Data for cell confirmation by FULLPROF, step 2
Na/COO
0 5 1 15 2 0 1 1 0 0 1 0 0 0 0 0 0
0 0 1 0 1 0 0 0 1 1 0 1 0 0 2 0 0
1.540560 1.544390 0.5000 90.0000 9.0000 0.7995 0.0000 80.00 0.0000
20 0.01 0.40 0.40 0.40 0.20 10.00 0.02 130.00 0.000 0.000
10.40 2746.58
11.40 2372.05
12.98 1955.90
14.56 1706.21
15.56 1622.98
18.14 1464.84
20.14 1364.97
21.12 1332.06
28.08 1404.55
35.04 1794.20
40.60 1893.88
48.14 1830.45
59.48 1540.48
67.82 1231.80
116.68 1065.34
1.00 10.00
130.00 170.00
11 !Number of refined parameters
-0.0760 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
Na/COO
0 0 0 1.0 0.0 0.0 2 0 0 0 0 0.00 0 5 0
P 2/M <-- Space group symbol
0.10000E-01 0.4000 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
0.00000 21.00 0.00 0.00 0.00 0.00
0.03500 0.02000 0.02500 0.0000 0.0000 0.0000 0.0000 0 U V W X Y Siz12
51.00 41.00 31.00 0.00 0.00 0.00 0.00
10.422929 5.255810 3.482510 90.000000 93.089134 90.000000 Cell params
81.00000 91.00000 101.00000 0.00000 111.00000 0.00000
1.00000 0.00000 0.04000 0.05000 0.00000 0.00000 O1 O2 A-symtry Params
0.00 0.00 61.00 71.00 0.00 0.00
Results
*******************************************************
*** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) ***
*******************************************************
Rietveld, Profile Matching & Integrated Intensity
Refinement of X-ray and/or Neutron Data
Date: 02/10/97 Time: 14:04:41.07
=> PCR file code: naoxa0
=> DAT file code: naoxa0
=> Title: Na/COO
==> CONDITIONS OF THIS RUN:
=> Global Refinement of X-ray powder diffraction data
Bragg-Brentano or Debye-Scherrer geometry
=> The 5th default profile function was selected
=> Data supplied in free format
=> Wavelengths: 1.54056 1.54439
=> Base of peaks: 2.0*HW* 9.00
=> Cos(Monochromator angle)= 0.7995
=> Absorption correction (muR-eff): 0.0000
==> Angular range, step and number of points:
2Thmin: 10.0000 2Thmax: 130.0000 Step: 0.0200 No. of points: 6001
=> Pattern Matching (fixed scale) for phase: 1
=> Scor: 3.5305
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 11
------------------------------------------------------------------------------
=> Phase No. 1 Na/COO P 2/M
------------------------------------------------------------------------------
=> No. of reflections: 729
==> PROFILE PARAMETERS:
=> Cell parameters :
10.42180 0.00018
5.25704 0.00008
3.48356 0.00007
90.00000 0.00000
93.09650 0.00098
90.00000 0.00000
=> Overall scale factor : 0.010000000 0.000000000
