Materials Data on Pr4(GeS4)3 by Materials Project

doi:10.17188/1266477

Title: Materials Data on Pr4(GeS4)3 by Materials Project

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Abstract

Pr4(GeS4)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 6-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.43 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 2.88–3.08 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 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 Ge4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SPr3Ge tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Ge4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-542269

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; Pr4(GeS4)3; Ge-Pr-S

OSTI Identifier:: 1266477

DOI:: https://doi.org/10.17188/1266477

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                    The Materials Project. Materials Data on Pr4(GeS4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266477.

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                    The Materials Project. Materials Data on Pr4(GeS4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266477

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                    The Materials Project. 2020.  
"Materials Data on Pr4(GeS4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266477.  https://www.osti.gov/servlets/purl/1266477. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266477,

  title        = {Materials Data on Pr4(GeS4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr4(GeS4)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 6-coordinate geometry to nine S2- atoms. There are six shorter (2.91 Å) and three longer (3.43 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 2.88–3.08 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 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 Ge4+ atom. In the second S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SPr3Ge tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Ge4+ atom.},

  doi          = {10.17188/1266477},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266477

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