Materials Data on Ce4S3NCl3 by Materials Project

doi:10.17188/1655651

Title: Materials Data on Ce4S3NCl3 by Materials Project

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Abstract

Ce4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.39 Å. All Ce–S bond lengths are 2.84 Å. All Ce–Cl bond lengths are 3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.26 Å. There are two shorter (2.90 Å) and two longer (3.20 Å) Ce–S bond lengths. There are one shorter (2.94 Å) and two longer (2.96 Å) Ce–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Ce3+ atoms. S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1191097

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; Ce4S3NCl3; Ce-Cl-N-S

OSTI Identifier:: 1655651

DOI:: https://doi.org/10.17188/1655651

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                    The Materials Project. Materials Data on Ce4S3NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655651.

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                    The Materials Project. Materials Data on Ce4S3NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655651

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                    The Materials Project. 2020.  
"Materials Data on Ce4S3NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655651.  https://www.osti.gov/servlets/purl/1655651. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1655651,

  title        = {Materials Data on Ce4S3NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.39 Å. All Ce–S bond lengths are 2.84 Å. All Ce–Cl bond lengths are 3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Ce–N bond length is 2.26 Å. There are two shorter (2.90 Å) and two longer (3.20 Å) Ce–S bond lengths. There are one shorter (2.94 Å) and two longer (2.96 Å) Ce–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Ce3+ atoms. S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.},

  doi          = {10.17188/1655651},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655651

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