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DOE OSTI · 1752706

Materials Data on Ca2Mg by Materials Project

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Abstract

Ca2Mg crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, corner, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.94 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.32 Å.

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36 MATERIALS SCIENCECa-MgCa2Mgcrystal structure

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2020-05-03. Materials Data on Ca2Mg by Materials Project. https://doi.org/10.17188/1752706

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