Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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TRIDYMITE
16, analogue, at 463'K
AlPO(4)
Monoclinic * P2(1) Z = 2
*P2(1)
18 .1 .1902
Ref.Str.:
H.A. Graetsch (2002)
* Acta Cryst., C58, i18-i20
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.0803 alpha = 90.0
b = 5.0703 beta = 90.0
c = 8.2992 gamma = 119.6
Unit cell volume (cub. angs.) = 185.87
Molar volume ( cub.cm/mol.) = 55.98
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3515 0.6324 0.0625 0.04 Al = 1.00
2 0.3153 0.7015 0.4368 0.04 P = 1.00
3 0.3347 0.6661 0.2616 0.11 O = 1.00
4 0.537 0.973 0.9763 0.09 O = 1.00
5 0.005 0.443 0.9851 0.13 O = 1.00
6 0.536 0.441 0.0247 0.11 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3515 0.6324 0.0625
2 2 0.3153 0.7015 0.4368
3 3 0.3347 0.6661 0.2616
4 4 0.537 0.973 0.9763
5 5 0.005 0.443 0.9851
6 6 0.536 0.441 0.0247
7 1 0.6485 0.3676 0.5625
8 2 0.6847 0.2985 0.9368
9 3 0.6653 0.3339 0.7616
10 4 0.463 0.027 0.4763
11 5 0.995 0.557 0.4851
12 6 0.464 0.559 0.5247
X-ray density (g/cm cub.) = 2.18
MU (1/cm) = 77.564 Mass attenuation coefficient (cm**2/g) = 35.608
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 4
1.6677 3
1.6656 4
1.6623 5
1.6785 6
2 P 2.232 4
1.4743 3
1.4733 4
1.4721 5
1.4712 6
3 O 3.264 6
2.7393 4
2.7348 5
2.7142 6
2.402 4
2.4045 5
2.418 6
4 O 3.264 6
2.7393 3
2.3957 5
2.7121 5
2.4091 6
2.7247 6
2.402 3
5 O 3.264 6
2.7348 3
2.7121 4
2.3957 4
2.7226 6
2.4003 6
2.4045 3
6 O 3.264 6
2.7142 3
2.7247 4
2.4091 4
2.4003 5
2.7226 5
2.418 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 10.043 20.086 0.113 62.85 2 44.3 713.3
2 0 1 0 10.063 20.126 0.113 62.59 2 42.4 652.1
3 -1 1 0 10.114 20.227 0.114 61.95 2 45.3 735.3
4 0 0 2 10.698 21.395 0.12 55.14 2 60.4 1164.5
5 1 0 1 11.394 22.787 0.128 48.36 4 29.8 495.8
6 0 1 1 11.411 22.823 0.128 48.2 4 30.8 529.8
7 -1 1 1 11.456 22.913 0.129 47.81 4 24.7 337.0
8 1 0 2 14.755 29.511 0.165 28.02 4 19.8 126.9
9 0 1 2 14.769 29.539 0.165 27.96 4 20.8 139.7
10 -1 1 2 14.805 29.609 0.166 27.82 4 28.7 264.9
11 1 1 0 17.562 35.124 0.196 19.23 2 40.6 183.2
12 -2 1 0 17.653 35.306 0.197 19.01 2 38.7 165.1
13 -1 2 0 17.689 35.377 0.197 18.93 2 38.0 158.0
14 1 1 1 18.402 36.805 0.205 17.35 4 2.5 1.3
15 -2 1 1 18.49 36.98 0.206 17.17 4 9.8 19.3
16 -1 2 1 18.524 37.048 0.206 17.1 4 11.6 26.8
17 1 0 3 19.18 38.361 0.213 15.84 4 22.2 90.6
18 0 1 3 19.191 38.383 0.213 15.82 4 20.9 80.1
19 -1 1 3 19.22 38.439 0.214 15.77 4 15.5 44.1
20 2 0 0 20.412 40.824 0.226 13.79 2 5.1 2.0
