Materials Data on Zr3(CuSi)4 by Materials Project

doi:10.17188/1186843

Title: Materials Data on Zr3(CuSi)4 by Materials Project

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Abstract

Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.88 Å) Zr–Si bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Si4- atoms to form edge-sharing ZrSi6 octahedra. There are four shorter (2.80 Å) and two longer (2.84 Å) Zr–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Zr4+ and six equivalent Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-10244

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; Zr3(CuSi)4; Cu-Si-Zr

OSTI Identifier:: 1186843

DOI:: https://doi.org/10.17188/1186843

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                    The Materials Project. Materials Data on Zr3(CuSi)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186843.

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                    The Materials Project. Materials Data on Zr3(CuSi)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186843

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                    The Materials Project. 2020.  
"Materials Data on Zr3(CuSi)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186843.  https://www.osti.gov/servlets/purl/1186843. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1186843,

  title        = {Materials Data on Zr3(CuSi)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.88 Å) Zr–Si bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Si4- atoms to form edge-sharing ZrSi6 octahedra. There are four shorter (2.80 Å) and two longer (2.84 Å) Zr–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Zr4+ and six equivalent Cu1+ atoms.},

  doi          = {10.17188/1186843},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1186843

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