Table 2. Refinement and structure parameters of the differently prepared LiNbO₃ crystals.

‘obs’ and ‘all’ correspond to observed [] and all recorded reflections, Z is the formula unit, M the molar mass, ρ_X-ray the ‘ideal’ mass density, a and c the lattice parameters, the unit-cell volume, the extinction parameter (Petricek et al., 2014 ▸), x, y, z the fractional atomic coordinates, the equivalent displacement parameter (Petricek et al., 2014 ▸), and the residual ED. The refinement was based on F with the goodness-of-fit parameter and the quality-of-refinement values and  × . Below, the results of the MEM-ED reconstruction and corresponding Bader charges are summarized. All the given errors correspond to 1σ.

Crystal	LN1	LN2	LN3
Z	6	6	6
M (g mol−1)	147.84	147.84	147.84
ρX-ray (g cm−1)	4.62	4.62	4.62
Bravais lattice	Rhombohedral (hexagonal setting)
Space group	R3c (161)	R3c (161)	R3c (161)
a (Å)	5.1505 (1)	5.1513 (1)	5.1516 (1)
c (Å)	13.8683 (4)	13.8687 (6)	13.8690 (6)
V EZ (Å3)	318.74 (1)	318.71 (2)	318.76 (2)
F 000	408	408	408
Extinction correction	Isotropic, type 1, Lorentz (Petricek et al., 2014 ▸)
G iso	0.05 (1)	0.14 (2)	0.26 (1)
Extinction influence on reflection hkl (%)
102	5.8	9.2	18.9
006	1.3	4.0	7.8
2 16	0.2	0.7	1.2
Li atom
x	0	0	0
y	0	0	0
z	0.2803 (4)	0.2804 (9)	0.2815 (4)
U eq (Å2)	0.0087 (8)	0.0094 (15)	0.0082 (8)
Nb atom
x	0	0	0
y	0	0	0
z	0.000057 (4)	0.000045 (7)	0.000055 (3)
U eq (Å2)	0.00497 (2)	0.00556 (4)	0.00493 (2)
O atom
x	0.0479 (1)	0.0480 (2)	0.0489 (1)
y	0.3429 (1)	0.3426 (2)	0.3438 (1)
z	0.06377 (8)	0.06390 (14)	0.06342 (8)
U eq (Å2)	0.0072 (1)	0.0079 (2)	0.0073 (1)
ρres (e Å−3)	1.17/0.92	1.21/1.82	0.79/1.06
(obs/all) (%)	1.63/1.82	2.87/2.94	1.52/1.63
(obs/all) (%)	2.04/2.07	3.82/3.83	2.07/2.09
(obs/all)	1.62/1.54	3.18/3.09	1.69/1.65
MEM-ED reconstruction
(%)	1.71	2.74	1.59
(%)	2.04	3.60	2.03
Bader charges
Li (e)	0.9	0.7	0.7
Nb (e)	1.6	1.9	2.4
O (e)	−0.7	−0.9	−1.0