21 0 2 0 20.454 40.908 0.227 13.73 2 2.0 0.3
22 -2 2 0 20.561 41.122 0.228 13.57 2 0.8 0.0
23 1 1 2 20.748 41.497 0.23 13.3 4 8.2 10.3
24 -2 1 2 20.827 41.655 0.231 13.19 4 8.2 10.4
25 -1 2 2 20.858 41.717 0.231 13.14 4 7.0 7.5
26 2 0 1 21.156 42.312 0.234 12.73 4 22.4 74.1
27 0 2 1 21.197 42.394 0.235 12.68 4 23.1 78.1
28 -2 2 1 21.301 42.601 0.236 12.54 4 21.5 67.2
29 0 0 4 21.793 43.586 0.241 11.91 2 34.8 83.6
30 2 0 2 23.272 46.544 0.256 10.27 4 18.0 38.5
31 0 2 2 23.31 46.619 0.257 10.23 4 17.2 34.9
32 -2 2 2 23.406 46.812 0.258 10.14 4 18.6 40.6
33 1 0 4 24.216 48.431 0.266 9.39 4 12.9 18.0
34 0 1 4 24.225 48.45 0.266 9.38 4 18.3 36.3
35 1 1 3 24.241 48.482 0.267 9.36 4 1.0 0.1
36 -1 1 4 24.248 48.496 0.267 9.36 4 25.2 68.9
37 -2 1 3 24.311 48.622 0.267 9.3 4 5.4 3.1
38 -1 2 3 24.339 48.677 0.268 9.28 4 4.5 2.1
39 2 0 3 26.506 53.011 0.29 7.64 4 20.1 35.8
40 0 2 3 26.54 53.08 0.29 7.62 4 19.8 34.5
41 -2 2 3 26.627 53.255 0.291 7.56 4 21.2 39.5
42 2 1 0 27.442 54.884 0.299 7.06 2 29.4 35.3
43 1 2 0 27.467 54.934 0.299 7.05 2 28.6 33.4
44 -3 1 0 27.549 55.097 0.3 7.0 2 26.5 28.4
45 -1 3 0 27.616 55.231 0.301 6.96 2 23.2 21.6
46 -3 2 0 27.638 55.276 0.301 6.95 2 16.7 11.3
47 -2 3 0 27.68 55.359 0.302 6.92 2 14.7 8.7
48 2 1 1 28.041 56.082 0.305 6.72 4 17.6 24.0
49 1 2 1 28.066 56.131 0.305 6.71 4 17.9 24.9
50 -3 1 1 28.146 56.292 0.306 6.67 4 22.6 39.3
51 -1 3 1 28.212 56.425 0.307 6.63 4 24.5 46.2
52 -3 2 1 28.234 56.468 0.307 6.62 4 24.0 44.3
53 -2 3 1 28.275 56.551 0.307 6.6 4 24.7 46.4
54 1 1 4 28.582 57.163 0.311 6.44 4 12.4 11.5
55 -2 1 4 28.644 57.288 0.311 6.41 4 3.6 0.9
56 -1 2 4 28.669 57.337 0.311 6.39 4 3.5 0.9
57 1 0 5 29.719 59.439 0.322 5.9 4 32.2 70.9
58 0 1 5 29.727 59.455 0.322 5.89 4 30.5 63.3
59 -1 1 5 29.748 59.495 0.322 5.88 4 24.4 40.7
60 2 1 2 29.79 59.581 0.322 5.86 4 15.3 15.8
61 1 2 2 29.814 59.629 0.323 5.85 4 15.9 17.0
62 -3 1 2 29.892 59.783 0.323 5.82 4 14.3 13.9
63 -1 3 2 29.955 59.911 0.324 5.79 4 14.8 14.7
64 -3 2 2 29.976 59.953 0.324 5.78 4 15.7 16.4
65 -2 3 2 30.016 60.032 0.325 5.77 4 16.1 17.3
66 2 0 4 30.623 61.245 0.331 5.51 4 15.0 14.4
67 0 2 4 30.654 61.308 0.331 5.5 4 15.0 14.2
68 -2 2 4 30.734 61.468 0.332 5.47 4 22.3 31.5
69 3 0 0 31.544 63.088 0.34 5.17 2 33.4 33.4
70 0 3 0 31.614 63.227 0.34 5.14 2 32.3 31.1
71 -3 3 0 31.79 63.579 0.342 5.08 2 17.7 9.2
72 3 0 1 32.095 64.19 0.345 4.97 4 1.6 0.1
73 0 3 1 32.164 64.327 0.346 4.95 4 8.8 4.5
74 -3 3 1 32.338 64.677 0.347 4.89 4 18.5 19.3
75 2 1 3 32.577 65.154 0.35 4.82 4 18.2 18.5
