ITO ( J.W.Visser, CCP14 IUCr) .
ITO
":/JCPDS/ITO/" :
ito.exe ,
"ito.inp" - , .LIN - .
"itout.lst" - ( ).
p p p "ito.inp" ITO. ( , = b = 4.9134 Å, = 5.4052 Å; P3221, 154).
: 30-40, 20 , , 40 , 2. , , 0.02 2J.
:
Quartz, PDF = 46-1045
11 1.5406
20.85900 26.64000 36.54700 39.46700 40.29200 42.45300 45.79600 50.14100
50.62100 54.87500 55.32600 57.23400 59.96100 64.03500 65.78800 67.74500
68.14400 68.31500 73.46600 75.66200 77.67300 79.88400 80.04500 81.17000
END
:
= Quartz, PDF = 46-1045
11 itout.lst,
1.5406 .
2 ( d): 20.859.......... ... ( ).
itout.lst. itout.lst , , 4 2 4- . , , , FN (Figure-of-Merit), 15, . , , , , .
:
NOT ALL POSSIBLE COMBINATIONS OF CENTERING AND
HIGHER SYMMETRIES ARE THOROUGHLY TESTED, SO THAT NOT ALL
NEW LATTICES WILL BE PERFECT. USE YOUR OWN JUDGEMENT.
, .
1 - THE 4 MOST PROBABLE SOLUTIONS
4 , 20-
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LINES FIGURE BRAVAIS
Q(A) Q(B) Q(C) Q(D) Q(E) Q(F) INDEXED OF MERIT LATTICE
ZEROSHIFT
342.27 138.07 414.21 0.00 0.00 0.00 20. 863.0 A 0.00
342.27 138.07 414.21 0.00 0.00 0.00 20. 438.3 A 0.00
342.27 138.07 414.21 0.00 0.00 0.00 20. 432.5 A 0.00
342.27 138.07 414.21 0.00 0.00 0.00 20. 431.8 A 0.00
6 , 20 20- , (FIGURE OF MERIT), - .
2 - THE DIRECT CONSTANTS OF THESE LATTICES
A B C ALFA BETA GAMMA VOLUME
5.405 8.510 4.913 90.000 90.000 90.000 226.02
5.405 8.510 4.913 90.000 90.000 90.000 226.02
5.405 8.510 4.913 90.000 90.000 90.000 226.02
5.405 8.510 4.913 90.000 90.000 90.000 226.02
6 , .
4 .
THE LATTICE WITH THE RECIPROCAL LATTICE CONSTANTS
342.53 138.18 414.55.00.00.00
IS PROBABLY HEXAGONAL WITH THE RECIPROCAL CONSTANTS
552.7 342.5
AND THE DIRECT CONSTANTS A= 4.91 C= 5.40
THE SYMMETRICAL LATTICE WITH THE CONSTANTS
552.753 342.462 CAN INDEX 35 FROM THE 35 LINES
ZEROSHIFT=.000 VOLUME= 112.88
: =4.91, =5.40 (VOLUME=112.88). , .
Quartz, PDF = 46-1045
----------------------------------------------------
INDEXED ON HIGH-SYMMETRY LATTICE
THE SYMMETRICAL LATTICE WITH THE CONSTANTS
552.753 342.462 CAN INDEX 35 FROM THE 35 LINES
ZEROSHIFT=.000 VOLUME= 112.88
LIST OF ALL OBSERVED AND CALCULATED LINES UP TO THE 35.
IF THE TWOTHETAS DIFFER MORE THAN.060 DEGREES,
A BLANK LINE IS INSERTED.
(observed) 35 ; 2J 0.06
TWOTHETA D H K L Q
16.38 5.404 0 0 1 342.5
20.86 4.254 *OBSERVED 552.7
20.86 4.253 0 1 0 552.8
26.64 3.342 0 1 1 895.2
26.64 3.342 *OBSERVED 895.2
33.12 2.702 0 0 2 1369.8
36.55 2.456 *OBSERVED 1658.2
36.55 2.456 1 1 0 1658.3
39.46 2.281 0 1 2 1922.6
39.47 2.280 *OBSERVED 1922.8
40.29 2.236 *OBSERVED 2000.7
40.29 2.236 1 1 1 2000.7
42.45 2.127 *OBSERVED 2210.9
42.45 2.127 0 2 0 2211.0
45.80 1.979 *OBSERVED 2553.4
45.80 1.979 0 2 1 2553.5
50.14 1.817 1 1 2 3028.1
50.14 1.817 *OBSERVED 3028.3
50.62 1.801 0 0 3 3082.2
50.62 1.801 *OBSERVED 3082.8
54.87 1.671 0 2 2 3580.9
54.87 1.671 *OBSERVED 3581.0
55.32 1.659 0 1 3 3634.9
55.33 1.659 *OBSERVED 3635.5
57.23 1.608 *OBSERVED 3869.0
57.24 1.608 1 2 0 3869.3
59.96 1.541 *OBSERVED 4211.6
59.96 1.541 1 2 1 4211.7
64.03 1.452 1 1 3 4740.4
64.04 1.452 *OBSERVED 4740.9
65.79 1.418 *OBSERVED 4974.6
65.79 1.418 0 3 0 4974.8
67.74 1.382 1 2 2 5239.1
67.75 1.382 *OBSERVED 5239.3
68.14 1.374 0 2 3 5293.2
68.14 1.374 *OBSERVED 5293.7
68.32 1.371 *OBSERVED 5317.1
68.32 1.371 0 3 1 5317.2
69.50 1.351 0 0 4 5479.4
73.46 1.288 0 1 4 6032.1
73.47 1.287 *OBSERVED 6033.2
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75.66 1.255 0 3 2 6344.6
75.66 1.255 *OBSERVED 6344.7
77.67 1.228 *OBSERVED 6632.7
77.68 1.228 2 2 0 6633.0
79.88 1.199 1 2 3 6951.4
79.88 1.199 *OBSERVED 6951.9
80.04 1.197 *OBSERVED 6975.3
80.05 1.197 2 2 1 6975.5
81.16 1.184 1 1 4 7137.6
81.17 1.184 *OBSERVED 7138.6
HEXAGONAL INDEXING
RECIPROCAL CONSTANTS (QX,QZ) ARE 552.75 342.46
THE DIRECT CONSTANTS ARE A=4.9114 C=5.4037
VOLUME = 112.9 ZEROSHIFT=.0000
35 , = 4.9114 Å = 5.4037 Å.
, , , , - ( ).
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W WARNING: THE TRUE CELL CAN BE A W
W SIMPLE SUB- OR SUPERLATTICE W
W OF THE CELL GIVEN HERE. W
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