RIETICA PERICLASE

**** MULTI-RIETVELD ANALYSIS PROGRAM LH-RIET 7.200

periclase
NUMBER OF PHASES =
1
NUMBER OF HISTOGRAMS =
1
NUMBER OF PARAMETER LIMITS =
0
NUMBER OF BOND RESTRAINTS =
0
*** HISTOGRAM 1 ***
FOR X-RAY DATA
NEWTON-RAPHSON ALGORITHM
BACKGROUND TO BE REFINED (MAX 6 PARAMETERS)
- POLYNOMIAL BACKGROUND
THE PSEDUO-VOIGT PROFILE FUNCTION WAS SELECTED
- USING THE HOWARD, SUM OF 5 PEAKS, ASYMMETRY
WAVELENGTHS = 1.54051 1.54433
ALPHA2:ALPHA1 RATIO =
0.5000
BASE OF PEAK = 2.0*HW*
7.00
MONOCHROMATOR CORRECTION = 1.0000
ABSORPTION CORRECTION FOR CYLINDER SAMPLE
USING ALGORITHM OF SABINE(1996)/DWIGGINS(1972) WITH mu =
0.0000
NO ILLUMINATION CORRECTION
PREFERRED ORIENTATION USING MARCH MODEL - NO SUMMING OF EQUIVALENTS
HISTOGRAM WEIGHTING = 1.0000
NO OTHER GEOMETRY CORRECTIONS APPLIED
OUTPUT STRUCTURE FACTORS
OUTPUT CORRELATION MATRIX
GENERATE NEW INPUT FILE
NUMBER OF CYCLES =
1
RELAXATION FACTORS:
FOR COORDINATES, ISOTROPIC B, SITE OCCUPANCY = 0.90
FOR ANISOTROPIC TEMPERATURE FACTORS = 0.90
FOR SCALE, ZERO, B OVERALL, UNIT CELL, PREFERRED ORIENTATION BACKGROUND =
FOR PEAK WIDTH, ASYMMETRY, SHAPE PARAMETERS = 0.90

0.90

EPS-VALUE = 0.100
NUMBER OF PARAMETERS VARIED =

GLOBAL PARAMETERS AND CODEWORDS:

ZEROPOINT( 1) =
0.00
0.00
HISTOGRAM READ IN AS CPI FORMAT
HISTOGRAM 1 FROM
10.000000 TO

80.000000 IN STEPS OF

0.020000 DEGREES

BACKGROUND PARAMETERS AND CODEWORDS( 1)

9561.240234 -496.369995
9.460290
-0.059532
0.000000************
11.000000
21.000000
31.000000
41.000000
0.000000
51.000000
****** PHASE 1 *******
periclase #1000053
PHASE IS CALCULATED USING STRUCTURAL INPUT
NUMBER OF FORMULA PER UNIT CELL =
4
NUMBER OF ATOMS =
2
PREFERRED ORIENTATION VECTOR( 1) =
0.0000
THE SPACE GROUP IS F M 3 M
***INITIAL PARAMETERS***
ATOM NTYP
MG

MG

X
B11
0.00000
0.00000
0.00005
0.00000

Y
B22
0.00000
0.00000
0.00005
0.00000

***** PHASE INFORMATION *****

OVERALL SCALE FACTOR =0.100000E-01
OVERALL TEMP. FACTOR =
0.00000
DIRECT CELL PARAMETERS =
4.2219
4.2219
*** HISTOGRAM

1 ***

0.0000

Z
B33
0.00000
0.00000
0.00005
0.00000

4.2219

1.0000

B
B12
0.60000
0.00000
0.60000
0.00000

90.0000

N
B13
0.02083
0.00000
0.16667
0.00000

90.0000

B23
0.00000
0.00000

90.0000

HISTOGRAM SCALE FACTOR = 1.00000

0.00
PREFERRED ORIENTATION PARAMETER =
1.0000
ABSORPTION R =
0.0000
ASYMMETRY PARAMETERS = 0.020000 0.000000
GAUSSIAN HALF-WIDTH PARAMETERS =
0.0950
-0.0050
ANISOTROPIC PARAMETER =
0.000000
PSEUDO-VOIGT PEAK SHAPE =
1.9408 + 0.00000 * TWOTH + 0.000000 * TWOTHSQ
EXTINCTION PARAMETER =
0.000000
The Laue symmetry is: M3M
***CODING OF VARIABLES***
ATOM
MG
O

X
B11
0.00
0.00
0.00
0.00

Y
B22
0.00
0.00
0.00
0.00

Z
B33
0.00
0.00
0.00
0.00

B
B12
0.00
0.00
0.00
0.00

***** PHASE INFORMATION CODEWORDS *****

OVERALL SCALE FACTOR =
0.00
OVERALL TEMP. FACTOR =
0.00
CELL CONSTANTS =
71.00
71.00
71.00
0.00
0.00
*** HISTROGRAM 1 CODEWORDS ***
PREFERRED ORIENTATION PARAMETER =
0.00
ABSORPTION R/Po PARAMETER =
0.00
ASYMMETRY PARAMETERS =
91.00
0.00
GAUSSIAN COMPONENT =
61.00
0.00
0.00
ANISOTROPIC =
0.00
LORENZTIAN COMPONENTS =
81.00
0.00
EXTINCTION =
0.00

