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DOE OSTI · 1695121

Materials Data on Ca3Mg by Materials Project

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Abstract

MgCa3 crystallizes in the orthorhombic Imm2 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 face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.87 Å. There are two shorter (3.63 Å) and two longer (3.80 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.59 Å. Mg is bonded in a 8-coordinate geometry to eight Ca atoms.

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36 MATERIALS SCIENCECa-MgCa3Mgcrystal structure

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2020-05-03. Materials Data on Ca3Mg by Materials Project. https://doi.org/10.17188/1695121

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