Materials Data on Y2Mg by Materials Project

doi:10.17188/1672161

Title: Materials Data on Y2Mg by Materials Project

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Abstract

MgY2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form distorted MgY9Mg3 cuboctahedra that share corners with nine equivalent MgY9Mg3 cuboctahedra, corners with nine equivalent YY6Mg6 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with five equivalent MgY9Mg3 cuboctahedra, and faces with fifteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.49 Å. There are six shorter (3.45 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and facesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1094393

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; Y2Mg; Mg-Y

OSTI Identifier:: 1672161

DOI:: https://doi.org/10.17188/1672161

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                    The Materials Project. Materials Data on Y2Mg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672161.

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                    The Materials Project. Materials Data on Y2Mg by Materials Project.  United States.  doi:https://doi.org/10.17188/1672161

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                    The Materials Project. 2020.  
"Materials Data on Y2Mg by Materials Project".  United States.  doi:https://doi.org/10.17188/1672161.  https://www.osti.gov/servlets/purl/1672161. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672161,

  title        = {Materials Data on Y2Mg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgY2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form distorted MgY9Mg3 cuboctahedra that share corners with nine equivalent MgY9Mg3 cuboctahedra, corners with nine equivalent YY6Mg6 cuboctahedra, edges with six equivalent MgY9Mg3 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with five equivalent MgY9Mg3 cuboctahedra, and faces with fifteen YY8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.49 Å. There are six shorter (3.45 Å) and three longer (3.49 Å) Mg–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.60 Å. In the third Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY8Mg4 cuboctahedra, edges with eight equivalent MgY9Mg3 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, faces with eight equivalent MgY9Mg3 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.50 Å. In the fourth Y site, Y is bonded to six equivalent Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen equivalent MgY9Mg3 cuboctahedra, edges with eighteen YY8Mg4 cuboctahedra, faces with six equivalent MgY9Mg3 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra.},

  doi          = {10.17188/1672161},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672161

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Materials Data on Y2Mg by Materials Project

Dataset The Materials Project

MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Y atoms. There are a spread of Mg–Y bond distances ranging from 3.29–3.34 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Y atoms. There are two shorter (3.60 Å) and two longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of distorted corner,more »« less
Materials Data on Y2Mg by Materials Project

Dataset The Materials Project

MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Y atoms. There are a spread of Mg–Y bond distances ranging from 3.32–3.63 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form a mixture of distorted edge, face, and corner-sharing YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.50–3.58 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form amore »« less
Materials Data on Y2Mg by Materials Project

Dataset The Materials Project

MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to five equivalent Mg and seven Y atoms. There are two shorter (3.43 Å) and three longer (3.56 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.35–3.45 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with twelve YY8Mg4 cuboctahedra, edges with eleven YY9Mg3 cuboctahedra, and faces with thirteen YY8Mg4 cuboctahedra. There are amore »« less
Materials Data on Y2Mg by Materials Project

Dataset The Materials Project

MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to four equivalent Mg and six Y atoms. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–Y bond distances ranging from 3.36–3.39 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight Y atoms to form distorted YY8Mg4 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances rangingmore »« less
Materials Data on Y2Mg by Materials Project

Dataset The Materials Project

MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgY2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are a spread of Mg–Y bond distances ranging from 3.27–3.32 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

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