76 1 2 3 32.6 65.2 0.35 4.81 4 16.0 14.2
77 -3 1 3 32.673 65.347 0.35 4.79 4 22.4 27.8
78 -1 3 3 32.734 65.468 0.351 4.77 4 21.1 24.5
79 -3 2 3 32.754 65.508 0.351 4.76 4 18.0 17.8
80 -2 3 3 32.792 65.583 0.352 4.75 4 18.5 18.8
81 1 1 5 33.61 67.22 0.359 4.51 4 2.5 0.3
82 -2 1 5 33.667 67.334 0.36 4.49 4 10.0 5.2
83 -1 2 5 33.689 67.379 0.36 4.48 4 9.9 5.1
84 3 0 2 33.718 67.437 0.36 4.48 4 11.1 6.4
85 0 3 2 33.785 67.571 0.361 4.46 4 11.1 6.4
86 0 0 6 33.84 67.681 0.361 4.44 2 16.1 6.7
87 -3 3 2 33.956 67.911 0.363 4.41 4 1.3 0.1
88 2 0 5 35.487 70.974 0.377 4.03 4 29.7 41.3
89 0 2 5 35.516 71.032 0.377 4.03 4 29.8 41.4
90 -2 2 5 35.59 71.18 0.378 4.01 4 27.5 35.2
91 1 0 6 35.7 71.401 0.379 3.98 4 12.0 6.6
92 0 1 6 35.708 71.415 0.379 3.98 4 12.2 6.9
93 -1 1 6 35.726 71.452 0.379 3.98 4 21.2 20.8
94 2 1 4 36.284 72.568 0.384 3.86 4 10.1 4.5
95 1 2 4 36.305 72.611 0.384 3.86 4 12.7 7.2
96 3 0 3 36.345 72.689 0.385 3.85 4 2.9 0.4
97 -3 1 4 36.376 72.751 0.385 3.84 4 12.1 6.6
98 0 3 3 36.409 72.819 0.385 3.83 4 3.6 0.6
99 -1 3 4 36.433 72.866 0.385 3.83 4 16.3 11.8
100 -3 2 4 36.452 72.904 0.386 3.83 4 17.7 14.0
101 -2 3 4 36.488 72.976 0.386 3.82 4 18.8 15.6
102 -3 3 3 36.574 73.148 0.387 3.8 4 6.7 2.0
103 2 2 0 37.119 74.238 0.392 3.7 2 52.3 58.4
104 -4 2 0 37.337 74.674 0.394 3.66 2 30.3 19.4
105 -2 4 0 37.423 74.845 0.394 3.64 2 20.5 8.9
106 2 2 1 37.631 75.261 0.396 3.61 4 10.2 4.4
107 -4 2 1 37.848 75.695 0.398 3.57 4 37.3 57.6
108 -2 4 1 37.933 75.866 0.399 3.56 4 41.2 69.9
109 3 1 0 38.912 77.823 0.408 3.4 2 22.6 10.0
110 1 3 0 38.968 77.936 0.408 3.39 2 21.3 8.9
111 -4 1 0 39.037 78.074 0.409 3.38 2 19.3 7.3
112 -1 4 0 39.142 78.285 0.41 3.37 2 14.4 4.1
113 2 2 2 39.152 78.304 0.41 3.37 4 29.9 34.7
114 -4 3 0 39.236 78.472 0.411 3.36 2 7.0 1.0
115 -3 4 0 39.285 78.571 0.411 3.35 2 4.4 0.4
116 1 1 6 39.3 78.599 0.411 3.35 4 32.0 39.8
117 -2 1 6 39.353 78.706 0.412 3.34 4 28.9 32.3
118 -4 2 2 39.366 78.732 0.412 3.34 4 12.5 6.1
119 -1 2 6 39.374 78.748 0.412 3.34 4 24.8 23.9
120 3 1 1 39.416 78.831 0.412 3.33 4 14.1 7.6
121 -2 4 2 39.45 78.901 0.412 3.33 4 5.2 1.0
122 1 3 1 39.472 78.943 0.413 3.32 4 13.9 7.4
123 -4 1 1 39.54 79.081 0.413 3.31 4 17.0 11.0
124 -1 4 1 39.646 79.291 0.414 3.3 4 18.1 12.6
125 -4 3 1 39.739 79.478 0.415 3.29 4 19.5 14.5
126 -3 4 1 39.788 79.576 0.415 3.28 4 19.6 14.6
127 3 0 4 39.904 79.807 0.416 3.27 4 4.0 0.6
128 0 3 4 39.967 79.933 0.417 3.26 4 5.7 1.2
129 -3 3 4 40.127 80.253 0.418 3.24 4 2.1 0.2
130 2 1 5 40.845 81.691 0.425 3.16 4 25.1 22.9
131 1 2 5 40.866 81.732 0.425 3.15 4 23.3 19.8
