Materials Data on Pr4S3NCl3 by Materials Project

doi:10.17188/1270183

Title: Materials Data on Pr4S3NCl3 by Materials Project

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Abstract

Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.39 Å. All Pr–S bond lengths are 2.83 Å. All Pr–Cl bond lengths are 3.34 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.31 Å. There are two shorter (2.91 Å) and two longer (3.25 Å) Pr–S bond lengths. There are one shorter (2.95 Å) and two longer (3.00 Å) Pr–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Pr3+ atoms. S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-558143

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; Pr4S3NCl3; Cl-N-Pr-S

OSTI Identifier:: 1270183

DOI:: https://doi.org/10.17188/1270183

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                    The Materials Project. Materials Data on Pr4S3NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270183.

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                    The Materials Project. Materials Data on Pr4S3NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270183

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                    The Materials Project. 2020.  
"Materials Data on Pr4S3NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270183.  https://www.osti.gov/servlets/purl/1270183. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270183,

  title        = {Materials Data on Pr4S3NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.39 Å. All Pr–S bond lengths are 2.83 Å. All Pr–Cl bond lengths are 3.34 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.31 Å. There are two shorter (2.91 Å) and two longer (3.25 Å) Pr–S bond lengths. There are one shorter (2.95 Å) and two longer (3.00 Å) Pr–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Pr3+ atoms. S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.},

  doi          = {10.17188/1270183},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270183

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