0.0200

N
B13
0.00
0.00
0.00
0.00

B23
0.00
0.00

0.00

0.00

FORMFACTORS FOR HISTOGRAM

FOR MG
DFP= 0.171900 DFPP= 0.177100
COEFFICIENTS=
5.420400 2.827500 2.173500 79.261101

1.226900

0.380800

2.307300

7.193700

0.858400

FOR O
DFP= 0.049200 DFPP= 0.032200
COEFFICIENTS=
3.048500 13.277100 2.286800 5.701100 1.546300 0.323900 0.867000 32.908901 0.250800
LAUE SYMMETRY M3M
WILL BE USED TO GENERATE INDICES
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++
CYCLE NUMBER=

PHASE 1: periclase #1000053

NEW PARAMETERS, SHIFTS, AND STANDARD DEVIATIONS=
ATOM
X
DX
SX
Y
DY
SY
SN
MG
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.0000 0.0000
O
0.00005 0.00000 0.00000 0.00005 0.00000 0.00000
0.0000 0.0000
ATOM
B11
DB11
SB11
B22
DB22
B12
DB12
SB12
B13
DB13
MG
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
O
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000

DZ

SZ

DB

SB

0.00000 0.00000 0.00000

0.6000 0.0000 0.0000

0.0208

0.00005 0.00000 0.00000

0.6000 0.0000 0.0000

0.1667

SB22
SB13
0.000000
0.000000
0.000000
0.000000

+----------------------------------------------------+
|
Phase: 1
|
+----------------------------------------------------+
PHASE SCALE FACTOR
= 0.100000E-01
0.000000
0.000000
OVERALL TEMP. FACTOR =
0.000000 0.000000 0.000000
CELL PARAMETERS
=
4.222899
0.000999
0.001331
4.222899
0.000999
0.001331
4.222899
0.000999
0.001331
90.000008
0.000008
0.000000
90.000008
0.000008
0.000000
90.000008
0.000008
0.000000
RECIPROCAL CELL
= 0.237
0.237
0.237 90.000 90.000

B33
B23
0.000000
0.000000
0.000000
0.000000

90.000

DB33
DB23
0.000000
0.000000
0.000000
0.000000

SB33
SB23
0.000000
0.000000
0.000000
0.000000

DN

CELL VOLUME
=
75.306458
0.041110
SCALE * VOLUME
=
0.753065
0.000411
MOLECULAR WEIGHT
=
609.235
DENSITY
=
13.428
ABSOLUTE PHASE VALUES:
INC = NEUTRONS ON SAMPLE/CM^2 ( in cm^-2)
MASS = MASS OF PHASE IN BEAM (in g)
ls/R = RATIO OF DETECTOR HEIGHT TO SAMPLE-DETECTOR
Then:
INC*MASS*ls/R = 261752.
+----------------------------------------------------+
|
Histogram: 1
|
+----------------------------------------------------+
SCALE FACTOR
= 1.0000
0.00000
0.00000
ZEROPOINT
=
0.00000
0.00000
0.00000
BACKGROUND PARAMETER B
BACKGROUND PARAMETER B
BACKGROUND PARAMETER B
BACKGROUND PARAMETER B
BACKGROUND PARAMETER B
PREFERRED ORIENTATION
ABSORPTION R
ASYMMETRY PARAMETERS

0
1
2
3
5

=
=
=
=
=
=
=
=

9742.17
180.932
1480.16
-506.925
-10.5548
72.7733
9.70110
0.240807
1.38914
-0.613680E-01 -0.183596E-02
0.892300E-02
-59228.7
-1028.27
9818.07
1.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.04888
0.02888
0.02881
0.00000
0.00000
0.00000
HALFWIDTH PARAMETERS U
=
0.278500
0.183500
0.018791
V
=
-0.005000
0.000000
0.000000
W
=
0.020000
0.000000
0.000000
ANISOTROPIC GAUSSIAN BROADENING =
0.000000
0.000000
0.000000
PEAK SHAPE PARAMETER Gam0
=
1.716885 -0.223915 0.046657
PEAK SHAPE PARAMETER Gam1
=
0.000000 0.000000 0.000000
PEAK SHAPE PARAMETER Gam2
=
0.000000 0.000000 0.000000
EXTINCTION PARAMETER
=
0.000000 0.000000 0.000000