=> ETA(p-V) or M(P-VII) : 0.33686 0.00293
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.01735 0.00255
0.02924 0.00272
0.02184 0.00064
=> Preferred orientation: 1.00000 0.00000
0.00000 0.00000
=> Asymmetry parameters : 0.07615 0.00509
0.06018 0.00088
0.00000 0.00000
0.00000 0.00000
=> X and Y parameters : 0.00000 0.00000
0.00000 0.00000
=> Strain parameters : 0.00000 0.00000
0.00000 0.00000
0.00000 0.00000
=> Size parameters : 0.00000 0.00000
0.00000 0.00000
==> GLOBAL PARAMETERS:
=> Zero-point: -0.0857 0.0013
=> Cos( theta)-shift parameter : 0.0000 0.0000
=> Sin(2theta)-shift parameter : 0.0000 0.0000
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:
=> N-P+C: 5621
=> Rp: 4.47 Rwp: 6.08 Rexp: 1.50 Chi2: 16.4 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 6.42 Rwp: 8.01 Rexp: 1.98 Chi2: 16.4
=> Deviance: 0.962E+05 Dev* : 17.11
=> DW-Stat.: 0.2156 DW-exp: 1.9212
=> N-sigma of the GoF: 817.616
=> Phase: 1
=> Bragg R-factor: 2.16 Vol: 190.578 Fract(%): 0.00
=> Rf-factor= 1.32 ATZ: 0.000 Brindley: 1.0000
The 120 first reflexions extracted
by using the Le Bail method in P2/m
=> Phase no.: 1 Phase name Na/COO
No. Code H K L Mult Hw ETA/M 2theta Icalc Iobs Sigma
1 1 0 1 0 2 0.163 0.337 16.851 319.4 324.0 18.818
2 1 2 0 0 2 0.163 0.337 17.026 5235.8 5301.1 80.195
3 1 1 1 0 4 0.165 0.337 18.897 1321.0 1337.4 53.610
4 1 2 1 0 4 0.170 0.337 24.044 1203.2 1218.4 55.425
5 1 0 0 1 2 0.172 0.337 25.587 2361.0 2397.6 55.576
6 1 3 0 0 2 0.172 0.337 25.660 739.1 741.2 17.054
7 1 1 0 -1 2 0.173 0.337 26.554 10.2 10.3 7.957
8 1 1 0 1 2 0.174 0.337 27.448 101.8 104.7 36.059
9 1 2 0 -1 2 0.176 0.337 30.097 3775.4 3822.0 73.479
10 1 0 1 1 4 0.177 0.337 30.797 5289.7 5336.1 55.819
11 1 3 1 0 4 0.177 0.337 30.858 7290.6 7408.4 66.859
12 1 1 1 -1 4 0.178 0.337 31.617 31745.0 32297.1 168.697
13 1 2 0 1 2 0.178 0.337 31.678 13102.0 13111.5 64.635
14 1 1 1 1 4 0.179 0.337 32.383 3078.2 3115.9 57.151
15 1 0 2 0 2 0.180 0.337 34.081 1670.2 1692.5 42.406
16 1 4 0 0 2 0.181 0.337 34.444 16173.3 16385.8 136.835
17 1 2 1 -1 4 0.181 0.337 34.690 3367.6 3394.3 49.009
18 1 1 2 0 4 0.182 0.337 35.186 1.0 0.9 0.154
19 1 3 0 -1 2 0.182 0.337 35.518 0.1 0.1 0.035
20 1 2 1 1 4 0.183 0.337 36.091 2791.8 2828.8 67.808
21 1 3 0 1 2 0.184 0.337 37.563 23.4 23.7 6.555
22 1 2 2 0 4 0.185 0.337 38.333 1622.9 1654.0 38.132
23 1 4 1 0 4 0.185 0.337 38.580 15111.6 15290.4 139.761
24 1 3 1 -1 4 0.186 0.337 39.556 291.3 294.7 25.029
