Materials Data on KCaCl3 by Materials Project

doi:10.17188/1317328

Title: Materials Data on KCaCl3 by Materials Project

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Abstract

KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-998421

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; KCaCl3; Ca-Cl-K

OSTI Identifier:: 1317328

DOI:: https://doi.org/10.17188/1317328

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                    The Materials Project. Materials Data on KCaCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317328.

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                    The Materials Project. Materials Data on KCaCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317328

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                    The Materials Project. 2020.  
"Materials Data on KCaCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317328.  https://www.osti.gov/servlets/purl/1317328. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1317328,

  title        = {Materials Data on KCaCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1317328},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1317328

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