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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LIDDICOATITE
2, t-tourmaline, s-elbaite, DF
(Ca,Na)(Li,Al,Fe)(3)Al(6)[BO(3)](3)Si(6)O(18)(O,OH,F)(4)
Hexagonal R 3m Z = 3
R =0.019
4 .4 .11
Ref.Str.:
Rozhdestvenskaya I.V., Bronzova Y.M., Frank-Kamenetskaya O.V.,
Zolotarev A.A.,Kuznetsova L.G., Bannova I.I. (2008)
* Kristallogr., 53, 250-254
R: in origin - calcium-lithium-aluminum tourmaline
from the pegmatite vein in the Sangilen Upland (Tuva Republic), Russia.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 15.894 alpha = 90.0
b = 15.894 beta = 90.0
c = 7.115 gamma = 120.0
Unit cell volume (cub. angs.) = 1556.58
Molar volume ( cub.cm/mol.) = 312.53
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.2289 0.0 Ca = 0.62, Na = 0.32
2 0.1238 0.0619 0.6319 0.0 Al = 0.36, Li = 0.33, Fe = 0.31
3 0.2973 0.2605 0.6113 0.0 Al = 1.00
4 0.1922 0.1903 0.0 0.0 Si = 1.00
5 0.1094 0.2188 0.4533 0.0 B = 1.00
6 0.0921 0.1842 0.0727 0.0 O = 1.00
7 0.184 0.092 0.0947 0.0 O = 1.00
8 0.1968 0.1868 0.7754 0.0 O = 1.00
9 0.2859 0.2857 0.0813 0.0 O = 1.00
10 0.2097 0.2702 0.4408 0.0 O = 1.00
11 0.0 0.0 0.7861 0.0 F = 0.84, F = 0.0
12 0.0329 0.0165 0.797 0.0 OH = 0.05, OH = 0.0
13 0.06 0.12 0.4784 0.0 O = 1.00
14 0.2702 0.1351 0.5097 0.0 OH = 0.76, O = 0.24
15 0.252 0.126 0.415 0.0 H = 0.76, H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.2289
2 2 0.1238 0.0619 0.6319
3 3 0.2973 0.2605 0.6113
4 4 0.1922 0.1903 0.0
5 5 0.1094 0.2188 0.4533
6 6 0.0921 0.1842 0.0727
7 7 0.184 0.092 0.0947
8 8 0.1968 0.1868 0.7754
9 9 0.2859 0.2857 0.0813
10 10 0.2097 0.2702 0.4408
11 11 0.0 0.0 0.7861
12 12 0.0329 0.0165 0.797
13 13 0.06 0.12 0.4784
14 14 0.2702 0.1351 0.5097
15 15 0.252 0.126 0.415
16 2 0.9381 0.0619 0.6319
17 2 0.9381 0.8762 0.6319
18 3 0.7395 0.0368 0.6113
19 3 0.9632 0.7027 0.6113
20 4 0.8097 0.002 0.0
21 4 0.998 0.8078 0.0
22 5 0.7812 0.8906 0.4533
23 5 0.1094 0.8906 0.4533
24 6 0.8158 0.9079 0.0727
25 6 0.0921 0.9079 0.0727
26 7 0.908 0.092 0.0947
27 7 0.908 0.816 0.0947
28 8 0.8132 0.01 0.7754
29 8 0.99 0.8032 0.7754
30 9 0.7143 0.0002 0.0813
31 9 0.9998 0.7141 0.0813
32 10 0.7298 0.9395 0.4408
33 10 0.0605 0.7903 0.4408
34 12 0.9835 0.0164 0.797
35 12 0.9836 0.9671 0.797
36 13 0.88 0.94 0.4784
37 13 0.06 0.94 0.4784
38 14 0.8649 0.1351 0.5097
39 14 0.8649 0.7298 0.5097
40 15 0.874 0.126 0.415
41 15 0.874 0.748 0.415
