Materials Data on YHfMg6 by Materials Project

doi:10.17188/1740756

Title: Materials Data on YHfMg6 by Materials Project

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Abstract

Mg6YHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Y bond lengths are 3.13 Å. Both Mg–Hf bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Hf bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.50 Å. Both Mg–Hf bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.51 Å. Both Mg–Hf bond lengths are 3.42 Å. Ymore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1022697

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; YHfMg6; Hf-Mg-Y

OSTI Identifier:: 1740756

DOI:: https://doi.org/10.17188/1740756

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                    The Materials Project. Materials Data on YHfMg6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740756.

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                    The Materials Project. Materials Data on YHfMg6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740756

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                    The Materials Project. 2020.  
"Materials Data on YHfMg6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740756.  https://www.osti.gov/servlets/purl/1740756. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1740756,

  title        = {Materials Data on YHfMg6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg6YHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Y bond lengths are 3.13 Å. Both Mg–Hf bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Hf bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.50 Å. Both Mg–Hf bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.51 Å. Both Mg–Hf bond lengths are 3.42 Å. Y is bonded in a 12-coordinate geometry to twelve Mg atoms. Hf is bonded in a 8-coordinate geometry to twelve Mg atoms.},

  doi          = {10.17188/1740756},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740756

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