Materials Data on Zr3Co2Si3 by Materials Project

doi:10.17188/1651585

Title: Materials Data on Zr3Co2Si3 by Materials Project

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Abstract

Zr3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ andmore » two equivalent Co2+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1188741

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; Zr3Co2Si3; Co-Si-Zr

OSTI Identifier:: 1651585

DOI:: https://doi.org/10.17188/1651585

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                    The Materials Project. Materials Data on Zr3Co2Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651585.

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                    The Materials Project. Materials Data on Zr3Co2Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651585

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                    The Materials Project. 2020.  
"Materials Data on Zr3Co2Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651585.  https://www.osti.gov/servlets/purl/1651585. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1651585,

  title        = {Materials Data on Zr3Co2Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ and two equivalent Co2+ atoms.},

  doi          = {10.17188/1651585},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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