Materials Data on Cr3N2 by Materials Project

doi:10.17188/1337357

Title: Materials Data on Cr3N2 by Materials Project

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Abstract

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 form CrN6 octahedra that share corners with twelve equivalent CrN4 tetrahedra, edges with six equivalent CrN6 octahedra, and edges with six equivalent CrN4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Cr–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Cr2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-1014454

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; Cr3N2; Cr-N

OSTI Identifier:: 1337357

DOI:: https://doi.org/10.17188/1337357

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                    The Materials Project. Materials Data on Cr3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1337357.

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                    The Materials Project. Materials Data on Cr3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1337357

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                    The Materials Project. 2020.  
"Materials Data on Cr3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1337357.  https://www.osti.gov/servlets/purl/1337357. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1337357,

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

  author       = {The Materials Project},

  abstractNote = {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 form CrN6 octahedra that share corners with twelve equivalent CrN4 tetrahedra, edges with six equivalent CrN6 octahedra, and edges with six equivalent CrN4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Cr–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Cr2+ atoms.},

  doi          = {10.17188/1337357},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1337357

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Materials Data on Cr3N2 by Materials Project

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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 ofmore »« less
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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
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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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