Materials Data on Nd4S3NCl3 by Materials Project

doi:10.17188/1270895

Title: Materials Data on Nd4S3NCl3 by Materials Project

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Abstract

Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-559514

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; Nd4S3NCl3; Cl-N-Nd-S

OSTI Identifier:: 1270895

DOI:: https://doi.org/10.17188/1270895

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                    The Materials Project. Materials Data on Nd4S3NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270895.

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                    The Materials Project. Materials Data on Nd4S3NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270895

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                    The Materials Project. 2020.  
"Materials Data on Nd4S3NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270895.  https://www.osti.gov/servlets/purl/1270895. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270895,

  title        = {Materials Data on Nd4S3NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.},

  doi          = {10.17188/1270895},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270895

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