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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TOURMALINE
1, t-tourmaline, s-tourmaline
(Na,Ca)Mg(3)Al(6)B(3)Si(6)O(27)(OH)(4)
Hexagonal R 3m Z = 3
R3m
23 .3 .1988
Ref.Str.:
Buerger M.J.,Burnchem C.W.,Peacor D.R. (1962)
* Acta Cryst., 15, 583-590
Reserv:
B(j) -0.229,-0.678,-0.040 are replaced to
0.229, 0.678, 0.040
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 15.951 alpha = 90.0
b = 15.951 beta = 90.0
c = 7.24 gamma = 120.0
Unit cell volume (cub. angs.) = 1595.31
Molar volume ( cub.cm/mol.) = 320.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.8576 0.69 Na = 0.5 , Ca = 0.5
2 0.8897 0.1103 0.6362 0.23 B = 1.00
3 0.0635 0.9365 0.4618 0.33 Mg = 1.00
4 0.1898 0.1922 0.09 0.2 Si = 1.00
5 0.2615 0.2976 0.4762 0.17 Al = 1.00
6 0.0 0.0 0.3117 0.68 O = 1.00
7 0.9391 0.0609 0.6113 0.38 O = 1.00
8 0.134 0.866 0.5755 0.55 O = 1.00
9 0.9065 0.0935 0.0176 0.53 O = 1.00
10 0.0906 0.9094 0.0012 0.04 O = 1.00
11 0.1866 0.1952 0.3111 0.18 O = 1.00
12 0.2851 0.2844 0.009 0.3 O = 1.00
13 0.2698 0.2085 0.6455 0.69 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.8576
2 2 0.8897 0.1103 0.6362
3 3 0.0635 0.9365 0.4618
4 4 0.1898 0.1922 0.09
5 5 0.2615 0.2976 0.4762
6 6 0.0 0.0 0.3117
7 7 0.9391 0.0609 0.6113
8 8 0.134 0.866 0.5755
9 9 0.9065 0.0935 0.0176
10 10 0.0906 0.9094 0.0012
11 11 0.1866 0.1952 0.3111
12 12 0.2851 0.2844 0.009
13 13 0.2698 0.2085 0.6455
14 2 0.8897 0.7794 0.6362
15 2 0.2206 0.1103 0.6362
16 3 0.0635 0.127 0.4618
17 3 0.873 0.9365 0.4618
18 4 0.8078 0.9976 0.09
19 4 0.0024 0.8102 0.09
20 5 0.7024 0.9639 0.4762
21 5 0.0361 0.7385 0.4762
22 7 0.9391 0.8782 0.6113
23 7 0.1218 0.0609 0.6113
24 8 0.134 0.268 0.5755
25 8 0.732 0.866 0.5755
26 9 0.9065 0.813 0.0176
27 9 0.187 0.0935 0.0176
28 10 0.0906 0.1812 0.0012
29 10 0.8188 0.9094 0.0012
30 11 0.8048 0.9914 0.3111
31 11 0.0086 0.8134 0.3111
32 12 0.7156 0.0007 0.009
33 12 0.9993 0.7149 0.009
34 13 0.7915 0.0613 0.6455
35 13 0.9387 0.7302 0.6455
36 1 0.6667 0.3333 0.1909
37 1 0.3333 0.6667 0.5243
38 2 0.5564 0.1127 0.9695
39 2 0.5539 0.777 0.3029
40 3 0.7302 0.4603 0.7951
41 3 0.2063 0.6032 0.1285
42 4 0.4745 0.3309 0.4233
43 4 0.3357 0.4769 0.7567
44 5 0.3691 0.2972 0.8095
45 5 0.3694 0.4052 0.1429
46 6 0.6667 0.3333 0.645
47 6 0.3333 0.6667 0.9784
48 7 0.6058 0.2115 0.9446
49 7 0.4551 0.7276 0.278
50 8 0.8007 0.6013 0.9088
51 8 0.0653 0.5327 0.2422
52 9 0.5732 0.1463 0.3509
