Combined Experimental and Density Functional Theory Studies on the Crystal Structures and Magnetic Properties of Mg(Mg 1– x Mn x ) 2 Sb 2 ( x ≈ 0.25) and BaMn 2 Sb 2

Reported are the synthesis and structural characterization of two ternary transition metal intermetallic compounds, Mg(Mg 1– x Mn x ) 2 Sb 2 (where x is approximately 0.25) and BaMn 2 Sb 2 · Mg(Mg 2.50(3) Mn 0.5 ) 2 Sb 2 crystallizes in the trigonal space group P $\bar {3}$ m 1 (no. 164) and belongs to the CaAl 2 Si 2 ‐type, while BaMn 2 Sb 2 is isostructural with the body‐centred tetragonal ThCr 2 Si 2 ‐type ( I 4/ mmm , no. 139). Both structures have been refined from single‐crystal X‐ray diffraction data and their magnetic properties determined with the aid of a SQUID‐magnetometry. The experimental results have been corroborated by electronic‐structure calculations using the linear muffin‐tin orbital (LMTO) method. Spin‐polarized density‐functional theory calculations confirm the antiferromagntically ordered magnetic structures. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)