42 1 0.6667 0.3333 0.5622
43 1 0.3333 0.6667 0.8956
44 2 0.6048 0.3952 0.9652
45 2 0.2714 0.5429 0.2986
46 3 0.4062 0.3702 0.9446
47 3 0.2965 0.3693 0.278
48 4 0.4764 0.3353 0.3333
49 4 0.3314 0.4744 0.6667
50 5 0.4479 0.2239 0.7866
51 5 0.4427 0.5573 0.12
52 6 0.4825 0.2412 0.406
53 6 0.4254 0.5746 0.7394
54 7 0.5747 0.4253 0.428
55 7 0.2413 0.4827 0.7614
56 8 0.4799 0.3433 0.1087
57 8 0.3233 0.4699 0.4421
58 9 0.381 0.3335 0.4146
59 9 0.3331 0.3808 0.748
60 10 0.3965 0.2728 0.7741
61 10 0.3938 0.457 0.1075
62 11 0.6667 0.3333 0.1194
63 11 0.3333 0.6667 0.4528
64 12 0.6502 0.3497 0.1303
65 12 0.3169 0.6338 0.4637
66 13 0.5467 0.2733 0.8117
67 13 0.3933 0.6067 0.1451
68 14 0.5316 0.4684 0.843
69 14 0.1982 0.3965 0.1764
70 15 0.5407 0.4593 0.7483
71 15 0.2073 0.4147 0.0817
72 2 0.6048 0.2096 0.9652
73 2 0.4571 0.7286 0.2986
74 2 0.7905 0.3952 0.9652
75 2 0.2714 0.7285 0.2986
76 3 0.6298 0.036 0.9446
77 3 0.6307 0.9272 0.278
78 3 0.964 0.5938 0.9446
79 3 0.0728 0.7035 0.278
80 4 0.6647 0.1411 0.3333
81 4 0.5255 0.8569 0.6667
82 4 0.8589 0.5236 0.3333
83 4 0.1431 0.6686 0.6667
84 5 0.7761 0.2239 0.7866
85 5 0.4427 0.8855 0.12
86 5 0.7761 0.5521 0.7866
87 5 0.1145 0.5572 0.12
88 6 0.7588 0.2412 0.406
89 6 0.4254 0.8509 0.7394
90 6 0.7588 0.5175 0.406
91 6 0.1491 0.5745 0.7394
92 7 0.5747 0.1493 0.428
93 7 0.5173 0.7587 0.7614
94 7 0.8507 0.4253 0.428
95 7 0.2413 0.7587 0.7614
96 8 0.6567 0.1365 0.1087
97 8 0.5301 0.8535 0.4421
98 8 0.8635 0.5201 0.1087
99 8 0.1465 0.6767 0.4421
100 9 0.6665 0.0474 0.4146
101 9 0.6192 0.9524 0.748
102 9 0.9526 0.619 0.4146
103 9 0.0476 0.6668 0.748
104 10 0.7272 0.1236 0.7741
105 10 0.543 0.9369 0.1075
106 10 0.8764 0.6035 0.7741
107 10 0.0631 0.6061 0.1075
108 12 0.6503 0.3004 0.1303
109 12 0.3662 0.6832 0.4637
110 12 0.6996 0.3498 0.1303
111 12 0.3168 0.6831 0.4637
112 13 0.7267 0.2733 0.8117
113 13 0.3933 0.7867 0.1451
114 13 0.7267 0.4533 0.8117
115 13 0.2133 0.6066 0.1451
116 14 0.5316 0.0631 0.843
117 14 0.6035 0.8018 0.1764
118 14 0.9369 0.4684 0.843
119 14 0.1982 0.8018 0.1764
120 15 0.5407 0.0813 0.7483
121 15 0.5853 0.7927 0.0817
122 15 0.9187 0.4593 0.7483
123 15 0.2073 0.7926 0.0817
124 3 0.2973 0.0368 0.6113
125 4 0.1922 0.002 0.0
126 8 0.1968 0.01 0.7754
127 9 0.2859 0.0002 0.0813
128 10 0.2097 0.9395 0.4408
129 3 0.7395 0.7027 0.6113
130 3 0.9632 0.2605 0.6113
131 4 0.8097 0.8078 0.0
132 4 0.998 0.1903 0.0