25 1 3 1 1 4 0.188 0.337 41.431 7477.6 7577.6 109.054
26 1 4 0 -1 2 0.189 0.337 42.203 2889.7 2926.1 67.180
27 1 0 2 1 4 0.190 0.337 43.099 22.8 22.2 4.622
28 1 3 2 0 4 0.190 0.337 43.145 73.9 75.8 13.609
29 1 5 0 0 2 0.191 0.337 43.443 9.9 9.9 2.766
30 1 1 2 -1 4 0.191 0.337 43.717 406.9 412.0 29.341
31 1 1 2 1 4 0.192 0.337 44.301 6586.9 6678.1 97.348
32 1 4 0 1 2 0.192 0.337 44.566 2838.7 2862.8 52.377
33 1 4 1 -1 4 0.193 0.337 45.746 407.2 412.9 28.823
34 1 2 2 -1 4 0.194 0.337 46.098 2766.4 2800.6 65.638
35 1 5 1 0 4 0.195 0.337 46.912 36.5 37.0 4.054
36 1 2 2 1 4 0.195 0.337 47.214 5412.4 5482.8 96.430
37 1 4 1 1 4 0.196 0.337 47.971 75.1 75.9 16.602
38 1 4 2 0 4 0.198 0.337 49.237 1425.3 1443.5 56.431
39 1 5 0 -1 2 0.198 0.337 49.782 43.7 44.2 4.114
40 1 3 2 -1 4 0.199 0.337 50.045 4863.4 4926.0 92.462
41 1 3 2 1 4 0.201 0.337 51.616 3159.8 3200.8 77.835
42 1 0 3 0 2 0.201 0.337 52.153 21.9 22.7 3.620
43 1 5 0 1 2 0.202 0.337 52.390 130.8 133.1 8.557
44 1 0 0 2 2 0.202 0.337 52.576 2371.9 2411.6 58.482
45 1 6 0 0 2 0.202 0.337 52.733 893.7 897.3 18.587
46 1 1 0 -2 2 0.202 0.337 52.855 688.2 682.4 13.122
47 1 5 1 -1 4 0.202 0.337 52.932 1485.8 1507.1 28.059
48 1 1 3 0 4 0.202 0.337 52.944 1572.9 1601.2 29.990
49 1 1 0 2 2 0.203 0.337 53.866 75.6 76.3 15.387
50 1 2 0 -2 2 0.204 0.337 54.687 2079.2 2107.5 62.211
51 1 2 3 0 4 0.205 0.337 55.269 5636.3 5735.7 82.034
52 1 4 2 -1 4 0.205 0.337 55.318 2575.5 2579.5 33.512
53 1 5 1 1 4 0.205 0.337 55.435 1038.5 1045.8 15.374
54 1 0 1 2 4 0.206 0.337 55.613 651.7 666.2 15.018
55 1 6 1 0 4 0.206 0.337 55.765 1901.8 1926.5 44.402
56 1 1 1 -2 4 0.206 0.337 55.882 388.1 381.7 10.593
57 1 5 2 0 4 0.207 0.337 56.337 88.2 91.0 9.725
58 1 2 0 2 2 0.207 0.337 56.652 1966.3 1995.8 59.094
59 1 1 1 2 4 0.207 0.337 56.857 591.2 591.2 20.545
60 1 4 2 1 4 0.208 0.337 57.269 183.8 186.3 21.832
No. Code H K L Mult Hw ETA/M 2theta Icalc Iobs Sigma
61 1 2 1 -2 4 0.208 0.337 57.649 204.0 206.7 25.261
62 1 3 0 -2 2 0.209 0.337 57.971 91.5 91.5 10.137
63 1 6 0 -1 2 0.209 0.337 58.082 278.4 282.9 24.977
64 1 0 3 1 4 0.210 0.337 58.970 856.5 860.3 31.792
65 1 3 3 0 4 0.210 0.337 59.007 1101.6 1123.6 36.778
66 1 1 3 -1 4 0.211 0.337 59.465 372.5 378.8 25.314
67 1 2 1 2 4 0.211 0.337 59.550 213.3 213.4 13.928
68 1 1 3 1 4 0.211 0.337 59.935 11.2 11.6 5.454
69 1 3 0 2 2 0.213 0.337 60.801 106.9 107.7 6.749
70 1 3 1 -2 4 0.213 0.337 60.830 221.0 222.2 11.461
71 1 6 0 1 2 0.213 0.337 60.908 662.9 672.8 24.334
