Materials Data on MgZn5 by Materials Project

doi:10.17188/1276803

Title: Materials Data on MgZn5 by Materials Project

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Abstract

MgZn5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and thirteen Zn atoms. All Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–Zn bond distances ranging from 2.97–3.32 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and fourteen Zn atoms. The Mg–Mg bond length is 3.30 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–3.27 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share edges with six ZnMg4Zn8 cuboctahedra and faces with six ZnMg5Zn7 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–3.02 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.86–3.09 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Mgmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-580931

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; MgZn5; Mg-Zn

OSTI Identifier:: 1276803

DOI:: https://doi.org/10.17188/1276803

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                    The Materials Project. Materials Data on MgZn5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276803.

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                    The Materials Project. Materials Data on MgZn5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276803

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                    The Materials Project. 2020.  
"Materials Data on MgZn5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276803.  https://www.osti.gov/servlets/purl/1276803. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1276803,

  title        = {Materials Data on MgZn5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgZn5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and thirteen Zn atoms. All Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–Zn bond distances ranging from 2.97–3.32 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and fourteen Zn atoms. The Mg–Mg bond length is 3.30 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–3.27 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share edges with six ZnMg4Zn8 cuboctahedra and faces with six ZnMg5Zn7 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–3.02 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.86–3.09 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Mg and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.08 Å. In the fourth Zn site, Zn is bonded to five Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with five ZnMg5Zn7 cuboctahedra, edges with four equivalent ZnMg5Zn7 cuboctahedra, and faces with six ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.71 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three Mg and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.70 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Mg and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.68 Å. In the seventh Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with two equivalent ZnMg5Zn7 cuboctahedra, edges with six equivalent ZnMg3Zn9 cuboctahedra, and faces with five ZnMg2Zn10 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the eighth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form ZnMg4Zn8 cuboctahedra that share corners with four equivalent ZnMg5Zn7 cuboctahedra, edges with six ZnMg2Zn10 cuboctahedra, and faces with four ZnMg5Zn7 cuboctahedra. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to one Mg and ten Zn atoms.},

  doi          = {10.17188/1276803},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276803

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