133 8 0.8132 0.8032 0.7754
134 8 0.99 0.1868 0.7754
135 9 0.7143 0.7141 0.0813
136 9 0.9998 0.2857 0.0813
137 10 0.7298 0.7903 0.4408
138 10 0.0605 0.2702 0.4408
139 3 0.4062 0.036 0.9446
140 3 0.2965 0.9272 0.278
141 4 0.4764 0.1411 0.3333
142 4 0.3314 0.8569 0.6667
143 8 0.4799 0.1365 0.1087
144 8 0.3233 0.8535 0.4421
145 9 0.381 0.0474 0.4146
146 9 0.3331 0.9524 0.748
147 10 0.3965 0.1236 0.7741
148 10 0.3938 0.9369 0.1075
149 3 0.6298 0.5938 0.9446
150 3 0.6307 0.7035 0.278
151 3 0.964 0.3702 0.9446
152 3 0.0728 0.3693 0.278
153 4 0.6647 0.5236 0.3333
154 4 0.5255 0.6686 0.6667
155 4 0.8589 0.3353 0.3333
156 4 0.1431 0.4744 0.6667
157 8 0.6567 0.5201 0.1087
158 8 0.5301 0.6767 0.4421
159 8 0.8635 0.3433 0.1087
160 8 0.1465 0.4699 0.4421
161 9 0.6665 0.619 0.4146
162 9 0.6192 0.6669 0.748
163 9 0.9526 0.3335 0.4146
164 9 0.0476 0.3808 0.748
165 10 0.7272 0.6035 0.7741
166 10 0.543 0.6062 0.1075
167 10 0.8764 0.2728 0.7741
168 10 0.0631 0.457 0.1075
X-ray density (g/cm cub.) = 3.15
MU (1/cm) = 146.082 Mass attenuation coefficient (cm**2/g) = 46.306
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Na 2.928 9
2.7683 6
2.7067 7
2.4248 13
2.7683 6
2.7684 6
2.7066 7
2.7067 7
2.4248 13
2.4249 13
2 Al ,Li ,Fe 2.64 9
2.0066 8
2.0266 11
1.7161 12
2.0024 13
2.1948 14
2.2939 12
2.2929 12
2.0025 13
2.0067 8
3 Al 2.364 6
1.8486 8
1.9107 10
1.9548 14
1.8785 9
1.9584 9
1.885 10
4 Si 2.148 4
1.6298 6
1.645 7
1.6019 8
1.6105 9
5 B 1.92 3
1.3836 10
1.3716 13
1.3836 10
6 O 3.312 13
2.5389 7
2.6789 8
2.6693 9
3.1091 10
3.2537 11
3.0545 12
3.0188 13
2.5389 7
3.0557 12
3.0133 14
2.6789 8
2.6693 9
3.1091 10
7 O 3.312 8
2.5389 6
2.677 8
2.6691 9
2.9685 12
3.1822 14
2.5389 6
2.677 8
2.6691 9
8 O 3.312 13
2.6789 6
2.677 7
2.6434 9
2.6823 10
3.0525 11
2.6618 12
2.8305 13
2.5629 14
3.1098 12
2.749 9
2.757 10
2.8101 8
3.2868 8
9 O 3.312 10
2.6693 6
2.6691 7
2.6434 8
2.7878 10
2.749 8
2.7087 9
2.7087 9
2.875 10
2.3911 10
2.8198 14
10 O 3.312 10
3.1091 6
2.6823 8
2.7878 9
2.3983 13
2.8001 14
2.757 8
2.3911 9
2.875 9
2.8225 14
2.3713 10
11 F ,F 3.276 15
3.2537 6
3.0525 8
0.4594 12
2.7425 13
3.2537 6
3.2538 6
3.0524 8
3.0526 8
0.4593 12
0.4594 12
2.7425 13
2.7426 13
3.0525 8
3.0524 8
3.0526 8
12 OH ,OH 3.36 13
3.0545 6
2.9685 7
2.6618 8
0.4594 11
2.7059 13
3.0557 6
3.1098 8
0.7843 12
0.7843 12
3.0932 13
2.7068 13
2.6626 8
3.1082 8
13 O 3.312 13
3.0188 6
2.8305 8
2.3983 10
