Materials Data on Na2Cr4O13 by Materials Project

doi:10.17188/1306887

Title: Materials Data on Na2Cr4O13 by Materials Project

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Abstract

Na2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.83–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.80–3.20 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.84 Å) Cr–O bond length.more »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-780181

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; Na2Cr4O13; Cr-Na-O

OSTI Identifier:: 1306887

DOI:: https://doi.org/10.17188/1306887

Citation Formats


                    The Materials Project. Materials Data on Na2Cr4O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306887.

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                    The Materials Project. Materials Data on Na2Cr4O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306887

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                    The Materials Project. 2020.  
"Materials Data on Na2Cr4O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306887.  https://www.osti.gov/servlets/purl/1306887. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1306887,

  title        = {Materials Data on Na2Cr4O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.83–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.80–3.20 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.84 Å) Cr–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one Cr6+ atom.},

  doi          = {10.17188/1306887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306887

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