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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SPODUMENE
1, DF
LiAl[Si(2)O(6)]
Tetragonal P 4(3)2(1)2 Z = 4
P4(3)2(1)2
26 .5 .1988
Ref.Str.:
Chi-Tang Li, Peacor D.R. (1968)
* Z. Kristallogr., 126, 46-65
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.451 alpha = 90.0
b = 7.451 beta = 90.0
c = 9.156 gamma = 90.0
Unit cell volume (cub. angs.) = 508.32
Molar volume ( cub.cm/mol.) = 76.54
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3323 0.1121 0.2384 0.0 Al = 0.25, Si = 0.75
2 0.4178 0.4178 0.0 0.0 Al = 0.25, Si = 0.75
3 0.4432 0.1207 0.3931 0.0 O = 1.00
4 0.1245 0.1159 0.2994 0.0 O = 1.00
5 0.3637 0.3046 0.1459 0.0 O = 1.00
6 0.0705 0.1953 0.5011 0.0 Li = 0.5 , Li = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3323 0.1121 0.2384
2 2 0.4178 0.4178 0.0
3 3 0.4432 0.1207 0.3931
4 4 0.1245 0.1159 0.2994
5 5 0.3637 0.3046 0.1459
6 6 0.0705 0.1953 0.5011
7 1 0.1121 0.3323 0.7616
8 3 0.1207 0.4432 0.6069
9 4 0.1159 0.1245 0.7006
10 5 0.3046 0.3637 0.8541
11 6 0.1953 0.0705 0.4989
12 1 0.3879 0.8323 0.9884
13 1 0.6677 0.8879 0.7384
14 1 0.6121 0.1677 0.4884
15 2 0.0822 0.9178 0.75
16 2 0.5822 0.5822 0.5
17 2 0.9178 0.0822 0.25
18 3 0.3793 0.9432 0.1431
19 3 0.5568 0.8793 0.8931
20 3 0.6207 0.0568 0.6431
21 4 0.3841 0.6245 0.0494
22 4 0.8755 0.8841 0.7994
23 4 0.6159 0.3755 0.5494
24 5 0.1954 0.8637 0.8959
25 5 0.6363 0.6954 0.6459
26 5 0.8046 0.1363 0.3959
27 6 0.3047 0.5705 0.2511
28 6 0.9295 0.8047 0.0011
29 6 0.6953 0.4295 0.7511
30 1 0.1677 0.6121 0.5116
31 1 0.8879 0.6677 0.2616
32 1 0.8323 0.3879 0.0116
33 3 0.0568 0.6207 0.3569
34 3 0.8793 0.5568 0.1069
35 3 0.9432 0.3793 0.8569
36 4 0.3755 0.6159 0.4506
37 4 0.8841 0.8755 0.2006
38 4 0.6245 0.3841 0.9506
39 5 0.1363 0.8046 0.6041
40 5 0.6954 0.6363 0.3541
41 5 0.8637 0.1954 0.1041
42 6 0.4295 0.6953 0.2489
43 6 0.8047 0.9295 0.9989
44 6 0.5705 0.3047 0.7489
X-ray density (g/cm cub.) = 2.43
MU (1/cm) = 77.356 Mass attenuation coefficient (cm**2/g) = 31.776
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al ,Si 2.316 4
1.6411 3
1.6462 4
1.6821 5
1.5709 3
2 Al ,Si 2.316 4
1.6305 5
1.6305 5
1.6247 4
1.6247 4
3 O 3.264 6
2.5251 4
2.7113 5
2.6861 3
2.6861 3
2.7034 4
2.6954 5
4 O 3.264 6
2.5251 3
