Materials Data on CeBN2 by Materials Project

doi:10.17188/1204044

Title: Materials Data on CeBN2 by Materials Project

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Abstract

CeBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. There are sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-29595

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; CeBN2; B-Ce-N

OSTI Identifier:: 1204044

DOI:: https://doi.org/10.17188/1204044

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                    The Materials Project. Materials Data on CeBN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204044.

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                    The Materials Project. Materials Data on CeBN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204044

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                    The Materials Project. 2020.  
"Materials Data on CeBN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204044.  https://www.osti.gov/servlets/purl/1204044. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1204044,

  title        = {Materials Data on CeBN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Ce3+ and two B3+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms.},

  doi          = {10.17188/1204044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204044

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