cs2CaCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2CaCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.85 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (2.74 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing ClCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},

  doi          = {10.17188/1355268},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1355268

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