2.67 5
2.7034 3
2.5466 5
2.6898 4
2.7064 5
5 O 3.264 6
2.7113 3
2.67 4
2.7433 5
2.6954 3
2.5466 4
2.7064 4
6 Li ,Li 2.448 4
1.9805 4
2.119 3
1.9311 4
2.2464 5
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 1 7.659 15.319 0.087 109.63 8 11.6 46.0
2 1 1 0 8.407 16.814 0.095 90.63 4 7.0 6.8
3 1 1 1 9.711 19.422 0.109 67.37 8 33.7 237.0
4 1 0 2 11.39 22.779 0.128 48.39 8 73.5 808.6
5 2 0 0 11.932 23.865 0.134 43.9 4 7.2 3.5
6 1 1 2 12.879 25.759 0.145 37.39 8 62.1 446.8
7 2 0 1 12.898 25.796 0.145 37.28 8 146.5 2477.9
8 2 1 0 13.366 26.731 0.15 34.58 8 5.3 3.0
9 2 1 1 14.241 28.481 0.16 30.22 16 40.2 302.3
10 2 0 2 15.46 30.921 0.173 25.35 8 4.2 1.4
11 1 0 3 15.827 31.654 0.177 24.1 8 12.2 11.2
12 2 1 2 16.613 33.227 0.186 21.7 16 3.4 1.5
13 1 1 3 16.958 33.916 0.189 20.75 8 26.8 46.3
14 2 2 0 17.002 34.004 0.19 20.64 4 7.5 1.8
15 2 2 1 17.714 35.428 0.198 18.87 8 2.5 0.4
16 3 0 1 18.744 37.489 0.209 16.66 8 11.9 7.3
17 2 0 3 19.042 38.084 0.212 16.1 8 0.8 0.0
18 3 1 0 19.082 38.163 0.212 16.02 8 4.2 0.9
19 0 0 4 19.665 39.329 0.218 14.99 2 55.6 35.8
20 2 2 2 19.716 39.432 0.219 14.9 8 47.0 101.9
21 3 1 1 19.729 39.457 0.219 14.88 16 11.0 11.2
22 2 1 3 20.014 40.028 0.222 14.41 16 32.3 93.0
23 1 0 4 20.612 41.224 0.229 13.5 8 31.3 41.0
24 3 0 2 20.661 41.322 0.229 13.43 8 13.6 7.7
25 1 1 4 21.525 43.049 0.238 12.25 8 27.1 27.9
26 3 1 2 21.572 43.144 0.239 12.19 16 34.6 90.6
27 3 2 0 21.885 43.769 0.242 11.8 8 16.9 10.5
28 3 2 1 22.465 44.93 0.248 11.13 16 7.1 3.5
29 2 2 3 22.722 45.444 0.251 10.84 8 5.2 0.9
30 2 0 4 23.263 46.527 0.256 10.28 8 7.8 2.0
31 3 0 3 23.569 47.138 0.26 9.98 8 74.0 169.2
32 2 1 4 24.096 48.191 0.265 9.49 16 30.9 56.2
33 3 2 2 24.139 48.279 0.265 9.45 16 38.1 85.0
34 3 1 3 24.394 48.787 0.268 9.23 16 58.6 196.2
35 4 0 0 24.426 48.852 0.268 9.2 4 132.4 249.9
36 4 0 1 24.96 49.92 0.274 8.76 8 6.5 1.2
37 4 1 0 25.229 50.459 0.277 8.55 8 25.3 16.9
38 1 0 5 25.668 51.336 0.281 8.22 8 6.7 1.2
39 4 1 1 25.751 51.503 0.282 8.16 16 3.6 0.7
40 3 3 0 26.015 52.029 0.285 7.97 4 13.3 2.2
41 1 1 5 26.444 52.888 0.289 7.68 8 13.4 4.3
42 2 2 4 26.475 52.949 0.289 7.66 8 3.9 0.4
43 4 0 2 26.515 53.031 0.29 7.64 8 35.5 29.8
44 3 3 1 26.526 53.051 0.29 7.63 8 6.3 0.9
45 3 2 3 26.753 53.506 0.292 7.48 16 18.2 15.3