53 9 0.5203 0.7602 0.6843
54 10 0.7573 0.5145 0.3345
55 10 0.1521 0.5761 0.6679
56 11 0.4715 0.3247 0.6444
57 11 0.3419 0.4801 0.9778
58 12 0.3823 0.334 0.3423
59 12 0.3326 0.3816 0.6757
60 13 0.4582 0.3946 0.9788
61 13 0.272 0.3969 0.3122
62 2 0.8873 0.4436 0.9695
63 2 0.223 0.777 0.3029
64 2 0.5564 0.4436 0.9695
65 2 0.223 0.446 0.3029
66 3 0.5397 0.2698 0.7951
67 3 0.3968 0.6032 0.1285
68 3 0.7302 0.2698 0.7951
69 3 0.3968 0.7936 0.1285
70 4 0.6691 0.1435 0.4233
71 4 0.5231 0.8589 0.7567
72 4 0.8565 0.5255 0.4233
73 4 0.1411 0.6642 0.7567
74 5 0.7028 0.0718 0.8095
75 5 0.5948 0.9643 0.1429
76 5 0.9282 0.6309 0.8095
77 5 0.0357 0.6305 0.1429
78 7 0.7885 0.3942 0.9446
79 7 0.2724 0.7276 0.278
80 7 0.6058 0.3942 0.9446
81 7 0.2724 0.5448 0.278
82 8 0.3987 0.1993 0.9088
83 8 0.4673 0.5327 0.2422
84 8 0.8007 0.1993 0.9088
85 8 0.4673 0.9346 0.2422
86 9 0.8537 0.4268 0.3509
87 9 0.2398 0.7602 0.6843
88 9 0.5732 0.4268 0.3509
89 9 0.2398 0.4796 0.6843
90 10 0.4855 0.2427 0.3345
91 10 0.4239 0.5761 0.6679
92 10 0.7573 0.2427 0.3345
93 10 0.4239 0.8479 0.6679
94 11 0.6753 0.1467 0.6444
95 11 0.5199 0.8619 0.9778
96 11 0.8533 0.5285 0.6444
97 11 0.1381 0.6581 0.9778
98 12 0.666 0.0482 0.3423
99 12 0.6184 0.9511 0.6757
100 12 0.9518 0.6177 0.3423
101 12 0.0489 0.6674 0.6757
102 13 0.6054 0.0635 0.9788
103 13 0.6031 0.8752 0.3122
104 13 0.9365 0.5418 0.9788
105 13 0.1248 0.7279 0.3122
106 4 0.1898 0.9976 0.09
107 5 0.2615 0.9639 0.4762
108 11 0.1866 0.9914 0.3111
109 12 0.2851 0.0007 0.009
110 13 0.2698 0.0613 0.6455
111 4 0.8078 0.8102 0.09
112 4 0.0024 0.1922 0.09
113 5 0.7024 0.7385 0.4762
114 5 0.0361 0.2976 0.4762
115 11 0.8048 0.8134 0.3111
116 11 0.0086 0.1952 0.3111
117 12 0.7156 0.7149 0.009
118 12 0.9993 0.2844 0.009
119 13 0.7915 0.7302 0.6455
120 13 0.9387 0.2085 0.6455
121 4 0.4745 0.1435 0.4233
122 4 0.3357 0.8589 0.7567
123 5 0.3691 0.0718 0.8095
124 5 0.3694 0.9643 0.1429
125 11 0.4715 0.1467 0.6444
126 11 0.3419 0.8619 0.9778
127 12 0.3823 0.0482 0.3423
128 12 0.3326 0.9511 0.6757
129 13 0.4582 0.0635 0.9788
130 13 0.272 0.8752 0.3122
131 4 0.6691 0.5255 0.4233
132 4 0.5231 0.6643 0.7567
133 4 0.8565 0.3309 0.4233
134 4 0.1411 0.4769 0.7567
135 5 0.7028 0.6309 0.8095
136 5 0.5948 0.6306 0.1429
137 5 0.9282 0.2972 0.8095
138 5 0.0357 0.4052 0.1429
139 11 0.6753 0.5285 0.6444
140 11 0.5199 0.6581 0.9778
141 11 0.8533 0.3247 0.6444
142 11 0.1381 0.4801 0.9778
143 12 0.666 0.6177 0.3423
144 12 0.6184 0.6674 0.6757
