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DOE OSTI · 1698582

Materials Data on Ca2Mg by Materials Project

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Abstract

Ca2Mg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.83 Å. All Ca–Mg bond lengths are 3.64 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of edge and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a 9-coordinate geometry to nine Ca atoms.

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36 MATERIALS SCIENCECa-MgCa2Mgcrystal structure

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2020-05-02. Materials Data on Ca2Mg by Materials Project. https://doi.org/10.17188/1698582

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