Abstract
Abstract Single crystals of CaNi2Al8 were obtained during attempts to synthesize CaNi2Al9 from the elements in Nb or Al2O3 crucibles in an induction furnace. The orthorhombic structure of CaNi2Al8 was refined based on single-crystal X-ray diffraction data (Pbam, a = 1252.30(6), b = 1443.73(7), c = 395.78(2) pm, wR2 = 0.0423, 2225 F 2 values, 63 variables) and full atomic ordering was observed. The compositions of the samples were checked by powder X-ray diffraction experiments; no phase pure samples could be obtained. To analyze the bonding situation of the title compound in detail, quantum-chemical calculations were conducted. According to Density Functional Theory, CaNi2Al8 is a intermetallic compound with a polar covalently bonded [Ni2Al8] network showing strong Ni–Al and Al–Al bonding.
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