. 2015 Nov 7;71(Pt 6):702–706. doi: 10.1107/S2052520615018387

Table 1. DFT/HSE06 calculated lattice parameters and bond lengths in β-CuM ^IIIO₂ (M = Al, Ga, In, Sc, Y, La), and energy difference between the delafossite and β phases.

A positive number indicates that the β phase is less stable than the delafossite phase.

System	a (Å)	b (Å)	c (Å)	ΔH _f (eV per atom)
β-CuAlO₂	5.29	6.46	5.21	0.146
β-CuGaO₂	5.46	6.63	5.29	0.119
β-CuGaO₂ (Omata et al., 2014 ▸)	5.46	6.61	5.27	–
β-CuInO₂	6.55	6.61	6.46	0.228
β-CuScO₂	5.92	6.58	5.42	0.291
β-CuYO₂	6.53	6.75	5.26	0.359
β-CuLaO₂	6.77	6.85	5.26	0.327

Table 1. DFT/HSE06 calculated lattice parameters and bond lengths in β-CuM IIIO2 (M = Al, Ga, In, Sc, Y, La), and energy difference between the delafossite and β phases.