Nominal CaAl2Pt2 and Ca2Al3Pt – two new intermetallic compounds in the ternary system Ca–Al–Pt

Stefan Engel, Marcus Koch, Oliver Janka
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Abstract

Single crystals of CaAl2Pt2, Ca2Al3Pt and Ca2AlPt2 were initially observed in an attempt to synthesize Ca3Al4Pt4. Their structures were determined using single‐crystal X‐ray diffraction experiments. While nominal CaAl2Pt2 (CaBe2Ge2 type, P4/nmm, a = 426.79(2), c = 988.79(6) pm, wR2 = 0.0679, 246 F2 values and 18 variables) and Ca2Al3Pt (Mg2Cu3Si type, P63/mmc, a = 561.46(5), c = 876.94(8) pm, wR2 = 0.0664, 214 F2 values and 13 variables) exhibit Al/Pt mixing, for Ca2AlPt2 (Ca2Ir2Si type, C2/c, a = 981.03(2) b = 573.74(1), c = 772.95(2) pm, β = 101.862(1)° wR2 = 0.0307, 2246 F2 values and 25 variables) no mixing was observed. Subsequently, the nominal compositions were targeted with synthetic attempts from the elements using arc‐melting and annealing techniques. For CaAl2Pt2 and Ca2Al3Pt always multi‐phase mixtures were observed while Ca2AlPt2 could be obtained as almost X‐ray pure material. Quantum‐chemical calculations were used to investigate the charge transfer in these compounds rendering them polar intermetallics with a designated [AlxPty]δ– polyanion and Caδ+ cations in the cavities of the polyanions.
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名义 CaAl2Pt2 和 Ca2Al3Pt--三元系 Ca-Al-Pt 中的两种新金属间化合物
在尝试合成 Ca3Al4Pt4 的过程中,最初观察到了 CaAl2Pt2、Ca2Al3Pt 和 Ca2AlPt2 的单晶体。通过单晶 X 射线衍射实验确定了它们的结构。名义 CaAl2Pt2(CaBe2Ge2 型,P4/nmm,a = 426.79(2),c = 988.79(6) pm,wR2 = 0.0679,246 个 F2 值和 18 个变量)和 Ca2Al3Pt(Mg2Cu3Si 型,P63/mmc,a = 561.46(5),c = 876.94(8) pm,wR2 = 0.对于 Ca2AlPt2(Ca2Ir2Si 类型,C2/c,a = 981.03(2),b = 573.74(1),c = 772.95(2) pm,β = 101.862(1)°,wR2 = 0.0307,2246 个 F2 值和 25 个变量),没有观察到混合现象。随后,利用电弧熔炼和退火技术,从元素中合成了标称成分。对于 CaAl2Pt2 和 Ca2Al3Pt,观察到的始终是多相混合物,而 Ca2AlPt2 几乎可以获得 X 射线纯材料。量子化学计算被用来研究这些化合物中的电荷转移,使它们成为极性金属间化合物,具有指定的[AlxPty]δ-多阴离子和多阴离子空穴中的 Caδ+ 阳离子。
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