Materials Data on KMgCl3 by Materials Project

doi:10.17188/1202038

Title: Materials Data on KMgCl3 by Materials Project

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Abstract

KMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.49 Å. Mg2+ is bonded to six Cl1- atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. All Mg–Cl bond lengths are 2.53 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 Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Mg2+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-27865

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; KMgCl3; Cl-K-Mg

OSTI Identifier:: 1202038

DOI:: https://doi.org/10.17188/1202038

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                    The Materials Project. Materials Data on KMgCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202038.

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                    The Materials Project. Materials Data on KMgCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202038

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                    The Materials Project. 2020.  
"Materials Data on KMgCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202038.  https://www.osti.gov/servlets/purl/1202038. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202038,

  title        = {Materials Data on KMgCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.49 Å. Mg2+ is bonded to six Cl1- atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. All Mg–Cl bond lengths are 2.53 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 Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Mg2+ atoms.},

  doi          = {10.17188/1202038},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202038

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