Materials Data on Re3N5 by Materials Project

doi:10.17188/1733081

Title: Materials Data on Re3N5 by Materials Project

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Abstract

Re3N5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra and corners with four equivalent ReN5 trigonal bipyramids. There is two shorter (1.86 Å) and two longer (1.88 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to five N3- atoms to form distorted ReN5 trigonal bipyramids that share corners with two equivalent ReN4 tetrahedra, corners with four equivalent ReN5 trigonal bipyramids, and edges with two equivalent ReN5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Re–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Re5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1080194

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; Re3N5; N-Re

OSTI Identifier:: 1733081

DOI:: https://doi.org/10.17188/1733081

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                    The Materials Project. Materials Data on Re3N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733081.

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                    The Materials Project. Materials Data on Re3N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733081

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                    The Materials Project. 2020.  
"Materials Data on Re3N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733081.  https://www.osti.gov/servlets/purl/1733081. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1733081,

  title        = {Materials Data on Re3N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re3N5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra and corners with four equivalent ReN5 trigonal bipyramids. There is two shorter (1.86 Å) and two longer (1.88 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to five N3- atoms to form distorted ReN5 trigonal bipyramids that share corners with two equivalent ReN4 tetrahedra, corners with four equivalent ReN5 trigonal bipyramids, and edges with two equivalent ReN5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Re–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Re5+ atoms.},

  doi          = {10.17188/1733081},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733081

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