Materials Data on Cr3N2 by Materials Project

doi:10.17188/1734328

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 five inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five N3- atoms to form distorted CrN5 trigonal bipyramids that share corners with five equivalent CrN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two equivalent CrN5 trigonal bipyramids. There are a spread of Cr–N bond distances ranging from 2.02–2.07 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form distorted CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with five equivalent CrN5 trigonal bipyramids, edges with two equivalent CrN4 tetrahedra, and an edgeedge with one CrN5 trigonal bipyramid. There are two shorter (1.96 Å) and two longer (2.04 Å) Cr–N bond lengths. In the third Cr2+ site, Cr2+ is bonded in a 3-coordinate geometry to three N3- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) Cr–N bond length. In the fourth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.92–2.13 Å. In the fifth Cr2+ site, Cr2+ is bonded in a squaremore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1096898

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:: 1734328

DOI:: https://doi.org/10.17188/1734328

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                    The Materials Project. Materials Data on Cr3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734328.

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                    The Materials Project. Materials Data on Cr3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734328

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                    The Materials Project. 2020.  
"Materials Data on Cr3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734328.  https://www.osti.gov/servlets/purl/1734328. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1734328,

  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 five inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five N3- atoms to form distorted CrN5 trigonal bipyramids that share corners with five equivalent CrN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with two equivalent CrN5 trigonal bipyramids. There are a spread of Cr–N bond distances ranging from 2.02–2.07 Å. In the second Cr2+ site, Cr2+ is bonded to four N3- atoms to form distorted CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with five equivalent CrN5 trigonal bipyramids, edges with two equivalent CrN4 tetrahedra, and an edgeedge with one CrN5 trigonal bipyramid. There are two shorter (1.96 Å) and two longer (2.04 Å) Cr–N bond lengths. In the third Cr2+ site, Cr2+ is bonded in a 3-coordinate geometry to three N3- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) Cr–N bond length. In the fourth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.92–2.13 Å. In the fifth Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cr–N bond lengths are 1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of distorted corner and edge-sharing NCr6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–64°. In the third N3- site, N3- is bonded to six Cr2+ atoms to form a mixture of corner and edge-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1734328},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1734328

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Materials Data on Cr3N2 by Materials Project

Dataset The Materials Project

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
Materials Data on Cr3N2 by Materials Project

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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

Dataset The Materials Project

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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