2.7425 11
2.7059 12
3.2353 14
2.7068 12
3.0932 12
2.861 13
2.861 13
3.2352 14
2.8305 8
2.3984 10
14 OH ,O 3.36 12
3.1822 7
2.5629 8
2.8001 10
3.2353 13
3.2352 13
3.0133 6
2.8198 9
2.8224 10
2.5629 8
2.8001 10
2.8198 9
2.8224 10
15 H ,H 1.68 1
0.7189 14
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 5.562 11.124 0.063 209.91 6 3.4 0.6
2 1 0 1 7.0 14.0 0.079 131.7 6 57.6 108.1
3 2 0 -1 8.958 17.916 0.101 79.55 6 93.8 173.3
4 3 0 0 9.665 19.329 0.109 68.04 6 101.1 172.4
5 2 1 1 10.569 21.138 0.119 56.54 12 125.5 441.2
6 2 2 0 11.178 22.356 0.126 50.33 6 196.2 479.6
7 1 0 -2 12.923 25.846 0.145 37.13 6 190.4 333.3
8 3 1 -1 13.237 26.474 0.149 35.29 12 78.2 106.9
9 2 0 2 14.107 28.215 0.158 30.83 6 19.9 3.0
10 4 0 1 14.398 28.795 0.161 29.52 6 59.5 25.9
11 4 1 0 14.859 29.718 0.166 27.6 12 103.3 145.8
12 2 1 -2 15.207 30.414 0.17 26.26 12 216.9 611.9
13 3 2 1 15.478 30.957 0.173 25.28 12 71.5 63.9
14 3 3 0 16.905 33.809 0.189 20.89 6 32.2 5.4
15 3 1 2 17.215 34.43 0.192 20.08 12 73.6 53.9
16 5 0 -1 17.459 34.917 0.195 19.48 6 408.9 806.6
17 4 0 -2 18.145 36.291 0.202 17.9 6 59.7 15.8
18 4 2 -1 18.378 36.756 0.205 17.4 12 57.5 28.5
19 0 0 3 18.953 37.905 0.211 16.26 2 218.5 64.1
20 3 2 -2 19.036 38.072 0.212 16.11 12 117.5 110.2
21 5 1 1 19.26 38.519 0.214 15.7 12 142.4 157.7
22 6 0 0 19.619 39.238 0.218 15.07 6 87.9 28.8
23 1 1 3 19.812 39.625 0.22 14.74 12 35.6 9.3
24 5 2 0 20.455 40.911 0.227 13.73 12 32.2 7.1
25 5 0 2 20.72 41.44 0.23 13.34 6 152.4 76.7
26 4 3 1 20.928 41.856 0.232 13.05 12 138.9 124.6
27 3 0 -3 21.445 42.89 0.237 12.35 6 112.7 38.8
28 3 0 3 21.445 42.89 0.237 12.35 6 133.6 54.6
29 4 2 2 21.521 43.041 0.238 12.26 12 113.6 78.4
30 2 2 3 22.225 44.449 0.246 11.4 12 153.2 132.5
31 5 1 -2 22.298 44.596 0.246 11.31 12 245.9 338.9
32 6 1 -1 22.495 44.989 0.248 11.09 12 105.7 61.4
33 4 4 0 22.812 45.624 0.252 10.75 6 123.3 40.4
34 4 3 -2 23.793 47.585 0.262 9.77 12 234.8 266.9
35 5 3 -1 23.98 47.959 0.264 9.6 12 43.5 9.0
36 7 0 1 23.98 47.959 0.264 9.6 6 51.8 6.4
37 4 1 -3 24.445 48.89 0.269 9.19 12 83.7 31.9
38 4 1 3 24.445 48.89 0.269 9.19 12 29.2 3.9
39 6 2 1 24.696 49.393 0.271 8.98 12 117.7 61.6
40 7 1 0 24.992 49.984 0.274 8.74 12 38.4 6.4
41 6 1 2 25.219 50.438 0.277 8.56 12 49.4 10.3
42 3 3 3 25.845 51.69 0.283 8.09 12 99.4 39.6
43 1 0 4 25.89 51.78 0.283 8.06 6 108.3 23.4
44 6 3 0 26.371 52.741 0.288 7.73 12 17.2 1.1