145 12 0.9518 0.334 0.3423
146 12 0.0489 0.3816 0.6757
147 13 0.6054 0.5418 0.9788
148 13 0.6031 0.728 0.3122
149 13 0.9365 0.3946 0.9788
150 13 0.1248 0.3969 0.3122
X-ray density (g/cm cub.) = 3.01
MU (1/cm) = 94.486 Mass attenuation coefficient (cm**2/g) = 31.423
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,Ca 2.88 9
2.4517 7
2.8311 9
2.7104 10
2.4518 7
2.4518 7
2.8312 9
2.8312 9
2.7103 10
2.7103 10
2 B 1.872 3
1.3767 7
1.3582 13
1.3583 13
3 Mg 2.52 6
2.0637 6
2.1146 8
2.0319 7
2.0319 7
2.0232 11
2.0232 11
4 Si 2.1 4
1.6031 11
1.6069 12
1.6387 9
1.634 10
5 Al 2.316 6
1.8901 11
1.9308 13
1.9788 8
1.9668 12
1.9097 12
1.9182 13
6 O 3.264 9
2.7452 7
3.0474 11
2.7453 7
2.7453 7
3.0473 11
3.0475 11
3.0474 11
3.0473 11
3.0475 11
7 O 3.264 10
2.7452 6
3.0764 9
2.9144 7
2.9144 7
3.2209 8
3.2209 8
2.8578 11
2.3705 13
2.8579 11
2.3706 13
8 O 3.264 11
3.2209 7
3.2209 7
2.5866 11
2.8116 13
3.028 9
2.8474 12
2.8606 13
2.5867 11
2.8117 13
2.8472 12
2.8604 13
9 O 3.264 10
3.0764 7
2.5469 10
2.5469 10
2.6754 11
2.6382 12
3.1534 13
3.0283 8
2.6754 11
2.6383 12
3.1535 13
10 O 3.264 6
2.5469 9
2.5469 9
2.6621 11
2.6891 12
2.6621 11
2.6891 12
11 O 3.264 11
3.0474 6
2.6536 12
2.7178 13
2.8578 7
2.5866 8
2.6754 9
2.6621 10
2.79 12
2.7965 13
3.2508 11
2.8392 11
12 O 3.264 10
2.6536 11
2.8559 13
2.6382 9
2.6891 10
2.79 11
2.7615 12
2.7615 12
2.4302 13
2.9074 13
2.8472 8
13 O 3.264 10
2.7178 11
2.8559 12
2.3705 7
2.8116 8
3.1534 9
2.7965 11
2.9074 12
2.4302 12
2.8604 8
2.348 13
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 1 0 5.542 11.085 0.063 211.44 6 13.5 9.1
2 1 0 1 6.899 13.798 0.078 135.65 6 53.2 90.3
3 2 0 -1 8.866 17.733 0.1 81.25 6 95.2 173.6
4 3 0 0 9.63 19.26 0.109 68.55 6 91.3 134.9
5 2 1 1 10.48 20.96 0.118 57.54 12 128.8 450.0
6 2 2 0 11.137 22.275 0.125 50.71 6 205.4 504.3
7 1 0 -2 12.707 25.414 0.143 38.47 6 191.8 333.5
8 3 1 -1 13.148 26.296 0.148 35.8 12 81.9 113.1
9 2 0 2 13.901 27.801 0.156 31.82 6 12.9 1.2
10 4 0 1 14.307 28.614 0.16 29.92 6 60.7 26.0
11 4 1 0 14.805 29.61 0.166 27.81 12 102.1 136.7
12 2 1 -2 15.006 30.013 0.168 27.02 12 216.9 599.4
13 3 2 1 15.386 30.772 0.172 25.61 12 67.0 54.2
14 3 3 0 16.843 33.685 0.188 21.06 6 33.7 5.6
15 3 1 2 17.022 34.044 0.19 20.58 12 71.7 49.9
16 5 0 -1 17.362 34.725 0.194 19.71 6 391.8 713.3
17 4 0 -2 17.955 35.909 0.2 18.32 6 59.3 15.2
18 4 2 -1 18.28 36.559 0.204 17.61 12 53.2 23.5
19 0 0 3 18.613 37.226 0.207 16.92 2 209.2 58.2
20 3 2 -2 18.847 37.694 0.21 16.47 12 105.2 85.9
