Materials Data on Re3N4 by Materials Project

doi:10.17188/1664022

Title: Materials Data on Re3N4 by Materials Project

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Abstract

Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with two equivalent ReN4 tetrahedra, edges with four ReN6 octahedra, and edges with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.12–2.18 Å. In the second Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with eight ReN6 octahedra, corners with four equivalent ReN4 tetrahedra, edges with two equivalent ReN6 octahedra, and an edgeedge with one ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.07–2.16 Å. In the third Re4+ site, Re4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Re–N bond distances ranging from 1.91–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3-more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1080201

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; Re3N4; N-Re

OSTI Identifier:: 1664022

DOI:: https://doi.org/10.17188/1664022

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                    The Materials Project. Materials Data on Re3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664022.

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                    The Materials Project. Materials Data on Re3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664022

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                    The Materials Project. 2020.  
"Materials Data on Re3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664022.  https://www.osti.gov/servlets/purl/1664022. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1664022,

  title        = {Materials Data on Re3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re3N4 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with two equivalent ReN4 tetrahedra, edges with four ReN6 octahedra, and edges with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.12–2.18 Å. In the second Re4+ site, Re4+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with eight ReN6 octahedra, corners with four equivalent ReN4 tetrahedra, edges with two equivalent ReN6 octahedra, and an edgeedge with one ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–N bond distances ranging from 2.07–2.16 Å. In the third Re4+ site, Re4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Re–N bond distances ranging from 1.91–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Re4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Re4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four Re4+ atoms.},

  doi          = {10.17188/1664022},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1664022

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