46 3 0 4 27.234 54.469 0.297 7.18 8 17.7 6.9
47 4 1 2 27.274 54.549 0.297 7.16 16 34.0 51.4
48 4 2 0 27.537 55.075 0.3 7.01 8 3.9 0.3
49 2 0 5 27.951 55.901 0.304 6.77 8 71.5 107.1
50 3 1 4 27.98 55.96 0.305 6.76 16 34.5 49.7
51 3 3 2 28.019 56.038 0.305 6.73 8 23.2 11.3
52 4 2 1 28.029 56.058 0.305 6.73 16 39.9 66.3
53 2 1 5 28.684 57.368 0.312 6.39 16 24.0 22.8
54 4 0 3 28.977 57.953 0.314 6.24 8 16.2 5.1
55 4 2 2 29.472 58.943 0.319 6.01 16 3.4 0.4
56 4 1 3 29.694 59.387 0.322 5.91 16 6.8 1.7
57 3 2 4 30.144 60.288 0.326 5.71 16 50.5 90.3
58 3 3 3 30.4 60.8 0.328 5.61 8 50.1 43.6
59 2 2 5 30.816 61.633 0.333 5.44 8 10.3 1.8
60 1 0 6 31.014 62.028 0.334 5.36 8 34.4 19.6
61 4 3 0 31.124 62.249 0.336 5.32 8 9.9 1.6
62 3 0 5 31.508 63.016 0.339 5.18 8 58.7 55.2
63 4 3 1 31.581 63.161 0.34 5.15 16 21.0 14.1
64 5 0 1 31.581 63.161 0.34 5.15 8 11.7 2.2
65 1 1 6 31.703 63.406 0.341 5.11 8 8.2 1.1
66 4 2 3 31.785 63.57 0.342 5.08 16 18.1 10.3
67 5 1 0 31.812 63.624 0.342 5.07 8 16.0 4.0
68 3 1 5 32.191 64.382 0.346 4.94 16 30.4 28.3
69 4 0 4 32.218 64.436 0.346 4.93 8 46.8 33.5
70 5 1 1 32.263 64.526 0.347 4.92 16 36.5 40.7
71 4 1 4 32.893 65.786 0.353 4.72 16 13.1 5.0
72 4 3 2 32.929 65.857 0.353 4.71 16 13.9 5.6
73 5 0 2 32.929 65.857 0.353 4.71 8 91.2 121.1
74 2 0 6 33.057 66.114 0.354 4.67 8 5.9 0.5
75 3 3 4 33.561 67.122 0.359 4.52 8 53.1 39.4
76 5 1 2 33.596 67.192 0.359 4.51 16 51.2 73.1
77 2 1 6 33.723 67.447 0.36 4.47 16 22.2 13.6
78 5 2 0 33.829 67.658 0.361 4.45 8 16.5 3.7
79 3 2 5 34.196 68.392 0.365 4.35 16 35.7 34.3
80 5 2 1 34.266 68.532 0.365 4.33 16 53.2 75.9
81 4 2 4 34.878 69.756 0.371 4.17 16 13.6 4.8
82 4 3 3 35.115 70.23 0.373 4.12 16 49.9 63.5
83 5 0 3 35.115 70.23 0.373 4.12 8 39.5 19.9
84 5 2 2 35.562 71.124 0.378 4.01 16 6.8 1.2
85 2 2 6 35.686 71.372 0.379 3.99 8 101.1 126.1
86 5 1 3 35.763 71.527 0.379 3.97 16 33.4 27.4
87 4 4 0 35.789 71.578 0.38 3.96 4 50.6 15.7
88 4 0 5 36.147 72.294 0.383 3.89 8 1.7 0.0
89 4 4 1 36.215 72.431 0.384 3.87 8 6.5 0.5
90 3 0 6 36.33 72.66 0.385 3.85 8 4.4 0.2
91 1 0 7 36.72 73.44 0.388 3.77 8 16.5 3.2
92 4 1 5 36.788 73.575 0.389 3.76 16 16.1 6.1
93 3 1 6 36.969 73.939 0.39 3.73 16 6.6 1.0
94 5 3 0 37.071 74.141 0.391 3.71 8 8.1 0.8
95 1 1 7 37.357 74.713 0.394 3.65 8 14.7 2.5
