TABLE 1.

Rietveld-refined crystallographic parameters of LiNi_0.6Mn_0.2Co_0.2O₂ (NMC622) obtained from synchrotron X-ray powder diffraction (ESRF OSCARS, ESRF XMaS) and neutron powder diffraction measurements at HRPD (ISIS) and HRPT (SINQ).

Parameter	ESRF OSCARS	ESRF XMaS	HRPD@ISIS	HRPT@SINQ
Temp	RT	RT	RT	1 K
λ	0.1652 Å	1 Å	TOF	1.494 Å
a	2.87329 ± 0.00013	2.8674 ± 0.00005	2.86794 ± 0.00006	2.86625 ± 0.00011
c	14.2141 ± 0.0003	14.2185 ± 0.0001	14.21643 ± 0.00025	14.18811 ± 0.00027
Ni occ	0.6	0.6	0.549 ± 0.003	0.542 ± 0.003
Mn occ	0.2	0.2	0.191 ± 0.003	0.191 ± 0.003
Co occ	0.2	0.2	0.164 ± 0.003	0.161 ± 0.003
Li occ	0.96 ± 0.06	0.94 ± 0.05	0.776 ± 0.015	0.754 ± 0.011
O occ	0.861 ± 0.014	1	1.0000 ± 0.0024	1.0000 ± 0.0021
Weighted R-factor	11.28%	10.23%	10.39%	4.55%

X-ray and neutron datasets were refined independently. For all datasets, the isotropic thermal displacement parameters of the transition metal atoms were constrained to be equal. For X-ray diffraction, Ni, Mn, and Co occupancies were fixed to their nominal values, whereas for neutron diffraction the transition metal occupancies were constrained to sum to unity. Occupancies were renormalized after refinement such that the maximum site occupancy equals one. Values in parentheses indicate estimated standard deviations.