COMMAND FILE FOR FULLPROF
BAALF5- BETA R.T.
1 5 1 74 2 0 1 0 0 0 1 0 0 0 0 0 0
0 0 1 0 1 0 0 0 1 1 6 1 1 1 2 0 0
1.594500 1.594500 1.0000 90.0000 9.0000 0.0000 0.0000 80.00 0.0000
12 0.01 0.45 0.45 0.45 0.45 7.0000 0.0500 159.4500 0.000 0.000
7.00 85.00
8.00 68.00
9.00 63.00
10.00 52.00
11.00 50.00
12.00 48.00
14.00 46.25
16.00 43.31
18.00 40.99
20.00 39.24
22.00 37.98
24.00 37.18
26.00 36.77
28.00 36.72
30.00 36.96
32.00 37.48
34.00 38.22
36.00 39.14
38.00 40.23
40.00 41.43
42.00 42.74
44.00 44.11
46.00 45.53
48.00 46.97
50.00 48.42
52.00 49.85
54.00 51.26
56.00 52.63
58.00 53.95
60.00 55.20
62.00 56.39
64.00 57.50
66.00 58.53
68.00 59.48
70.00 60.34
72.00 61.12
74.00 61.81
76.00 62.42
78.00 62.94
80.00 63.39
82.00 63.77
84.00 64.07
86.00 64.32
88.00 64.50
90.00 64.64
92.00 64.74
94.00 64.81
96.00 64.85
98.00 64.88
100.00 64.89
102.00 64.91
104.00 64.94
106.00 64.99
108.00 65.06
110.00 65.16
112.00 65.31
114.00 65.51
116.00 65.76
118.00 66.08
120.00 66.46
122.00 66.92
124.00 67.45
126.00 68.05
128.00 68.74
130.00 69.51
132.00 70.36
134.00 71.29
136.00 72.29
138.00 73.36
140.00 74.50
142.00 75.70
144.00 76.94
146.00 78.22
148.00 79.52
0.01 8.00
147.30 180.00
65 !Number of refined parameters
0.0713 21.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
BAALF5 BETA R.T.
13 0 0 1.0 1.0 1.0 0 0 0 0 0 0.00 0 5 0
P 21/N <-- Space group symbol
Q1 F .23044 .51782 .11484 1.00000 1.00000 0 0 0
181.00 191.00 201.00 111.00 0.00
Q2 F .28059 .76684 .47718 1.00000 1.00000 0 0 0
211.00 221.00 231.00 121.00 0.00
Q3 F .42870 .59438 .35016 1.00000 1.00000 0 0 0
241.00 251.00 261.00 131.00 0.00
Q4 F .54252 .65697 .63512 1.00000 1.00000 0 0 0
271.00 281.00 291.00 141.00 0.00
Q5 F .26827 .54211 -.25941 1.00000 1.00000 0 0 0
301.00 311.00 321.00 151.00 0.00
Q6 F .50712 .61978 .01701 1.00000 1.00000 0 0 0
331.00 341.00 351.00 161.00 0.00
Q7 F .05361 .66878 .60446 1.00000 1.00000 0 0 0
361.00 371.00 381.00 171.00 0.00
Q8 F .20165 .69462 .19993 1.00000 1.00000 0 0 0
391.00 401.00 411.00 601.00 0.00
Q9 F -.05089 .61115 .29075 1.00000 1.00000 0 0 0
421.00 431.00 441.00 611.00 0.00
Q10 F .23273 .45020 .45634 1.00000 1.00000 0 0 0
451.00 461.00 471.00 571.00 0.00
Q11 F .02639 .38975 .03947 1.00000 1.00000 0 0 0
481.00 491.00 501.00 581.00 0.00
AL1 AL .25083 .60666 .18345 1.00000 1.00000 0 0 0
511.00 521.00 531.00 591.00 0.00
Q14 F .24110 .78258 .85553 1.00000 1.00000 0 0 0
541.00 551.00 561.00 651.00 0.00
0.10001 0.3874 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain
11.00000 101.00 0.00 0.00 0.00 0.00
0.07051-0.16566 0.18969 -0.0020 0.0000 0.0000 0.0000 0 U V W X Y Siz12
51.00 41.00 31.00 621.00 0.00 0.00 0.00
5.152260 19.569143 7.557544 90.000000 92.425583 90.000000 Cell params
61.00000 71.00000 81.00000 0.00000 91.00000 0.00000
1.00000 0.00000 0.12390 0.02725 0.00000 0.00000 O1 O2 A-symtry Params
0.00 0.00 631.00 641.00 0.00 0.00
SUMMARY OF THE REFINEMENT RESULT
*******************************************************
*** PROGRAM FULLPROF (Version 3.2 - Jan97-LLB JRC) ***
*******************************************************
Rietveld, Profile Matching & Integrated Intensity
Refinement of X-ray and/or Neutron Data
Date: 06/25/97 Time: 17:57:12.31
=> PCR file code: baalf51
=> DAT file code: baalf51
=> Title: BAALF5- BETA R.T.
