Materials Data on YReN3 by Materials Project

doi:10.17188/1317315

Title: Materials Data on YReN3 by Materials Project

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Abstract

YReN3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Y–N bond distances ranging from 2.41–3.06 Å. Re6+ is bonded to six N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Re–N bond distances ranging from 1.94–2.00 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-998367

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; YReN3; N-Re-Y

OSTI Identifier:: 1317315

DOI:: https://doi.org/10.17188/1317315

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                    The Materials Project. Materials Data on YReN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317315.

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                    The Materials Project. Materials Data on YReN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317315

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                    The Materials Project. 2020.  
"Materials Data on YReN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317315.  https://www.osti.gov/servlets/purl/1317315. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1317315,

  title        = {Materials Data on YReN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YReN3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Y–N bond distances ranging from 2.41–3.06 Å. Re6+ is bonded to six N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Re–N bond distances ranging from 1.94–2.00 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms.},

  doi          = {10.17188/1317315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317315

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