45 2 0 -4 26.569 53.138 0.29 7.6 6 82.7 12.9
46 5 3 2 26.589 53.178 0.291 7.59 12 31.2 3.7
47 7 0 -2 26.589 53.178 0.291 7.59 6 67.1 8.5
48 5 4 1 26.761 53.523 0.292 7.48 12 47.9 8.5
49 2 1 4 27.236 54.472 0.297 7.18 12 22.8 1.9
50 6 2 -2 27.255 54.511 0.297 7.17 12 96.4 33.0
51 8 0 -1 27.425 54.851 0.299 7.07 6 4.7 0.0
52 6 0 -3 27.849 55.698 0.303 6.83 6 272.8 125.9
53 6 0 3 27.849 55.698 0.303 6.83 6 162.8 44.8
54 7 2 -1 28.078 56.157 0.306 6.7 12 199.9 132.7
55 5 2 -3 28.496 56.991 0.31 6.48 12 18.4 1.1
56 5 2 3 28.496 56.991 0.31 6.48 12 26.4 2.2
57 3 1 -4 28.538 57.076 0.31 6.46 12 32.1 3.3
58 5 5 0 28.989 57.977 0.315 6.24 6 327.4 165.5
59 4 0 4 29.175 58.35 0.316 6.15 6 136.4 28.3
60 5 4 -2 29.194 58.387 0.317 6.14 12 102.2 31.7
61 8 1 1 29.356 58.712 0.318 6.06 12 78.8 18.6
62 3 2 4 29.803 59.606 0.323 5.86 12 80.9 19.0
63 8 0 2 29.821 59.643 0.323 5.85 6 74.7 8.1
64 6 4 -1 29.982 59.963 0.324 5.78 12 105.3 31.8
65 9 0 0 30.242 60.483 0.327 5.67 6 176.3 43.7
66 4 4 3 30.382 60.765 0.328 5.61 12 27.5 2.1
67 7 2 2 30.441 60.883 0.329 5.59 12 145.1 58.3
68 7 3 1 30.6 61.199 0.33 5.52 12 59.6 9.7
69 8 2 0 30.857 61.713 0.333 5.42 12 107.5 31.0
70 5 0 -4 31.036 62.072 0.335 5.35 6 321.0 136.6
71 4 2 -4 31.642 63.284 0.341 5.13 12 114.8 33.5
72 8 1 -2 31.66 63.319 0.341 5.12 12 87.8 19.5
73 7 1 -3 32.202 64.404 0.346 4.94 12 129.4 41.0
74 7 1 3 32.202 64.404 0.346 4.94 12 75.8 14.1
75 5 1 4 32.241 64.483 0.346 4.93 12 253.8 157.1
76 6 4 2 32.259 64.518 0.346 4.92 12 126.5 39.0
77 7 4 0 32.661 65.322 0.35 4.79 12 134.9 43.2
78 7 3 -2 32.852 65.705 0.352 4.73 12 39.5 3.6
79 1 0 -5 32.969 65.939 0.353 4.69 6 178.5 37.0
80 6 5 1 33.004 66.008 0.354 4.68 12 143.4 47.7
81 9 1 -1 33.004 66.008 0.354 4.68 12 89.6 18.6
82 6 3 -3 33.384 66.769 0.357 4.57 12 73.2 12.1
83 6 3 3 33.384 66.769 0.357 4.57 12 139.7 44.2
84 4 3 4 33.423 66.846 0.358 4.56 12 212.7 102.1
85 2 0 5 33.556 67.113 0.359 4.52 6 53.5 3.2
86 2 1 -5 34.138 68.276 0.364 4.36 12 23.0 1.1
87 8 3 -1 34.172 68.345 0.365 4.35 12 81.1 14.2
88 6 1 -4 34.584 69.168 0.368 4.25 12 25.0 1.3
89 10 0 1 34.749 69.498 0.37 4.21 6 305.2 97.0
90 6 5 -2 35.175 70.35 0.374 4.1 12 102.2 21.2
91 9 1 2 35.175 70.35 0.374 4.1 12 54.2 6.0
92 3 1 5 35.288 70.576 0.375 4.08 12 47.9 4.6
93 9 2 1 35.322 70.644 0.375 4.07 12 47.0 4.5
94 6 6 0 35.561 71.121 0.378 4.02 6 195.4 37.9
95 5 5 3 35.69 71.38 0.379 3.99 12 131.4 34.1
