Materials Data on Pr3CuSiSe7 by Materials Project

doi:10.17188/1274702

Title: Materials Data on Pr3CuSiSe7 by Materials Project

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Abstract

Pr3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-568801

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; Pr3CuSiSe7; Cu-Pr-Se-Si

OSTI Identifier:: 1274702

DOI:: https://doi.org/10.17188/1274702

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                    The Materials Project. Materials Data on Pr3CuSiSe7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274702.

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                    The Materials Project. Materials Data on Pr3CuSiSe7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274702

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                    The Materials Project. 2020.  
"Materials Data on Pr3CuSiSe7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274702.  https://www.osti.gov/servlets/purl/1274702. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1274702,

  title        = {Materials Data on Pr3CuSiSe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.},

  doi          = {10.17188/1274702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274702

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