Materials Data on Pr4(SiS4)3 by Materials Project

doi:10.17188/1711691

Title: Materials Data on Pr4(SiS4)3 by Materials Project

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Abstract

Pr4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.39 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.07 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom.

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1202024

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Pr-S-Si; Pr4(SiS4)3; crystal structure

OSTI Identifier:: 1711691

DOI:: https://doi.org/10.17188/1711691

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                    Materials Data on Pr4(SiS4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711691.

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                    Materials Data on Pr4(SiS4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711691

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                    2020.  
"Materials Data on Pr4(SiS4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711691.  https://www.osti.gov/servlets/purl/1711691. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1711691,

  title        = {Materials Data on Pr4(SiS4)3 by Materials Project},

  
  abstractNote = {Pr4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.39 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.07 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SPr3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Si4+ atom.},

  doi          = {10.17188/1711691},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1711691

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