Y₂O₃ [Ia-3] · SPODI @ FRM II

Fit result

Overall status	Success
time	0.04 s
iterations	3
reduced χ²	1.17
Rwp	1.33 %
Rwp, spodi	1.33 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	y2o3	cell		length_a	Å	10.6045	10.60446	0.00008
2	y2o3	atom_site	Y1	fract_x		-0.0323752	-0.03227	0.00013	0.3% ↑
3	y2o3	atom_site	O1	fract_x		0.390904	0.3906	0.0003	0.1% ↓
4	y2o3	atom_site	O1	fract_y		0.151641	0.1521	0.0003	0.3% ↑
5	y2o3	atom_site	O1	fract_z		0.380279	0.3801	0.0002
6	y2o3	atom_site_aniso	Y1	adp_11		0.00111	7.2×10⁻⁴	1.8×10⁻⁴	35.2% ↓
7	y2o3	atom_site_aniso	Y1	adp_22		0.00111	4.1×10⁻⁴	1.4×10⁻⁴	62.7% ↓
8	y2o3	atom_site_aniso	Y1	adp_33		0.00111	4.7×10⁻⁴	1.9×10⁻⁴	57.4% ↓
9	y2o3	atom_site_aniso	Y1	adp_23		0	-4.0×10⁻⁴	1.8×10⁻⁴
10	y2o3	atom_site_aniso	Y2	adp_11		0.00111	7.7×10⁻⁴	1.4×10⁻⁴	30.8% ↓
11	y2o3	atom_site_aniso	Y2	adp_12		0	-6×10⁻⁵	18×10⁻⁵
12	y2o3	atom_site_aniso	O1	adp_11		0.00111	7.3×10⁻⁴	1.4×10⁻⁴	34.4% ↓
13	y2o3	atom_site_aniso	O1	adp_22		0.00111	7.2×10⁻⁴	1.6×10⁻⁴	34.9% ↓
14	y2o3	atom_site_aniso	O1	adp_33		0.00111	3.0×10⁻⁴	1.1×10⁻⁴	73.3% ↓
15	y2o3	atom_site_aniso	O1	adp_12		0	-3×10⁻⁵	12×10⁻⁵
16	y2o3	atom_site_aniso	O1	adp_13		0	1×10⁻⁵	11×10⁻⁵
17	y2o3	atom_site_aniso	O1	adp_23		0	1×10⁻⁵	14×10⁻⁵
18	spodi	peak		broad_gauss_u	deg²	0.034104	0.035	0.003	3.7% ↑
19	spodi	peak		broad_gauss_v	deg²	-0.0741971	-0.064	0.005	13.9% ↑
20	spodi	peak		broad_gauss_w	deg²	0.13723	0.129	0.003	5.9% ↓
21	spodi	instrument		calib_twotheta_offset	deg	-0.0442785	-0.0442	0.0008	0.2% ↑
22	spodi	linked_structure	y2o3	scale		0.103338	0.0969	0.0005	6.2% ↓
23	spodi	background	1	intensity		9.96×10³	9.960×10³	0.050×10³	0.1% ↓
24	spodi	background	2	intensity		9.21×10³	9.226×10³	0.014×10³	0.1% ↑
25	spodi	background	3	intensity		7.91×10³	7.916×10³	0.009×10³	0.1% ↑
26	spodi	background	4	intensity		7.81×10³	7.841×10³	0.014×10³	0.4% ↑
27	spodi	background	5	intensity		7.67×10³	7.660×10³	0.016×10³	0.1% ↓
28	spodi	background	6	intensity		7.67×10³	7.688×10³	0.015×10³	0.2% ↑
29	spodi	background	7	intensity		7.37×10³	7.372×10³	0.008×10³
30	spodi	background	8	intensity		7.06×10³	7.052×10³	0.008×10³	0.1% ↓
31	spodi	background	9	intensity		6.88×10³	6.858×10³	0.012×10³	0.3% ↓
32	spodi	background	10	intensity		6.80×10³	6.777×10³	0.014×10³	0.3% ↓
33	spodi	background	11	intensity		6.66×10³	6.640×10³	0.013×10³	0.4% ↓
34	spodi	background	12	intensity		6.53×10³	6.500×10³	0.014×10³	0.4% ↓
35	spodi	background	13	intensity		6.40×10³	6.390×10³	0.018×10³	0.2% ↓
36	spodi	background	14	intensity		6.56×10³	6.510×10³	0.020×10³	0.8% ↓
37	spodi	background	15	intensity		6.43×10³	6.425×10³	0.016×10³	0.1% ↓
38	spodi	background	16	intensity		6.55×10³	6.516×10³	0.014×10³	0.5% ↓
39	spodi	background	17	intensity		6.29×10³	6.293×10³	0.014×10³
40	spodi	background	18	intensity		6.32×10³	6.270×10³	0.018×10³	0.8% ↓
41	spodi	background	19	intensity		6.39×10³	6.350×10³	0.016×10³	0.7% ↓
42	spodi	background	20	intensity		6.36×10³	6.332×10³	0.013×10³	0.5% ↓
43	spodi	background	21	intensity		6.62×10³	6.570×10³	0.020×10³	0.8% ↓

startthe value before the fit
valuethe fitted value
s.u.its standard uncertainty
changehow far the fit moved it, in % of the start: ↑ up, ↓ down