21 5 1 1 19.159 38.318 0.213 15.88 12 145.8 159.2
22 1 1 3 19.479 38.959 0.216 15.31 12 34.5 8.6
23 6 0 0 19.546 39.092 0.217 15.19 6 90.9 29.6
24 5 2 0 20.379 40.758 0.226 13.84 12 26.6 4.6
25 5 0 2 20.532 41.064 0.228 13.62 6 150.7 72.9
26 4 3 1 20.823 41.645 0.231 13.19 12 126.0 98.7
27 3 0 -3 21.122 42.244 0.234 12.78 6 120.1 43.4
28 3 0 3 21.122 42.244 0.234 12.78 6 133.4 53.6
29 4 2 2 21.333 42.665 0.236 12.5 12 105.9 66.1
30 2 2 3 21.905 43.811 0.242 11.78 12 146.7 119.4
31 5 1 -2 22.11 44.22 0.244 11.53 12 236.1 303.2
32 6 1 -1 22.384 44.768 0.247 11.22 12 90.3 43.1
33 4 4 0 22.726 45.452 0.251 10.84 6 121.5 37.7
34 4 3 -2 23.603 47.206 0.26 9.95 12 236.9 263.2
35 5 3 -1 23.864 47.728 0.263 9.7 12 43.9 8.8
36 7 0 1 23.864 47.728 0.263 9.7 6 58.5 7.8
37 4 1 -3 24.133 48.267 0.265 9.46 12 77.5 26.8
38 4 1 3 24.133 48.267 0.265 9.46 12 28.8 3.7
39 6 2 1 24.578 49.156 0.27 9.07 12 115.9 57.4
40 7 1 0 24.897 49.794 0.273 8.81 12 43.0 7.7
41 6 1 2 25.028 50.055 0.275 8.71 12 47.9 9.4
42 1 0 4 25.417 50.834 0.279 8.41 6 121.5 29.2
43 3 3 3 25.536 51.071 0.28 8.32 12 81.7 26.2
44 2 0 -4 26.1 52.2 0.286 7.91 6 81.8 12.5
45 6 3 0 26.269 52.538 0.287 7.8 12 12.4 0.6
46 5 3 2 26.395 52.79 0.289 7.71 12 35.1 4.5
47 7 0 -2 26.395 52.79 0.289 7.71 6 74.5 10.1
48 5 4 1 26.636 53.271 0.291 7.56 12 54.7 10.7
49 2 1 4 26.77 53.541 0.292 7.47 12 25.0 2.2
50 6 2 -2 27.06 54.121 0.295 7.29 12 86.6 25.8
51 8 0 -1 27.297 54.594 0.298 7.15 6 9.3 0.1
52 6 0 -3 27.542 55.083 0.3 7.0 6 260.3 111.9
53 6 0 3 27.542 55.083 0.3 7.0 6 146.2 35.3
54 7 2 -1 27.947 55.895 0.304 6.77 12 202.9 131.5
55 3 1 -4 28.078 56.156 0.306 6.7 12 41.4 5.4
56 5 2 -3 28.188 56.377 0.307 6.64 12 18.0 1.0
57 5 2 3 28.188 56.377 0.307 6.64 12 14.4 0.6
58 4 0 4 28.717 57.433 0.312 6.37 6 124.0 23.1
59 5 5 0 28.875 57.75 0.313 6.29 6 313.7 146.0
60 5 4 -2 28.993 57.987 0.315 6.23 12 91.3 24.5
61 8 1 1 29.219 58.439 0.317 6.13 12 80.0 18.5
62 3 2 4 29.346 58.693 0.318 6.07 12 86.7 21.5
63 8 0 2 29.62 59.239 0.321 5.94 6 73.1 7.5
64 6 4 -1 29.843 59.685 0.323 5.84 12 101.0 28.1
65 4 4 3 30.074 60.148 0.325 5.74 12 19.0 1.0
66 9 0 0 30.122 60.245 0.326 5.72 6 165.2 36.8
67 7 2 2 30.238 60.475 0.327 5.67 12 146.4 57.3
68 7 3 1 30.458 60.916 0.329 5.58 12 51.9 7.1
69 5 0 -4 30.582 61.163 0.33 5.53 6 311.5 126.5
70 8 2 0 30.734 61.469 0.332 5.47 12 107.2 29.6
71 4 2 -4 31.188 62.376 0.336 5.3 12 101.7 25.8
72 8 1 -2 31.452 62.904 0.339 5.2 12 75.3 13.9