96 3 3 5 37.424 74.848 0.394 3.64 8 22.0 5.5
97 4 4 2 37.483 74.966 0.395 3.63 8 0.8 0.0
98 5 3 1 37.491 74.983 0.395 3.63 16 20.7 9.7
99 5 2 3 37.68 75.36 0.397 3.6 16 52.2 60.8
100 4 3 4 38.082 76.164 0.4 3.53 16 5.2 0.6
101 5 0 4 38.082 76.164 0.4 3.53 8 15.7 2.7
102 6 0 0 38.336 76.673 0.403 3.49 4 16.9 1.5
103 2 0 7 38.619 77.238 0.405 3.45 8 68.1 49.5
104 4 2 5 38.686 77.372 0.406 3.44 16 64.4 88.2
105 5 1 4 38.711 77.421 0.406 3.43 16 37.7 30.2
106 5 3 2 38.744 77.488 0.406 3.43 16 50.5 54.2
107 6 0 1 38.752 77.505 0.406 3.43 8 42.5 19.1
108 3 2 6 38.864 77.729 0.407 3.41 16 34.3 24.9
109 6 1 0 38.964 77.928 0.408 3.39 8 46.3 22.5
110 2 1 7 39.245 78.491 0.411 3.35 16 40.8 34.5
111 6 1 1 39.378 78.756 0.412 3.34 16 33.6 23.3
112 4 4 3 39.564 79.128 0.413 3.31 8 2.7 0.1
113 6 0 2 39.993 79.986 0.417 3.26 8 7.6 0.6
114 5 2 4 40.581 81.161 0.422 3.18 16 52.0 53.4
115 6 1 2 40.614 81.227 0.423 3.18 16 22.7 10.1
116 4 0 6 40.732 81.465 0.424 3.17 8 25.4 6.3
117 5 3 3 40.806 81.613 0.424 3.16 16 46.2 41.8
118 6 2 0 40.831 81.662 0.424 3.16 8 7.0 0.5
119 2 2 7 41.109 82.218 0.427 3.13 8 6.0 0.3
120 6 2 1 41.24 82.481 0.428 3.11 16 12.0 2.8
121 4 1 6 41.351 82.701 0.429 3.1 16 3.0 0.2
122 5 4 0 41.449 82.898 0.43 3.09 8 36.6 12.8
123 3 0 7 41.726 83.453 0.432 3.06 8 36.1 12.4
124 4 3 5 41.792 83.583 0.433 3.06 16 26.1 12.9
125 5 0 5 41.792 83.583 0.433 3.06 8 19.7 3.7
126 5 4 1 41.857 83.714 0.433 3.05 16 13.2 3.3
127 3 3 6 41.967 83.934 0.434 3.04 8 16.4 2.5
128 6 0 3 42.041 84.081 0.435 3.03 8 8.2 0.6
129 0 0 8 42.301 84.602 0.437 3.01 2 86.4 17.4
130 3 1 7 42.342 84.684 0.437 3.01 16 20.3 7.7
131 5 1 5 42.407 84.814 0.438 3.0 16 16.6 5.1
132 4 4 4 42.432 84.863 0.438 3.0 8 43.7 17.7
133 6 2 2 42.464 84.929 0.438 3.0 16 4.0 0.3
134 6 1 3 42.656 85.311 0.44 2.98 16 17.2 5.5
135 1 0 8 42.916 85.831 0.442 2.96 8 1.6 0.0
136 5 4 2 43.079 86.157 0.443 2.95 16 55.5 56.2
137 4 2 6 43.196 86.393 0.444 2.94 16 6.9 0.9
138 1 1 8 43.529 87.058 0.447 2.92 8 10.8 1.1
139 5 3 4 43.659 87.319 0.448 2.91 16 11.8 2.5
140 6 3 0 43.907 87.814 0.45 2.89 8 42.5 16.1
141 3 2 7 44.183 88.365 0.452 2.87 16 29.8 15.8
142 5 2 5 44.248 88.495 0.453 2.87 16 18.4 6.0
143 6 3 1 44.313 88.625 0.453 2.87 16 35.8 22.7
144 6 2 3 44.495 88.99 0.455 2.86 16 13.8 3.4
