Materials Data on ZrZn16 by Materials Project

doi:10.17188/1340059

Title: Materials Data on ZrZn16 by Materials Project

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Abstract

ZrZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.84–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Zr and eight Zn atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form ZnZr2Zn10 cuboctahedra that share corners with two equivalent ZnZr2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Zr and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Zr and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Zrmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1016109

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; ZrZn16; Zn-Zr

OSTI Identifier:: 1340059

DOI:: https://doi.org/10.17188/1340059

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                    The Materials Project. Materials Data on ZrZn16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1340059.

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                    The Materials Project. Materials Data on ZrZn16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1340059

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                    The Materials Project. 2020.  
"Materials Data on ZrZn16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1340059.  https://www.osti.gov/servlets/purl/1340059. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1340059,

  title        = {Materials Data on ZrZn16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.84–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Zr and eight Zn atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form ZnZr2Zn10 cuboctahedra that share corners with two equivalent ZnZr2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Zr and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Zr and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.90 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and eleven Zn atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnZr2Zn10 cuboctahedra. The Zn–Zn bond length is 2.90 Å.},

  doi          = {10.17188/1340059},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1340059

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