73 5 1 4 31.788 63.576 0.342 5.08 12 247.1 146.2
74 7 1 -3 31.891 63.782 0.343 5.04 12 121.4 35.1
75 7 1 3 31.891 63.782 0.343 5.04 12 62.2 9.2
76 6 4 2 32.049 64.098 0.344 4.99 12 120.5 34.2
77 1 0 -5 32.335 64.671 0.347 4.89 6 170.1 33.4
78 7 4 0 32.53 65.06 0.349 4.83 12 129.7 38.3
79 7 3 -2 32.64 65.28 0.35 4.8 12 25.6 1.5
80 6 5 1 32.851 65.703 0.352 4.73 12 136.5 41.6
81 9 1 -1 32.851 65.703 0.352 4.73 12 84.0 15.7
82 2 0 5 32.924 65.848 0.353 4.71 6 56.9 3.6
83 4 3 4 32.97 65.94 0.353 4.69 12 201.8 90.2
84 6 3 -3 33.071 66.141 0.354 4.66 12 63.4 8.8
85 6 3 3 33.071 66.141 0.354 4.66 12 134.9 40.0
86 2 1 -5 33.507 67.014 0.358 4.54 12 27.0 1.6
87 8 3 -1 34.014 68.028 0.363 4.4 12 75.5 11.8
88 6 1 -4 34.13 68.261 0.364 4.36 12 16.7 0.6
89 10 0 1 34.588 69.176 0.368 4.25 6 287.1 82.5
90 3 1 5 34.659 69.317 0.369 4.23 12 38.3 2.9
91 6 5 -2 34.953 69.906 0.372 4.16 12 99.6 19.4
92 9 1 2 34.953 69.906 0.372 4.16 12 54.3 5.8
93 9 2 1 35.157 70.315 0.374 4.11 12 44.3 3.8
94 4 0 -5 35.228 70.456 0.374 4.09 6 173.6 29.1
95 5 3 -4 35.272 70.545 0.375 4.08 12 103.9 20.8
96 7 0 4 35.272 70.545 0.375 4.08 6 76.9 5.7
97 5 5 3 35.37 70.74 0.376 4.06 12 126.1 30.4
98 6 6 0 35.414 70.829 0.376 4.05 6 172.0 28.2
99 3 2 -5 35.793 71.586 0.38 3.96 12 85.1 13.5
100 6 2 4 35.837 71.674 0.38 3.95 12 76.1 10.8
101 10 1 0 35.978 71.956 0.381 3.92 12 233.0 100.4
102 8 3 2 36.083 72.167 0.382 3.9 12 107.6 21.3
103 7 5 -1 36.285 72.57 0.384 3.86 12 80.1 11.7
104 9 0 -3 36.495 72.989 0.386 3.82 6 52.8 2.5
105 9 0 3 36.495 72.989 0.386 3.82 6 81.5 6.0
106 10 0 -2 36.643 73.286 0.387 3.79 6 105.3 9.9
107 8 4 1 36.844 73.687 0.389 3.75 12 100.8 17.9
108 5 0 5 36.913 73.825 0.39 3.74 6 323.7 92.3
109 8 2 -3 37.052 74.104 0.391 3.71 12 116.1 23.6
110 8 2 3 37.052 74.104 0.391 3.71 12 47.6 4.0
111 9 3 0 37.096 74.191 0.392 3.7 12 144.9 36.6
112 9 2 -2 37.2 74.399 0.392 3.68 12 28.1 1.4
113 4 2 5 37.468 74.935 0.395 3.63 12 26.6 1.2
114 5 4 4 37.511 75.022 0.395 3.63 12 141.2 34.1
115 5 1 -5 38.02 76.039 0.4 3.54 12 78.2 10.2
116 8 0 -4 38.063 76.126 0.4 3.53 6 16.4 0.2
117 7 5 2 38.304 76.607 0.402 3.49 12 77.7 9.9
118 11 0 -1 38.501 77.002 0.404 3.46 6 209.5 35.8
119 7 2 -4 38.612 77.224 0.405 3.45 12 46.8 3.6
120 7 4 -3 38.706 77.413 0.406 3.43 12 55.5 5.0
121 7 4 3 38.706 77.413 0.406 3.43 12 59.9 5.8
122 8 4 -2 38.852 77.704 0.407 3.41 12 112.2 20.3
123 10 2 -1 39.048 78.097 0.409 3.38 12 78.9 9.9
124 4 3 -5 39.116 78.232 0.41 3.37 12 114.9 21.0
