Materials Data on Na6FeCl8 by Materials Project

doi:10.17188/1722047

Title: Materials Data on Na6FeCl8 by Materials Project

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Abstract

Na6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1212446

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; Na6FeCl8; Cl-Fe-Na

OSTI Identifier:: 1722047

DOI:: https://doi.org/10.17188/1722047

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                    The Materials Project. Materials Data on Na6FeCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722047.

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                    The Materials Project. Materials Data on Na6FeCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722047

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                    The Materials Project. 2020.  
"Materials Data on Na6FeCl8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722047.  https://www.osti.gov/servlets/purl/1722047. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1722047,

  title        = {Materials Data on Na6FeCl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.},

  doi          = {10.17188/1722047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1722047

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