Materials Data on Cr3N4 by Materials Project

doi:10.17188/1337370

Title: Materials Data on Cr3N4 by Materials Project

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Abstract

Cr3N4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the second Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the third Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the fourth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the fifth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the sixth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. There aremore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-1014369

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; Cr3N4; Cr-N

OSTI Identifier:: 1337370

DOI:: https://doi.org/10.17188/1337370

Citation Formats


                    The Materials Project. Materials Data on Cr3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1337370.

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                    The Materials Project. Materials Data on Cr3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1337370

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                    The Materials Project. 2020.  
"Materials Data on Cr3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1337370.  https://www.osti.gov/servlets/purl/1337370. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1337370,

  title        = {Materials Data on Cr3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr3N4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the second Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the third Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the fourth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the fifth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the sixth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.},

  doi          = {10.17188/1337370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1337370

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Materials Data on Cr3N4 by Materials Project

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Cr3N4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing CrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cr4+ atoms. In the second N3- site, N3- is bonded to six equivalent Cr4+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Materials Data on Cr3N4 by Materials Project

Dataset The Materials Project

Cr3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cr4+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.84 Å. N3- is bonded in a trigonal planar geometry to three equivalent Cr4+ atoms.
Materials Data on Cr3N4 by Materials Project

Dataset The Materials Project

Cr3N4 is Corundum-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cr–N bond distances ranging from 1.90–2.04 Å. In the second Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spreadmore »« less
Materials Data on Cr3N4 by Materials Project

Dataset The Materials Project

Cr3N4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Cr–N bond distances ranging from 1.90–2.19 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cr–N bond distances ranging from 1.88–2.17 Å. In the third Cr4+ site, Cr4+ is bonded to six N3- atomsmore »« less
Materials Data on Cr3N4 by Materials Project

Dataset The Materials Project

Cr3N4 is Corundum-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six N3- atoms to form CrN6 octahedra that share corners with four equivalent CrN6 octahedra, corners with two equivalent CrN4 tetrahedra, edges with four CrN6 octahedra, and edges with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–N bond distances ranging from 2.00–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six N3- atoms to form CrN6 octahedramore »« less

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