96 5 3 -4 35.728 71.455 0.379 3.98 12 109.4 23.6
97 7 0 4 35.728 71.455 0.379 3.98 6 88.1 7.6
98 4 0 -5 35.857 71.714 0.38 3.95 6 188.7 34.8
99 10 1 0 36.128 72.255 0.383 3.89 12 244.3 115.0
100 6 2 4 36.294 72.587 0.384 3.86 12 73.5 10.3
101 8 3 2 36.31 72.62 0.384 3.85 12 119.4 27.2
102 3 2 -5 36.422 72.844 0.385 3.83 12 80.2 12.2
103 7 5 -1 36.455 72.911 0.386 3.83 12 82.7 13.0
104 9 0 -3 36.819 73.638 0.389 3.75 6 51.2 2.4
105 9 0 3 36.819 73.638 0.389 3.75 6 85.6 6.8
106 10 0 -2 36.873 73.745 0.389 3.74 6 107.2 10.7
107 8 4 1 37.017 74.034 0.391 3.72 12 103.2 19.6
108 9 3 0 37.251 74.502 0.393 3.67 12 132.5 32.0
109 8 2 -3 37.378 74.757 0.394 3.65 12 119.6 25.9
110 8 2 3 37.378 74.757 0.394 3.65 12 48.4 4.2
111 9 2 -2 37.432 74.863 0.395 3.64 12 32.8 1.9
112 5 0 5 37.542 75.085 0.396 3.62 6 333.6 99.8
113 5 4 4 37.972 75.943 0.399 3.55 12 151.5 40.4
114 4 2 5 38.098 76.196 0.401 3.53 12 27.2 1.3
115 8 0 -4 38.525 77.05 0.404 3.46 6 15.9 0.2
116 7 5 2 38.541 77.083 0.404 3.46 12 82.8 11.7
117 5 1 -5 38.651 77.302 0.405 3.44 12 80.2 11.0
118 11 0 -1 38.683 77.367 0.406 3.44 6 221.0 41.6
119 7 4 -3 39.04 78.08 0.409 3.38 12 67.5 7.6
120 7 4 3 39.04 78.08 0.409 3.38 12 61.4 6.3
121 7 2 -4 39.076 78.153 0.409 3.38 12 57.5 5.5
122 8 4 -2 39.093 78.185 0.409 3.38 12 109.4 20.0
123 10 2 -1 39.234 78.468 0.411 3.36 12 89.8 13.4
124 8 5 0 39.464 78.928 0.413 3.32 12 69.2 7.9
125 4 3 -5 39.75 79.5 0.415 3.29 12 112.3 20.5
126 7 6 1 39.782 79.565 0.415 3.28 12 55.4 5.0
127 8 1 4 40.172 80.344 0.419 3.23 12 61.5 6.1
128 0 0 6 40.509 81.018 0.422 3.19 2 266.7 18.8
129 6 4 -4 40.717 81.435 0.423 3.17 12 73.2 8.4
130 11 0 2 40.733 81.467 0.424 3.17 6 32.5 0.8
131 6 1 5 40.841 81.683 0.424 3.16 12 75.3 8.9
132 9 4 -1 40.873 81.747 0.425 3.15 12 52.6 4.3
133 11 1 1 40.873 81.747 0.425 3.15 12 139.0 30.2
134 1 1 6 41.053 82.107 0.426 3.13 12 45.7 3.2
135 7 3 4 41.261 82.522 0.428 3.11 12 43.3 2.9
136 10 2 2 41.277 82.554 0.428 3.11 12 59.5 5.4
137 6 6 3 41.767 83.535 0.432 3.06 12 14.1 0.3
138 7 6 -2 41.819 83.638 0.433 3.06 12 31.1 1.5
139 5 3 5 41.927 83.853 0.434 3.05 12 23.0 0.8
140 7 0 -5 41.927 83.853 0.434 3.05 6 26.7 0.5
141 10 3 1 41.959 83.917 0.434 3.04 12 113.2 19.3
142 3 0 -6 42.138 84.275 0.435 3.03 6 93.4 6.5
143 3 0 6 42.138 84.275 0.435 3.03 6 131.0 12.9
144 12 0 0 42.185 84.371 0.436 3.02 6 78.8 4.6
145 10 1 -3 42.309 84.617 0.437 3.01 12 13.3 0.3
