Materials Data on NaCr2FeO10 by Materials Project

doi:10.17188/1751517

Title: Materials Data on NaCr2FeO10 by Materials Project

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Abstract

NaCr2FeO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Cr, and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cr, and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth Omore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193386

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; NaCr2FeO10; Cr-Fe-Na-O

OSTI Identifier:: 1751517

DOI:: https://doi.org/10.17188/1751517

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                    The Materials Project. Materials Data on NaCr2FeO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751517.

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                    The Materials Project. Materials Data on NaCr2FeO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751517

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                    The Materials Project. 2020.  
"Materials Data on NaCr2FeO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751517.  https://www.osti.gov/servlets/purl/1751517. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1751517,

  title        = {Materials Data on NaCr2FeO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCr2FeO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Cr, and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cr, and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Na and one Cr atom.},

  doi          = {10.17188/1751517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751517

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