Materials Data on Ce4B2N5 by Materials Project

doi:10.17188/1205349

Title: Materials Data on Ce4B2N5 by Materials Project

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Abstract

Ce4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing CeN6 pentagonal pyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.62 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.66 Å. B is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.75+ and one B atom. In the second N3- site, N3- is bonded to six Ce+3.75+ atoms to form edge-sharing NCe6 octahedra. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce+3.75+ and one B atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-31017

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; Ce4B2N5; B-Ce-N

OSTI Identifier:: 1205349

DOI:: https://doi.org/10.17188/1205349

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                    The Materials Project. Materials Data on Ce4B2N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205349.

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                    The Materials Project. Materials Data on Ce4B2N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205349

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                    The Materials Project. 2020.  
"Materials Data on Ce4B2N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205349.  https://www.osti.gov/servlets/purl/1205349. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1205349,

  title        = {Materials Data on Ce4B2N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing CeN6 pentagonal pyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.62 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.66 Å. B is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.75+ and one B atom. In the second N3- site, N3- is bonded to six Ce+3.75+ atoms to form edge-sharing NCe6 octahedra. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce+3.75+ and one B atom.},

  doi          = {10.17188/1205349},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205349

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