72 1 6 1 -1 4 0.213 0.337 60.937 848.6 861.9 29.556
73 1 2 3 -1 4 0.213 0.337 61.397 404.3 408.8 30.443
74 1 5 2 -1 4 0.214 0.337 61.709 490.1 495.6 32.118
75 1 2 3 1 4 0.215 0.337 62.318 63.7 66.0 13.756
76 1 7 0 0 2 0.215 0.337 62.414 34.9 34.0 4.667
77 1 4 0 -2 2 0.215 0.337 62.566 427.4 433.0 33.381
78 1 3 1 2 4 0.216 0.337 63.582 545.4 555.7 35.464
79 1 6 1 1 4 0.217 0.337 63.687 336.1 336.9 17.007
80 1 5 2 1 4 0.217 0.337 63.990 590.2 601.7 24.015
81 1 4 3 0 4 0.217 0.337 64.009 447.8 452.2 17.758
82 1 0 2 2 4 0.217 0.337 64.154 221.3 217.5 8.294
83 1 6 2 0 4 0.218 0.337 64.292 641.7 657.5 25.982
84 1 1 2 -2 4 0.218 0.337 64.400 211.8 209.4 9.777
85 1 3 3 -1 4 0.218 0.337 64.692 392.9 397.8 26.451
86 1 7 1 0 4 0.219 0.337 65.156 1091.9 1110.4 41.379
87 1 1 2 2 4 0.219 0.337 65.297 608.7 612.5 18.300
88 1 4 1 -2 4 0.219 0.337 65.305 624.7 630.9 18.921
89 1 3 3 1 4 0.220 0.337 66.031 748.8 758.9 27.230
90 1 2 2 -2 4 0.220 0.337 66.028 792.0 803.5 29.114
91 1 4 0 2 2 0.220 0.337 66.168 656.1 662.6 22.603
92 1 7 0 -1 2 0.222 0.337 67.058 18.2 18.3 13.110
93 1 2 2 2 4 0.223 0.337 67.792 26.7 27.0 22.538
94 1 5 0 -2 2 0.223 0.337 68.334 19.8 20.0 21.368
95 1 4 1 2 4 0.224 0.337 68.831 82.0 83.4 26.044
96 1 3 2 -2 4 0.224 0.337 68.986 15.4 15.3 3.585
97 1 6 2 -1 4 0.225 0.337 69.087 19.6 19.2 3.633
98 1 4 3 -1 4 0.225 0.337 69.248 245.1 248.7 29.987
99 1 7 1 -1 4 0.226 0.337 69.704 264.3 267.3 32.685
100 1 7 0 1 2 0.226 0.337 70.109 3.8 3.8 3.272
101 1 5 3 0 4 0.226 0.337 70.146 4.5 4.7 4.657
102 1 5 1 -2 4 0.228 0.337 70.958 83.7 85.0 19.524
103 1 4 3 1 4 0.228 0.337 70.974 73.0 73.7 15.978
104 1 3 2 2 4 0.229 0.337 71.573 104.3 105.3 16.209
105 1 6 2 1 4 0.229 0.337 71.672 221.0 225.5 23.011
106 1 0 4 0 2 0.229 0.337 71.761 70.8 70.1 7.225
107 1 1 4 0 4 0.230 0.337 72.421 816.9 827.2 53.085
108 1 8 0 0 2 0.230 0.337 72.619 1.6 1.4 0.133
109 1 5 0 2 2 0.230 0.337 72.641 0.7 0.6 0.064
110 1 7 1 1 4 0.230 0.337 72.705 0.1 0.0 0.008
111 1 7 2 0 4 0.231 0.337 73.062 9.1 9.3 3.835
112 1 4 2 -2 4 0.231 0.337 73.204 108.8 110.1 27.141
113 1 2 4 0 4 0.233 0.337 74.386 420.3 425.5 47.039
114 1 5 3 -1 4 0.234 0.337 74.974 75.2 77.7 12.146
115 1 8 1 0 4 0.234 0.337 75.180 317.6 322.0 19.100
116 1 6 0 -2 2 0.234 0.337 75.182 310.3 314.3 18.562
117 1 5 1 2 4 0.234 0.337 75.201 257.9 259.2 14.981
118 1 4 2 2 4 0.237 0.337 76.567 208.7 212.1 30.664
119 1 8 0 -1 2 0.237 0.337 76.763 241.7 244.0 22.912
120 1 5 3 1 4 0.238 0.337 77.065 97.2 98.0 8.602