Materials Data on Mo2N3 by Materials Project

doi:10.17188/1748945

Title: Materials Data on Mo2N3 by Materials Project

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Abstract

Mo2N3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent MoN5 square pyramids and corners with three equivalent MoN4 trigonal pyramids. There are a spread of Mo–N bond distances ranging from 1.84–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.86–2.04 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to five N3- atoms to form distorted MoN5 square pyramids that share corners with two equivalent MoN4 tetrahedra, an edgeedge with one MoN5 square pyramid, and an edgeedge with one MoN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.91–2.16 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 trigonal pyramids that share corners with three equivalent MoN4 tetrahedra and an edgeedge with one MoN5 square pyramid. There are a spread of Mo–N bond distances ranging from 1.84–2.08 Å. There are six inequivalent N3- sites. In the first N3-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1080195

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; Mo2N3; Mo-N

OSTI Identifier:: 1748945

DOI:: https://doi.org/10.17188/1748945

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                    The Materials Project. Materials Data on Mo2N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748945.

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                    The Materials Project. Materials Data on Mo2N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748945

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                    The Materials Project. 2020.  
"Materials Data on Mo2N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748945.  https://www.osti.gov/servlets/purl/1748945. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1748945,

  title        = {Materials Data on Mo2N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2N3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent MoN5 square pyramids and corners with three equivalent MoN4 trigonal pyramids. There are a spread of Mo–N bond distances ranging from 1.84–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.86–2.04 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to five N3- atoms to form distorted MoN5 square pyramids that share corners with two equivalent MoN4 tetrahedra, an edgeedge with one MoN5 square pyramid, and an edgeedge with one MoN4 trigonal pyramid. There are a spread of Mo–N bond distances ranging from 1.91–2.16 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to four N3- atoms to form MoN4 trigonal pyramids that share corners with three equivalent MoN4 tetrahedra and an edgeedge with one MoN5 square pyramid. There are a spread of Mo–N bond distances ranging from 1.84–2.08 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+4.50+ atoms. In the third N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to three Mo+4.50+ atoms. In the fifth N3- site, N3- is bonded in a T-shaped geometry to three Mo+4.50+ atoms. In the sixth N3- site, N3- is bonded in a distorted T-shaped geometry to three Mo+4.50+ atoms.},

  doi          = {10.17188/1748945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1748945

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