132 3 1 2 40.918 81.836 0.425 3.15 4 14.2 7.4
133 -3 1 5 40.934 81.867 0.425 3.15 4 31.5 36.1
134 1 3 2 40.973 81.947 0.426 3.14 4 17.1 10.7
135 -1 3 5 40.989 81.979 0.426 3.14 4 30.0 32.8
136 -3 2 5 41.008 82.015 0.426 3.14 4 22.7 18.6
137 -4 1 2 41.042 82.083 0.426 3.13 4 15.1 8.3
138 -2 3 5 41.042 82.085 0.426 3.13 4 23.2 19.5
139 2 0 6 41.078 82.156 0.427 3.13 4 23.7 20.3
140 0 2 6 41.106 82.211 0.427 3.13 4 22.4 18.2
141 -1 4 2 41.146 82.291 0.427 3.12 4 17.4 10.9
142 -2 2 6 41.176 82.353 0.427 3.12 4 20.9 15.7
143 -4 3 2 41.238 82.477 0.428 3.11 4 14.0 7.1
144 -3 4 2 41.287 82.574 0.428 3.11 4 14.7 7.8
145 2 2 3 41.653 83.305 0.431 3.07 4 6.2 1.3
146 -4 2 3 41.864 83.728 0.433 3.05 4 22.0 17.0
147 -2 4 3 41.947 83.894 0.434 3.04 4 24.0 20.2
148 1 0 7 42.275 84.55 0.437 3.01 4 6.4 1.4
149 0 1 7 42.282 84.564 0.437 3.01 4 5.8 1.2
150 -1 1 7 42.3 84.599 0.437 3.01 4 1.8 0.1
151 3 1 3 43.399 86.797 0.446 2.92 4 15.9 8.6
152 1 3 3 43.454 86.908 0.446 2.92 4 11.6 4.5
153 -4 1 3 43.521 87.043 0.447 2.92 4 17.1 9.9
154 -1 4 3 43.625 87.249 0.448 2.91 4 12.3 5.1
155 -4 3 3 43.717 87.433 0.449 2.9 4 8.7 2.6
156 -3 4 3 43.765 87.53 0.449 2.9 4 8.2 2.3
157 4 0 0 44.23 88.46 0.453 2.87 2 2.9 0.1
158 0 4 0 44.34 88.68 0.454 2.86 2 4.9 0.4
159 3 0 5 44.373 88.745 0.454 2.86 4 8.0 2.1
160 0 3 5 44.435 88.869 0.454 2.86 4 12.7 5.3
161 -3 3 5 44.592 89.184 0.456 2.85 4 15.3 7.7
162 -4 4 0 44.62 89.24 0.456 2.85 2 11.3 2.1
163 4 0 1 44.724 89.447 0.457 2.84 4 12.7 5.3
164 0 4 1 44.834 89.668 0.458 2.84 4 10.7 3.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 0 0 10.043 20.086 4.41712 1365.4 100.0 100.0 5.6
2 -1 1 0 10.114 20.227 4.38653 735.3 53.8 53.8 5.6
3 0 0 2 10.698 21.395 4.1496 1164.5 85.3 85.2 5.6
4 0 1 1 11.411 22.823 3.89325 1025.6 75.1 75.0 5.6
5 -1 1 1 11.456 22.913 3.87815 337.0 24.7 24.6 5.6
6 0 1 2 14.769 29.539 3.02157 266.6 19.5 19.4 5.6
7 -1 1 2 14.805 29.609 3.01449 264.9 19.4 19.3 5.6
8 1 1 0 17.562 35.124 2.55282 183.2 13.4 13.3 5.7
9 -2 1 0 17.653 35.306 2.54007 165.1 12.1 11.9 5.7
10 -1 2 0 17.689 35.377 2.53511 158.0 11.6 11.4 5.7
11 -2 1 1 18.49 36.98 2.42885 19.3 1.4 1.4 5.7
12 -1 2 1 18.524 37.048 2.42452 26.8 2.0 1.9 5.7
13 1 0 3 19.18 38.361 2.34454 170.7 12.5 12.3 5.7
14 -1 1 3 19.22 38.439 2.33993 44.1 3.2 3.2 5.7
15 2 0 1 21.156 42.312 2.13428 74.1 5.4 5.3 5.7
16 0 2 1 21.197 42.394 2.13036 78.1 5.7 5.6 5.7
17 -2 2 1 21.301 42.601 2.12047 67.2 4.9 4.8 5.7
18 0 0 4 21.793 43.586 2.0748 83.6 6.1 6.0 5.7
19 2 0 2 23.272 46.544 1.94962 38.5 2.8 2.8 5.7