125 8 5 0 39.296 78.591 0.411 3.35 12 77.9 9.6
126 7 6 1 39.594 79.187 0.414 3.31 12 43.9 3.0
127 0 0 6 39.669 79.338 0.414 3.3 2 256.5 17.0
128 8 1 4 39.704 79.407 0.415 3.29 12 65.3 6.6
129 6 1 5 40.204 80.408 0.419 3.23 12 61.9 5.8
130 1 1 6 40.212 80.424 0.419 3.23 12 34.3 1.8
131 6 4 -4 40.246 80.493 0.419 3.22 12 68.7 7.2
132 11 0 2 40.484 80.967 0.421 3.2 6 20.6 0.3
133 9 4 -1 40.678 81.356 0.423 3.17 12 45.5 3.1
134 11 1 1 40.678 81.356 0.423 3.17 12 126.2 23.8
135 7 3 4 40.787 81.575 0.424 3.16 12 44.7 3.0
136 10 2 2 41.024 82.048 0.426 3.14 12 50.3 3.7
137 5 3 5 41.285 82.569 0.428 3.11 12 27.1 1.1
138 7 0 -5 41.285 82.569 0.428 3.11 6 35.1 0.9
139 3 0 -6 41.293 82.586 0.428 3.11 6 97.6 7.0
140 3 0 6 41.293 82.586 0.428 3.11 6 117.7 10.1
141 6 6 3 41.42 82.84 0.429 3.09 12 10.0 0.1
142 7 6 -2 41.563 83.126 0.431 3.08 12 30.4 1.3
143 10 3 1 41.756 83.513 0.432 3.06 12 106.5 16.4
144 6 2 -5 41.823 83.646 0.433 3.05 12 19.7 0.6
145 2 2 6 41.831 83.662 0.433 3.05 12 63.8 5.9
146 10 1 -3 41.958 83.916 0.434 3.04 12 14.0 0.3
147 10 1 3 41.958 83.916 0.434 3.04 12 173.8 43.3
148 12 0 0 42.0 84.0 0.434 3.04 6 74.2 3.9
149 7 7 0 42.537 85.074 0.439 2.99 6 32.8 0.8
150 11 2 0 42.537 85.074 0.439 2.99 12 50.8 3.6
151 9 4 2 42.637 85.275 0.44 2.98 12 73.3 7.6
152 11 1 -2 42.637 85.275 0.44 2.98 12 56.3 4.5
153 6 5 4 42.939 85.877 0.442 2.96 12 96.8 13.1
154 9 1 -4 42.939 85.877 0.442 2.96 12 85.3 10.2
155 9 3 -3 43.031 86.062 0.443 2.95 12 59.7 5.0
156 9 3 3 43.031 86.062 0.443 2.95 12 123.5 21.2
157 8 6 -1 43.366 86.732 0.446 2.93 12 60.6 5.1
158 5 4 -5 43.432 86.864 0.446 2.92 12 52.4 3.8
159 4 1 -6 43.44 86.88 0.446 2.92 12 69.2 6.6
160 4 1 6 43.44 86.88 0.446 2.92 12 32.1 1.4
161 10 3 -2 43.709 87.417 0.449 2.9 12 60.1 4.9
162 9 5 1 43.901 87.802 0.45 2.89 12 79.8 8.7
163 8 0 5 43.967 87.934 0.451 2.89 6 79.9 4.3
164 8 3 -4 44.009 88.018 0.451 2.88 12 51.0 3.5
165 10 4 0 44.143 88.286 0.452 2.88 12 38.8 2.0
166 7 2 5 44.502 89.004 0.455 2.85 12 88.0 10.4
167 3 3 6 44.51 89.02 0.455 2.85 12 102.4 14.1
168 10 0 4 44.544 89.087 0.455 2.85 6 166.2 18.6
169 12 1 -1 44.97 89.94 0.459 2.83 12 9.2 0.1
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 1 0 5.542 11.085 7.9755 9.1 1.3 1.3 5.6
2 1 0 1 6.899 13.798 6.41264 90.3 12.7 12.9 5.6
3 2 0 1 8.866 17.733 4.99756 173.6 24.3 24.7 5.6
4 3 0 0 9.63 19.26 4.60466 134.9 18.9 19.1 5.6
5 2 1 1 10.48 20.96 4.23485 450.0 63.1 63.8 5.6