==> CONDITIONS OF THIS RUN:
=> Global Refinement of neutron powder data
=> The 5th default profile function was selected
=> Data from D1A,D2B prepared by D1A(D2B)SUM
=> Wavelengths: 1.59450 1.59450
=> Base of peaks: 2.0*HW* 9.00
=> Cos(Monochromator angle)= 0.0000
=> Absorption correction (muR-eff): 0.0000
==> Angular range, step and number of points:
2Thmin: 7.0000 2Thmax: 159.4500 Step: 0.0500 No. of points: 3050
=> Crystal Structure Refinement for phase: 1
=> Scor: 3.4600
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 65
------------------------------------------------------------------------------
=> Phase No. 1 BAALF5 BETA R.T. P 21/N
------------------------------------------------------------------------------
=> No. of reflections: 1503
==> ATOM PARAMETERS:
Name x sx y sy z sz B sB occ. socc.
Q1 0.24162( 152) 0.51832( 34) 0.11988( 95) 1.219(130) 1.000( 0)
Q2 0.25585( 169) 0.77209( 43) 0.47487( 118) 1.753(163) 1.000( 0)
Q3 0.44153( 145) 0.60030( 41) 0.34875( 105) 0.938(121) 1.000( 0)
Q4 0.55942( 138) 0.66115( 38) 0.65084( 95) 0.995(120) 1.000( 0)
Q5 0.27541( 136) 0.53934( 36) -0.26048( 89) 0.868(122) 1.000( 0)
Q6 0.50727( 124) 0.61431( 40) 0.01333( 87) 0.814(126) 1.000( 0)
Q7 0.03973( 141) 0.65658( 41) 0.58599( 94) 0.992(133) 1.000( 0)
Q8 0.20660( 164) 0.69624( 37) 0.18540( 111) 1.259(130) 1.000( 0)
Q9 -0.05906( 139) 0.59559( 37) 0.28561( 95) 0.796(132) 1.000( 0)
Q10 0.23091( 140) 0.45182( 36) 0.44482( 96) 1.210(146) 1.000( 0)
Q11 -0.02519( 126) 0.38335( 40) 0.04250( 94) 0.556(105) 1.000( 0)
AL1 0.23192( 212) 0.60747( 53) 0.15029( 152) 0.151(140) 1.000( 0)
Q14 0.23304( 175) 0.78930( 37) 0.86000( 121) 1.432(140) 1.000( 0)
==> PROFILE PARAMETERS:
=> Cell parameters :
5.15246 0.00021
19.56992 0.00088
7.55730 0.00028
90.00000 0.00000
92.42425 0.00251
90.00000 0.00000
=> Overall scale factor : 0.094543330 0.000659004
=> ETA(p-V) or M(P-VII) : 0.03002 0.04829
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.06903 0.00521
-0.17360 0.01226
0.20036 0.00620
=> Preferred orientation: 1.00000 0.00000
0.00000 0.00000
=> Asymmetry parameters : 0.10765 0.01695
0.02054 0.00599
0.00000 0.00000
0.00000 0.00000
=> X and Y parameters : 0.00290 0.00072
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: 0.0729 0.0042
=> Cos( theta)-shift parameter : 0.0000 0.0000
=> Sin(2theta)-shift parameter : 0.0000 0.0000
==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS:
=> Cycle: 12 => MaxCycle: 12
=> N-P+C: 2720
=> Rp: 8.14 Rwp: 10.6 Rexp: 3.03 Chi2: 12.3 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 14.3 Rwp: 17.4 Rexp: 4.97 Chi2: 12.3
=> Deviance: 0.454E+04 Dev* : 1.667
=> DW-Stat.: 0.1681 DW-exp: 1.9300
=> N-sigma of the GoF: 416.710
==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:
=> N-P+C: 2720
=> Rp: 8.14 Rwp: 10.6 Rexp: 3.03 Chi2: 12.3 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 14.3 Rwp: 17.4 Rexp: 4.97 Chi2: 12.3
=> Deviance: 0.454E+04 Dev* : 1.667
=> DW-Stat.: 0.1681 DW-exp: 1.9300
=> N-sigma of the GoF: 416.710
=> Phase: 1
=> Bragg R-factor: 11.1 Vol: 761.345 Fract(%): 0.00
=> Rf-factor= 5.55 ATZ: 0.000 Brindley: 1.0000