Materials Data on NaCr3O8 by Materials Project

doi:10.17188/1194171

Title: Materials Data on NaCr3O8 by Materials Project

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Abstract

NaCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.51 Å) Na–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (1.99 Å) and four longer (2.01 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Cr5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-19280

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; NaCr3O8; Cr-Na-O

OSTI Identifier:: 1194171

DOI:: https://doi.org/10.17188/1194171

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                    The Materials Project. Materials Data on NaCr3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194171.

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                    The Materials Project. Materials Data on NaCr3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194171

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                    The Materials Project. 2020.  
"Materials Data on NaCr3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194171.  https://www.osti.gov/servlets/purl/1194171. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1194171,

  title        = {Materials Data on NaCr3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.51 Å) Na–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (1.99 Å) and four longer (2.01 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Cr5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr5+ atom.},

  doi          = {10.17188/1194171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194171

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