6 2 2 0 11.137 22.275 3.98775 504.3 70.7 71.4 5.6
7 1 0 2 12.707 25.414 3.50176 333.5 46.8 47.1 5.6
8 3 1 1 13.148 26.296 3.38638 113.1 15.9 16.0 5.6
9 4 0 1 14.307 28.614 3.11704 26.0 3.6 3.7 5.6
10 4 1 0 14.805 29.61 3.01446 136.7 19.2 19.2 5.6
11 2 1 2 15.006 30.013 2.97491 599.4 84.0 84.4 5.6
12 3 2 1 15.386 30.772 2.90319 54.2 7.6 7.6 5.6
13 3 1 2 17.022 34.044 2.63126 49.9 7.0 7.0 5.7
14 5 0 1 17.362 34.725 2.58124 713.3 100.0 100.0 5.7
15 4 0 2 17.955 35.909 2.49878 15.2 2.1 2.1 5.7
16 4 2 1 18.28 36.559 2.45582 23.5 3.3 3.3 5.7
17 0 0 3 18.613 37.226 2.41333 58.2 8.2 8.1 5.7
18 3 2 2 18.847 37.694 2.38449 85.9 12.0 12.0 5.7
19 5 1 1 19.159 38.318 2.34707 159.2 22.3 22.2 5.7
20 1 1 3 19.479 38.959 2.3099 8.6 1.2 1.2 5.7
21 6 0 0 19.546 39.092 2.30233 29.6 4.1 4.1 5.7
22 5 0 2 20.532 41.064 2.19624 72.9 10.2 10.2 5.7
23 4 3 1 20.823 41.645 2.1669 98.7 13.8 13.7 5.7
24 3 0 3 21.122 42.244 2.13755 97.1 13.6 13.5 5.7
25 4 2 2 21.333 42.665 2.11742 66.1 9.3 9.2 5.7
26 2 2 3 21.905 43.811 2.06468 119.4 16.7 16.6 5.7
27 5 1 2 22.11 44.22 2.04653 303.2 42.5 42.1 5.7
28 6 1 1 22.384 44.768 2.02273 43.1 6.0 6.0 5.7
29 4 4 0 22.726 45.452 1.99387 37.7 5.3 5.2 5.7
30 4 3 2 23.603 47.206 1.92377 263.2 36.9 36.4 5.7
31 5 3 1 23.864 47.728 1.90396 16.6 2.3 2.3 5.7
32 4 1 3 24.133 48.267 1.88396 30.5 4.3 4.2 5.7
33 6 2 1 24.578 49.156 1.85192 57.4 8.1 7.9 5.7
34 7 1 0 24.897 49.794 1.82971 7.7 1.1 1.1 5.7
35 6 1 2 25.028 50.055 1.82075 9.4 1.3 1.3 5.7
36 1 0 4 25.417 50.834 1.79466 29.2 4.1 4.0 5.8
37 3 3 3 25.536 51.071 1.78689 26.2 3.7 3.6 5.8
38 2 0 4 26.1 52.2 1.75088 12.5 1.7 1.7 5.8
39 7 0 2 26.395 52.79 1.73269 14.6 2.0 2.0 5.8
40 5 4 1 26.636 53.271 1.71817 10.7 1.5 1.5 5.8
41 6 2 2 27.06 54.121 1.69319 25.8 3.6 3.5 5.8
42 6 0 3 27.542 55.083 1.66585 147.2 20.6 20.2 5.8
43 7 2 1 27.947 55.895 1.64358 131.5 18.4 18.0 5.8
44 4 0 4 28.717 57.433 1.60316 23.1 3.2 3.2 5.8
45 5 5 0 28.875 57.75 1.5951 146.0 20.5 19.9 5.8
46 5 4 2 28.993 57.987 1.58916 24.5 3.4 3.3 5.8
47 8 1 1 29.219 58.439 1.57794 18.5 2.6 2.5 5.8
48 3 2 4 29.346 58.693 1.57172 21.5 3.0 2.9 5.8
49 8 0 2 29.62 59.239 1.55852 7.5 1.0 1.0 5.8
50 6 4 1 29.843 59.685 1.54793 28.1 3.9 3.8 5.8
51 9 0 0 30.122 60.245 1.53489 36.8 5.2 5.0 5.8
52 7 2 2 30.238 60.475 1.52959 57.3 8.0 7.8 5.8
53 5 0 4 30.582 61.163 1.51402 126.5 17.7 17.2 5.8
54 8 2 0 30.734 61.469 1.50723 29.6 4.2 4.0 5.8
55 4 2 4 31.188 62.376 1.48746 25.8 3.6 3.5 5.8
56 8 1 2 31.452 62.904 1.47625 13.9 1.9 1.9 5.9
