Materials Data on KCaCl3 by Materials Project

doi:10.17188/1728756

Title: Materials Data on KCaCl3 by Materials Project

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Abstract

KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1211643

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:: 1728756

DOI:: https://doi.org/10.17188/1728756

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                    The Materials Project. Materials Data on KCaCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728756.

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                    The Materials Project. Materials Data on KCaCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728756

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                    The Materials Project. 2020.  
"Materials Data on KCaCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728756.  https://www.osti.gov/servlets/purl/1728756. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1728756,

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

  author       = {The Materials Project},

  abstractNote = {KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.},

  doi          = {10.17188/1728756},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1728756

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