Materials Data on NaPrS2 by Materials Project

doi:10.17188/1282621

Title: Materials Data on NaPrS2 by Materials Project

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Abstract

NaPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.88 Å) and two longer (3.18 Å) Na–S bond lengths. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.86 Å) and four longer (2.88 Å) Pr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and two longer (2.88 Å) S–Pr bond lengths. In the second S2- site, S2- is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-675199

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; NaPrS2; Na-Pr-S

OSTI Identifier:: 1282621

DOI:: https://doi.org/10.17188/1282621

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                    The Materials Project. Materials Data on NaPrS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282621.

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                    The Materials Project. Materials Data on NaPrS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282621

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                    The Materials Project. 2020.  
"Materials Data on NaPrS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282621.  https://www.osti.gov/servlets/purl/1282621. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1282621,

  title        = {Materials Data on NaPrS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.88 Å) and two longer (3.18 Å) Na–S bond lengths. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.86 Å) and four longer (2.88 Å) Pr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.86 Å) and two longer (2.88 Å) S–Pr bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SNa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},

  doi          = {10.17188/1282621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282621

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