Materials Data on Ce3(TaN3)2 by Materials Project

doi:10.17188/1311885

Title: Materials Data on Ce3(TaN3)2 by Materials Project

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Abstract

Ce3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ce–N bond lengths are 2.60 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.30–2.89 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.98 Å) and four longer (2.05 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ce3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing NCe4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second N3- site, N3- is bonded in a distorted linear geometry to five equivalent Ce3+ and one Ta+4.50+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-867221

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; Ce3(TaN3)2; Ce-N-Ta

OSTI Identifier:: 1311885

DOI:: https://doi.org/10.17188/1311885

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                    The Materials Project. Materials Data on Ce3(TaN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311885.

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                    The Materials Project. Materials Data on Ce3(TaN3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311885

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                    The Materials Project. 2020.  
"Materials Data on Ce3(TaN3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311885.  https://www.osti.gov/servlets/purl/1311885. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1311885,

  title        = {Materials Data on Ce3(TaN3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ce–N bond lengths are 2.60 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.30–2.89 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.98 Å) and four longer (2.05 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ce3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing NCe4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second N3- site, N3- is bonded in a distorted linear geometry to five equivalent Ce3+ and one Ta+4.50+ atom.},

  doi          = {10.17188/1311885},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1311885

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