Materials Data on Pr2SiS5 by Materials Project

doi:10.17188/1651628

Title: Materials Data on Pr2SiS5 by Materials Project

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Abstract

Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.71–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.14 Å. Si4+ is bonded in a trigonal planar geometry to three S2- atoms. All Si–S bond lengths are 2.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+ andmore » one Si4+ atom.« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202790

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; Pr2SiS5; Pr-S-Si

OSTI Identifier:: 1651628

DOI:: https://doi.org/10.17188/1651628

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                    The Materials Project. Materials Data on Pr2SiS5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651628.

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                    The Materials Project. Materials Data on Pr2SiS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651628

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                    The Materials Project. 2019.  
"Materials Data on Pr2SiS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651628.  https://www.osti.gov/servlets/purl/1651628. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651628,

  title        = {Materials Data on Pr2SiS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.71–3.18 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.14 Å. Si4+ is bonded in a trigonal planar geometry to three S2- atoms. All Si–S bond lengths are 2.05 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.},

  doi          = {10.17188/1651628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651628

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