Materials Data on Pr4As2S9 by Materials Project

doi:10.17188/1758578

Title: Materials Data on Pr4As2S9 by Materials Project

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Abstract

Pr4As2S9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.29 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.84–3.04 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form distorted edge-sharing SPr4 tetrahedra. In the fifth S2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1201868

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; Pr4As2S9; As-Pr-S

OSTI Identifier:: 1758578

DOI:: https://doi.org/10.17188/1758578

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                    The Materials Project. Materials Data on Pr4As2S9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758578.

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                    The Materials Project. Materials Data on Pr4As2S9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758578

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                    The Materials Project. 2020.  
"Materials Data on Pr4As2S9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758578.  https://www.osti.gov/servlets/purl/1758578. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758578,

  title        = {Materials Data on Pr4As2S9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4As2S9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.29 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.84–3.04 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form distorted edge-sharing SPr4 tetrahedra. In the fifth S2- site, S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra.},

  doi          = {10.17188/1758578},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758578

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