145 2 0 8 44.755 89.509 0.457 2.84 8 5.1 0.2
146 6 0 4 44.885 89.769 0.458 2.83 8 16.8 2.5
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 1 7.659 15.319 5.77919 46.0 1.6 1.6 5.6
2 1 1 1 9.711 19.422 4.56658 237.0 8.1 8.1 5.6
3 1 0 2 11.39 22.779 3.90058 808.6 27.6 27.7 5.6
4 2 0 1 12.898 25.796 3.45078 2924.7 100.0 100.0 5.6
5 2 1 1 14.241 28.481 3.13127 302.3 10.3 10.3 5.6
6 1 1 3 16.958 33.916 2.64091 46.3 1.6 1.6 5.7
7 0 0 4 19.665 39.329 2.289 35.8 1.2 1.2 5.7
8 2 2 2 19.716 39.432 2.28329 113.1 3.9 3.8 5.7
9 2 1 3 20.014 40.028 2.25064 93.0 3.2 3.1 5.7
10 1 0 4 20.612 41.224 2.18808 41.0 1.4 1.4 5.7
11 3 1 2 21.572 43.144 2.09501 90.6 3.1 3.0 5.7
12 3 0 3 23.569 47.138 1.9264 169.2 5.8 5.7 5.7
13 2 1 4 24.096 48.191 1.88673 56.2 1.9 1.9 5.7
14 3 2 2 24.139 48.279 1.88353 85.0 2.9 2.8 5.7
15 3 1 3 24.394 48.787 1.86507 196.2 6.7 6.6 5.7
16 4 0 0 24.426 48.852 1.86275 249.9 8.5 8.4 5.7
17 4 0 2 26.515 53.031 1.72539 30.7 1.1 1.0 5.8
18 4 1 2 27.274 54.549 1.68091 51.4 1.8 1.7 5.8
19 2 0 5 27.951 55.901 1.6434 107.1 3.7 3.5 5.8
20 3 1 4 27.98 55.96 1.64182 49.7 1.7 1.6 5.8
21 4 2 1 28.029 56.058 1.63918 77.5 2.7 2.6 5.8
22 3 2 4 30.144 60.288 1.5339 90.3 3.1 3.0 5.8
23 3 3 3 30.4 60.8 1.52219 43.6 1.5 1.4 5.8
24 3 0 5 31.508 63.016 1.4739 55.2 1.9 1.8 5.9
25 4 0 4 32.218 64.436 1.4448 61.8 2.1 2.0 5.9
26 5 1 1 32.263 64.526 1.443 40.7 1.4 1.3 5.9
27 5 0 2 32.929 65.857 1.41702 126.7 4.3 4.1 5.9
28 3 3 4 33.561 67.122 1.39336 39.4 1.3 1.3 5.9
29 5 1 2 33.596 67.192 1.39207 73.1 2.5 2.4 5.9
30 3 2 5 34.196 68.392 1.37054 34.3 1.2 1.1 5.9
31 5 2 1 34.266 68.532 1.36808 75.9 2.6 2.5 5.9
32 4 3 3 35.115 70.23 1.3391 83.4 2.9 2.7 5.9
33 2 2 6 35.686 71.372 1.32045 126.1 4.3 4.1 5.9
34 5 1 3 35.763 71.527 1.31798 43.1 1.5 1.4 5.9
35 5 2 3 37.68 75.36 1.26017 60.8 2.1 1.9 6.0
36 2 0 7 38.619 77.238 1.23415 49.5 1.7 1.6 6.0
37 4 2 5 38.686 77.372 1.23235 118.4 4.0 3.8 6.0
38 5 3 2 38.744 77.488 1.23079 73.3 2.5 2.3 6.0
39 2 1 7 39.245 78.491 1.21756 34.5 1.2 1.1 6.0
40 5 2 4 40.581 81.161 1.1841 53.4 1.8 1.7 6.1
41 5 3 3 40.806 81.613 1.17869 42.2 1.4 1.3 6.1
42 5 4 2 43.079 86.157 1.12779 56.2 1.9 1.8 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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