Materials Data on Cr3N2 by Materials Project

doi:10.17188/1337321

Title: Materials Data on Cr3N2 by Materials Project

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Abstract

Cr3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–2.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second N3- site, N3- is bonded to six equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°.

Publication Date:: 2020-04-30

Other Number(s):: mp-1014318

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cr-N; Cr3N2; crystal structure

OSTI Identifier:: 1337321

DOI:: https://doi.org/10.17188/1337321

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                    Materials Data on Cr3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1337321.

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                    Materials Data on Cr3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1337321

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                    2020.  
"Materials Data on Cr3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1337321.  https://www.osti.gov/servlets/purl/1337321. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1337321,

  title        = {Materials Data on Cr3N2 by Materials Project},

  
  abstractNote = {Cr3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–2.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second N3- site, N3- is bonded to six equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°.},

  doi          = {10.17188/1337321},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1337321

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Materials Data on Cr3N2 by Materials Project

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Cr3N2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.94 Å. In the second Cr2+ site, Cr2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CrN5 square pyramids. There are four shorter (2.03 Å) and one longer (2.06 Å) Cr–N bond lengths. N3- is bonded to six Cr2+ atoms to form a mixture of corner and edge-sharing NCr6 octahedra. The corner-sharing octahedramore » tilt angles range from 0–10°.« less
Materials Data on Cr3N2 by Materials Project

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Cr3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form distorted CrN4 tetrahedra that share corners with six equivalent CrN6 octahedra, corners with six equivalent CrN4 tetrahedra, edges with three equivalent CrN6 octahedra, and edges with three equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are three shorter (1.87 Å) and one longer (2.34 Å) Cr–N bond lengths. In the second Cr2+ site, Cr2+ is bonded to six equivalent N3- atoms to formmore »« less
Materials Data on Cr3N2 by Materials Project

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Cr3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–2.14 Å. In the second Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.94 Å) and two longer (2.02 Å) Cr–N bond length. N3- ismore »« less
Materials Data on Cr3N2 by Materials Project

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Cr3N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Cr3N2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.82 Å. N3- is bonded in a distorted T-shaped geometry to three equivalent Cr2+ atoms.
Materials Data on Cr3N2 by Materials Project

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Cr3N2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Cr3N2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.80 Å. In the second Cr2+ site, Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.80 Å. N3- is bonded in a trigonal planar geometry to three Cr2+ atoms.

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