146 10 1 3 42.309 84.617 0.437 3.01 12 175.8 46.1
147 6 2 -5 42.468 84.935 0.438 3.0 12 24.6 0.9
148 2 2 6 42.678 85.356 0.44 2.98 12 60.2 5.4
149 7 7 0 42.726 85.452 0.44 2.98 6 50.7 1.9
150 11 2 0 42.726 85.452 0.44 2.98 12 56.9 4.8
151 9 4 2 42.9 85.801 0.442 2.96 12 74.9 8.2
152 11 1 -2 42.9 85.801 0.442 2.96 12 66.2 6.4
153 9 3 -3 43.388 86.777 0.446 2.93 12 72.4 7.6
154 9 3 3 43.388 86.777 0.446 2.93 12 129.8 24.4
155 6 5 4 43.424 86.848 0.446 2.92 12 95.9 13.3
156 9 1 -4 43.424 86.848 0.446 2.92 12 83.3 10.0
157 8 6 -1 43.579 87.157 0.447 2.91 12 59.8 5.2
158 10 3 -2 43.979 87.957 0.451 2.89 12 54.6 4.3
159 5 4 -5 44.086 88.171 0.452 2.88 12 60.9 5.3
160 9 5 1 44.117 88.235 0.452 2.88 12 85.0 10.3
161 4 1 -6 44.295 88.591 0.453 2.87 12 69.0 6.8
162 4 1 6 44.295 88.591 0.453 2.87 12 30.6 1.3
163 10 4 0 44.343 88.686 0.454 2.86 12 45.7 3.0
164 8 3 -4 44.501 89.003 0.455 2.85 12 50.2 3.6
165 8 0 5 44.624 89.248 0.456 2.85 6 78.4 4.3
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 7.0 14.0 6.32053 108.1 13.4 13.6 5.6
2 2 0 1 8.958 17.916 4.94674 173.3 21.5 21.8 5.6
3 3 0 0 9.665 19.329 4.5882 172.4 21.4 21.6 5.6
4 2 1 1 10.569 21.138 4.1996 441.2 54.7 55.3 5.6
5 2 2 0 11.178 22.356 3.9735 479.6 59.5 60.1 5.6
6 1 0 2 12.923 25.846 3.44432 333.3 41.3 41.6 5.6
7 3 1 1 13.237 26.474 3.36397 106.9 13.3 13.4 5.6
8 4 0 1 14.398 28.795 3.09786 25.9 3.2 3.2 5.6
9 4 1 0 14.859 29.718 3.00368 145.8 18.1 18.2 5.6
10 2 1 2 15.207 30.414 2.93659 611.9 75.9 76.2 5.6
11 3 2 1 15.478 30.957 2.88631 63.9 7.9 8.0 5.6
12 3 1 2 17.215 34.43 2.60264 53.9 6.7 6.7 5.7
13 5 0 1 17.459 34.917 2.56744 806.6 100.0 100.0 5.7
14 4 0 2 18.145 36.291 2.47337 15.8 2.0 2.0 5.7
15 4 2 1 18.378 36.756 2.44311 28.5 3.5 3.5 5.7
16 0 0 3 18.953 37.905 2.37167 64.1 7.9 7.9 5.7
17 3 2 2 19.036 38.072 2.36163 110.2 13.7 13.6 5.7
18 5 1 1 19.26 38.519 2.33524 157.7 19.5 19.5 5.7
19 6 0 0 19.619 39.238 2.2941 28.8 3.6 3.6 5.7
20 1 1 3 19.812 39.625 2.27262 9.3 1.2 1.1 5.7
21 5 0 2 20.72 41.44 2.17718 76.7 9.5 9.4 5.7
22 4 3 1 20.928 41.856 2.15645 124.6 15.5 15.3 5.7
23 3 0 3 21.445 42.89 2.10684 93.4 11.6 11.5 5.7
24 4 2 2 21.521 43.041 2.0998 78.4 9.7 9.6 5.7
25 2 2 3 22.225 44.449 2.03649 132.5 16.4 16.3 5.7
26 5 1 2 22.298 44.596 2.03013 338.9 42.0 41.6 5.7
27 6 1 1 22.495 44.989 2.01329 61.4 7.6 7.5 5.7
28 4 4 0 22.812 45.624 1.98675 40.4 5.0 5.0 5.7
29 4 3 2 23.793 47.585 1.90935 266.9 33.1 32.7 5.7