57 5 1 4 31.788 63.576 1.46224 146.2 20.5 19.8 5.9
58 7 1 3 31.891 63.782 1.45803 44.3 6.2 6.0 5.9
59 6 4 2 32.049 64.098 1.4516 34.2 4.8 4.6 5.9
60 1 0 5 32.335 64.671 1.44011 33.4 4.7 4.5 5.9
61 7 4 0 32.53 65.06 1.43244 38.3 5.4 5.2 5.9
62 6 5 1 32.851 65.703 1.41997 57.3 8.0 7.7 5.9
63 4 3 4 32.97 65.94 1.41544 90.2 12.6 12.2 5.9
64 6 3 3 33.071 66.141 1.41162 48.8 6.8 6.6 5.9
65 8 3 1 34.014 68.028 1.37699 11.8 1.7 1.6 5.9
66 10 0 1 34.588 69.176 1.35692 82.5 11.6 11.1 5.9
67 6 5 2 34.953 69.906 1.34451 25.2 3.5 3.4 5.9
68 4 0 5 35.228 70.456 1.33537 29.1 4.1 3.9 5.9
69 5 3 4 35.272 70.545 1.3339 26.5 3.7 3.5 5.9
70 5 5 3 35.37 70.74 1.3307 30.4 4.3 4.1 5.9
71 6 6 0 35.414 70.829 1.32925 28.2 4.0 3.8 5.9
72 3 2 5 35.793 71.586 1.31704 13.5 1.9 1.8 5.9
73 6 2 4 35.837 71.674 1.31563 10.8 1.5 1.4 5.9
74 10 1 0 35.978 71.956 1.31116 100.4 14.1 13.4 5.9
75 8 3 2 36.083 72.167 1.30786 21.3 3.0 2.8 5.9
76 7 5 1 36.285 72.57 1.30158 11.7 1.6 1.6 6.0
77 9 0 3 36.495 72.989 1.29514 8.5 1.2 1.1 6.0
78 10 0 2 36.643 73.286 1.29062 9.9 1.4 1.3 6.0
79 8 4 1 36.844 73.687 1.28459 17.9 2.5 2.4 6.0
80 5 0 5 36.913 73.825 1.28253 92.3 12.9 12.3 6.0
81 8 2 3 37.052 74.104 1.27839 27.5 3.9 3.7 6.0
82 9 3 0 37.096 74.191 1.2771 36.6 5.1 4.9 6.0
83 5 4 4 37.511 75.022 1.26501 34.1 4.8 4.5 6.0
84 5 1 5 38.02 76.039 1.2506 10.2 1.4 1.4 6.0
85 7 5 2 38.304 76.607 1.24273 9.9 1.4 1.3 6.0
86 11 0 1 38.501 77.002 1.23734 35.8 5.0 4.7 6.0
87 7 4 3 38.706 77.413 1.2318 10.8 1.5 1.4 6.0
88 8 4 2 38.852 77.704 1.22791 20.3 2.8 2.7 6.0
89 10 2 1 39.048 78.097 1.22271 9.9 1.4 1.3 6.0
90 4 3 5 39.116 78.232 1.22094 21.0 2.9 2.8 6.0
91 8 5 0 39.296 78.591 1.21625 9.6 1.3 1.3 6.0
92 0 0 6 39.669 79.338 1.20667 17.0 2.4 2.2 6.0
93 6 1 5 40.204 80.408 1.19329 7.6 1.1 1.0 6.0
94 6 4 4 40.246 80.493 1.19224 7.2 1.0 0.9 6.0
95 11 1 1 40.678 81.356 1.18176 26.9 3.8 3.5 6.1
96 3 0 6 41.293 82.586 1.16725 19.1 2.7 2.5 6.1
97 10 3 1 41.756 83.513 1.15664 16.4 2.3 2.1 6.1
98 10 1 3 41.958 83.916 1.15211 43.3 6.1 5.6 6.1
99 9 4 2 42.637 85.275 1.13719 12.0 1.7 1.6 6.1
100 6 5 4 42.939 85.877 1.13074 23.2 3.3 3.0 6.1
101 9 3 3 43.031 86.062 1.12879 26.2 3.7 3.4 6.1
102 4 1 6 43.44 86.88 1.12025 11.8 1.7 1.5 6.1
103 9 5 1 43.901 87.802 1.11085 8.7 1.2 1.1 6.2
104 3 3 6 44.51 89.02 1.09878 24.5 3.4 3.1 6.2
105 10 0 4 44.544 89.087 1.09812 18.6 2.6 2.4 6.2
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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