20 0 2 2 23.31 46.619 1.94663 34.9 2.6 2.5 5.7
21 -2 2 2 23.406 46.812 1.93907 40.6 3.0 2.9 5.7
22 -1 1 4 24.248 48.496 1.87558 123.3 9.0 8.8 5.7
23 2 0 3 26.506 53.011 1.72598 35.8 2.6 2.5 5.8
24 0 2 3 26.54 53.08 1.72391 34.5 2.5 2.4 5.8
25 -2 2 3 26.627 53.255 1.71865 39.5 2.9 2.8 5.8
26 2 1 0 27.442 54.884 1.67144 68.7 5.0 4.9 5.8
27 -3 1 0 27.549 55.097 1.66546 28.4 2.1 2.0 5.8
28 -1 3 0 27.616 55.231 1.66174 32.9 2.4 2.3 5.8
29 1 2 1 28.066 56.131 1.63721 48.9 3.6 3.5 5.8
30 -3 1 1 28.146 56.292 1.63291 39.3 2.9 2.8 5.8
31 -1 3 1 28.212 56.425 1.6294 90.4 6.6 6.4 5.8
32 -2 3 1 28.275 56.551 1.62606 46.4 3.4 3.3 5.8
33 1 0 5 29.719 59.439 1.55376 174.9 12.8 12.3 5.8
34 1 2 2 29.814 59.629 1.54927 32.9 2.4 2.3 5.8
35 -3 1 2 29.892 59.783 1.54562 13.9 1.0 1.0 5.8
36 -3 2 2 29.976 59.953 1.54166 31.2 2.3 2.2 5.8
37 -2 3 2 30.016 60.032 1.53981 17.3 1.3 1.2 5.8
38 2 0 4 30.623 61.245 1.51218 14.4 1.1 1.0 5.8
39 0 2 4 30.654 61.308 1.51078 14.2 1.0 1.0 5.8
40 -2 2 4 30.734 61.468 1.50725 31.5 2.3 2.2 5.8
41 3 0 0 31.544 63.088 1.47237 33.4 2.4 2.3 5.9
42 0 3 0 31.614 63.227 1.46948 31.1 2.3 2.2 5.9
43 -3 3 1 32.338 64.677 1.44 19.3 1.4 1.3 5.9
44 2 1 3 32.577 65.154 1.4306 32.8 2.4 2.3 5.9
45 -3 1 3 32.673 65.347 1.42684 27.8 2.0 1.9 5.9
46 -1 3 3 32.734 65.468 1.4245 42.3 3.1 2.9 5.9
47 -2 3 3 32.792 65.583 1.42227 18.8 1.4 1.3 5.9
48 0 2 5 35.516 71.032 1.32594 82.6 6.1 5.7 5.9
49 -2 2 5 35.59 71.18 1.32355 35.2 2.6 2.4 5.9
50 -1 1 6 35.726 71.452 1.31917 34.3 2.5 2.4 5.9
51 -3 2 4 36.452 72.904 1.29644 25.8 1.9 1.8 6.0
52 -2 3 4 36.488 72.976 1.29534 15.6 1.1 1.1 6.0
53 2 2 0 37.119 74.238 1.27641 58.4 4.3 4.0 6.0
54 -4 2 0 37.337 74.674 1.27003 19.4 1.4 1.3 6.0
55 -4 2 1 37.848 75.695 1.25542 57.6 4.2 3.9 6.0
56 -2 4 1 37.933 75.866 1.25302 69.9 5.1 4.8 6.0
57 2 2 2 39.152 78.304 1.22 38.8 2.8 2.6 6.0
58 1 1 6 39.3 78.599 1.21615 39.8 2.9 2.7 6.0
59 -2 1 6 39.353 78.706 1.21477 62.2 4.6 4.2 6.0
60 -4 3 1 39.739 79.478 1.2049 14.5 1.1 1.0 6.0
61 -3 4 1 39.788 79.576 1.20366 14.6 1.1 1.0 6.0
62 2 1 5 40.845 81.691 1.17776 42.8 3.1 2.9 6.1
63 -3 1 5 40.934 81.867 1.17567 43.5 3.2 2.9 6.1
64 -1 3 5 40.989 81.979 1.17435 62.1 4.5 4.2 6.1
65 -2 3 5 41.042 82.085 1.17311 27.8 2.0 1.9 6.1
66 2 0 6 41.078 82.156 1.17227 38.5 2.8 2.6 6.1
67 -2 2 6 41.176 82.353 1.16997 15.7 1.2 1.1 6.1
68 -4 2 3 41.864 83.728 1.15421 17.0 1.2 1.1 6.1
69 -2 4 3 41.947 83.894 1.15235 20.2 1.5 1.4 6.1
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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