+------------------------------------------------------------------------+
| Hist |
Rp
|
Rwp |
Rexp |Durbin Unwght| Durbin Wght |
N-P |
+------------------------------------------------------------------------+
|
1 |1212.68 |3591.14 | 10.29 |
0.008 |
0.009 | 3491 |
+------------------------------------------------------------------------+
| SUMYDIF | SUMYOBS | SUMYCALC | SUMWYOBSSQ |
GOF
| CONDITION |
+------------------------------------------------------------------------+
| 0.3999E+07| 0.3297E+06| 0.3221E+07| 0.3297E+06| 0.1218E+06| 0.9946E+18 |
+------------------------------------------------------------------------+
CORRELATION MATRIX=
1
2
3
4
5
6
7
8
9
1
100
-98
97
-93
-98
5
0
0
0
2
-98
100
-98
97
96
-5
0
1
0
3
97
-98
100
-98
-92
6
0
-1
0
4
-93
97
-98
100
89
-5
0
2
0
5
-98
96
-92
89
100
-4
0
1
0
6
5
-5
6
-5
-4
100
-19
-79
-21
7
0
0
0
0
0
-19
100
11
95
8
0
1
-1
2
1
-79
11
100
13
9
0
0
0
0
0
-21
95
13
100
AVERAGE INTENSITY DIFFERENCE FOR PATTERN,
GIVEN FOR BLOCKS OF 20 OBSERVATIONS.
1 299.9
2 210.1
3 135.1
4
72.8
5
19.2
-99.9
11 -99.9 12 -99.9 13 -99.9 14 -99.9 15 -99.9
-99.9
21 -96.2 22 -81.0 23 -64.2 24 -48.1 25 -31.9
60.6
31
78.3 32
97.3 33 115.6 34 133.8 35 151.3
237.6
41 253.6 42 266.8 43 283.4 44 299.5 45 310.9
371.8
51 382.0 52 392.0 53 399.9 54 408.9 55 417.3
445.8

-25.4

-60.6

-90.5

-99.9

10

16

-99.9

17

-99.9

18

-99.9

19

-99.9

20

26

-14.0

27

3.8

28

23.0

29

40.3

30

36

169.9

37

187.3

38

202.9

39

221.5

40

46

326.2

47

337.5

48

349.2

49

359.6

50

56

424.7

57

430.6

58

437.5

59

442.2

60

-99.9
-99.9
347.8
237.4
132.4
48.7
-99.9
11.2
94.7
-99.9
205.5
NO.

61

452.5

62

456.5

63

461.3

64

465.1

65

-99.9

66

-99.9

67

-99.9

68

-99.9

69

-99.9

70

71

133.7

72

459.6

73

459.6

74

454.2

75

450.6

76

455.1

77

452.3

78

456.9

79

376.9

80

81

-99.9

82

-99.9

83

-99.9

84

-99.9

85

-99.9

86

198.9

87

388.2

88

371.0

89

359.1

90

91

332.5

92

323.4

93

312.1

94

300.5

95

291.4

96

280.7

97

268.6

98

258.8

99

248.8 100

101

225.3 102

216.1 103

205.0 104

193.9 105

184.6 106

173.9 107

163.6 108

151.0 109

142.2 110

111

123.3 112

116.2 113

106.4 114

96.4 115

86.8 116

79.8 117

70.5 118

63.6 119

58.5 120

121

42.0 122

39.2 123

33.9 124

27.2 125

28.6 126

27.3 127

-99.9 128

-99.9 129

-99.9 130

131

-99.9 132

-99.9 133

-99.9 134

-99.9 135

-99.9 136

7.2 137

5.2 138

6.1 139

7.1 140

141

15.0 142

18.5 143

26.5 144

31.7 145

40.9 146

51.1 147

58.2 148

68.8 149

81.8 150

151

108.6 152

124.7 153

140.7 154

156.3 155

176.0 156

196.2 157

143.5 158

-59.0 159

-99.9 160

161

-99.9 162

-99.9 163

-99.9 164

-99.9 165

-39.3 166

215.7 167

418.2 168

442.6 169

410.1 170

171
CODE

-99.9 172 -99.9 173

95.3 174 540.6 175 703.6 176
H
K
L
HW
SHAPE
POSN
ICALC
COBS

1
1
2
2
3
1
4
2
5
1
6
2
7
1
8
2
9
1
10
2
DERIVED BRAGG

1
1
1
1
1
1
0
0
2
0
0
2
0
2
2
0
2
2
1
1
3
1
1
3
2
2
2
2
2
2
R-FACTOR=

0.170
1.941
0.170
1.941
0.181
1.941
0.181
1.941
0.227
1.941
0.227
1.941
0.267
1.941
0.267
1.941
0.281
1.941
0.282
1.941
1166.56

36.842
36.937
42.801
42.912
62.132
62.303
74.471
74.687
78.396
78.628

1508716.
750111.
666704.
331413.
304059.
151108.
289181.
143823.
79094.
39357.

682.2
DIFF

8554.-1500161.9
4540. -745571.6
97953. -568750.6
44619. -286793.8
68158. -235900.7
33045. -118063.1
14526. -274655.7
7491. -136332.5
37069. -42025.1
20671. -18686.4

ESD
83.1
62.7
310.2
145.8
226.5
114.2
380.0
252.1
687.1
468.6