Materials Data on NaMnCl3 by Materials Project

doi:10.17188/1201387

Title: Materials Data on NaMnCl3 by Materials Project

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Abstract

NaMnCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share corners with nine equivalent MnCl6 octahedra, edges with three equivalent NaCl6 octahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.78 Å) and three longer (2.94 Å) Na–Cl bond lengths. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with nine equivalent NaCl6 octahedra, edges with three equivalent MnCl6 octahedra, and a faceface with one NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.53 Å) and three longer (2.59 Å) Mn–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-27176

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; NaMnCl3; Cl-Mn-Na

OSTI Identifier:: 1201387

DOI:: https://doi.org/10.17188/1201387

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                    The Materials Project. Materials Data on NaMnCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201387.

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                    The Materials Project. Materials Data on NaMnCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201387

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                    The Materials Project. 2020.  
"Materials Data on NaMnCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201387.  https://www.osti.gov/servlets/purl/1201387. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1201387,

  title        = {Materials Data on NaMnCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMnCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share corners with nine equivalent MnCl6 octahedra, edges with three equivalent NaCl6 octahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.78 Å) and three longer (2.94 Å) Na–Cl bond lengths. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with nine equivalent NaCl6 octahedra, edges with three equivalent MnCl6 octahedra, and a faceface with one NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are three shorter (2.53 Å) and three longer (2.59 Å) Mn–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1201387},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1201387

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