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DOE OSTI · 1194356

Materials Data on BaMg2 by Materials Project

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Abstract

Mg2Ba is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Ba–Mg bond distances ranging from 3.85–3.92 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ba and six equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to six equivalent Ba and six Mg atoms to form a mixture of face, edge, and corner-sharing MgBa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å.

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36 MATERIALS SCIENCEBa-MgBaMg2crystal structure

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2017-07-18. Materials Data on BaMg2 by Materials Project. https://doi.org/10.17188/1194356

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