Materials Data on Ce2Br3N by Materials Project

doi:10.17188/1275762

Title: Materials Data on Ce2Br3N by Materials Project

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Abstract

Ce2NBr3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.01–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.04–3.33 Å. N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-570537

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; Ce2Br3N; Br-Ce-N

OSTI Identifier:: 1275762

DOI:: https://doi.org/10.17188/1275762

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                    The Materials Project. Materials Data on Ce2Br3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275762.

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                    The Materials Project. Materials Data on Ce2Br3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1275762

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                    The Materials Project. 2020.  
"Materials Data on Ce2Br3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1275762.  https://www.osti.gov/servlets/purl/1275762. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275762,

  title        = {Materials Data on Ce2Br3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2NBr3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.01–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.04–3.33 Å. N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.},

  doi          = {10.17188/1275762},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275762

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