Materials Data on ZrOs2 by Materials Project

doi:10.17188/1275854

Title: Materials Data on ZrOs2 by Materials Project

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Abstract

ZrOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Zr–Os bond distances ranging from 3.06–3.09 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Zr4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsZr6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the second Os2- site, Os2- is bonded to six equivalent Zr4+ and six Os2- atoms to form a mixture of face, edge, and corner-sharing OsZr6Os6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.72 Å) Os–Os bond lengths.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-570684

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; ZrOs2; Os-Zr

OSTI Identifier:: 1275854

DOI:: https://doi.org/10.17188/1275854

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                    The Materials Project. Materials Data on ZrOs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275854.

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                    The Materials Project. Materials Data on ZrOs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275854

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                    The Materials Project. 2020.  
"Materials Data on ZrOs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275854.  https://www.osti.gov/servlets/purl/1275854. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1275854,

  title        = {Materials Data on ZrOs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Zr–Os bond distances ranging from 3.06–3.09 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Zr4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsZr6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å. In the second Os2- site, Os2- is bonded to six equivalent Zr4+ and six Os2- atoms to form a mixture of face, edge, and corner-sharing OsZr6Os6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.72 Å) Os–Os bond lengths.},

  doi          = {10.17188/1275854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275854

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