30 5 3 1 23.98 47.959 1.89532 15.4 1.9 1.9 5.7
31 4 1 3 24.445 48.89 1.86138 35.8 4.4 4.4 5.7
32 6 2 1 24.696 49.393 1.84361 61.6 7.6 7.5 5.7
33 6 1 2 25.219 50.438 1.80784 10.3 1.3 1.3 5.8
34 3 3 3 25.845 51.69 1.76696 39.6 4.9 4.8 5.8
35 1 0 4 25.89 51.78 1.76408 23.4 2.9 2.9 5.8
36 2 0 4 26.569 53.138 1.72216 25.0 3.1 3.0 5.8
37 5 4 1 26.761 53.523 1.71068 8.5 1.1 1.0 5.8
38 6 2 2 27.255 54.511 1.68198 34.9 4.3 4.2 5.8
39 6 0 3 27.849 55.698 1.64891 170.7 21.2 20.7 5.8
40 7 2 1 28.078 56.157 1.63653 132.7 16.4 16.1 5.8
41 5 5 0 28.989 57.977 1.5894 165.5 20.5 20.0 5.8
42 5 4 2 29.194 58.387 1.57921 60.0 7.4 7.2 5.8
43 8 1 1 29.356 58.712 1.57125 18.6 2.3 2.2 5.8
44 3 2 4 29.803 59.606 1.5498 27.1 3.4 3.3 5.8
45 6 4 1 29.982 59.963 1.54141 31.8 3.9 3.8 5.8
46 9 0 0 30.242 60.483 1.5294 43.7 5.4 5.3 5.8
47 7 2 2 30.441 60.883 1.52032 58.3 7.2 7.0 5.8
48 7 3 1 30.6 61.199 1.51321 9.7 1.2 1.2 5.8
49 8 2 0 30.857 61.713 1.50184 31.0 3.8 3.7 5.8
50 5 0 4 31.036 62.072 1.49402 136.6 16.9 16.4 5.8
51 4 2 4 31.642 63.284 1.46829 53.0 6.6 6.4 5.9
52 7 1 3 32.202 64.404 1.44544 55.0 6.8 6.6 5.9
53 5 1 4 32.241 64.483 1.44386 196.1 24.3 23.4 5.9
54 7 4 0 32.661 65.322 1.42732 43.2 5.3 5.2 5.9
55 1 0 5 32.969 65.939 1.41546 37.0 4.6 4.4 5.9
56 6 5 1 33.004 66.008 1.41414 66.3 8.2 7.9 5.9
57 6 3 3 33.384 66.769 1.39987 56.3 7.0 6.7 5.9
58 4 3 4 33.423 66.846 1.39843 102.1 12.7 12.2 5.9
59 8 3 1 34.172 68.345 1.37138 14.2 1.8 1.7 5.9
60 10 0 1 34.749 69.498 1.3514 97.0 12.0 11.5 5.9
61 6 5 2 35.175 70.35 1.33712 27.2 3.4 3.2 5.9
62 6 6 0 35.561 71.121 1.3245 37.9 4.7 4.5 5.9
63 5 5 3 35.69 71.38 1.32033 34.1 4.2 4.0 5.9
64 5 3 4 35.728 71.455 1.31912 31.2 3.9 3.7 5.9
65 4 0 5 35.857 71.714 1.315 34.8 4.3 4.1 5.9
66 10 1 0 36.128 72.255 1.30648 115.0 14.3 13.6 5.9
67 8 3 2 36.31 72.62 1.3008 37.5 4.7 4.4 6.0
68 3 2 5 36.422 72.844 1.29736 12.2 1.5 1.4 6.0
69 7 5 1 36.455 72.911 1.29634 13.0 1.6 1.5 6.0
70 9 0 3 36.819 73.638 1.28532 9.2 1.1 1.1 6.0
71 10 0 2 36.873 73.745 1.28372 10.7 1.3 1.3 6.0
72 8 4 1 37.017 74.034 1.27943 19.6 2.4 2.3 6.0
73 9 3 0 37.251 74.502 1.27254 32.0 4.0 3.8 6.0
74 8 2 3 37.378 74.757 1.26884 30.1 3.7 3.5 6.0
75 5 0 5 37.542 75.085 1.26411 99.8 12.4 11.7 6.0
76 5 4 4 37.972 75.943 1.25194 40.4 5.0 4.7 6.0
77 7 5 2 38.541 77.083 1.23624 11.7 1.5 1.4 6.0
78 5 1 5 38.651 77.302 1.23329 11.0 1.4 1.3 6.0
79 11 0 1 38.683 77.367 1.23241 41.6 5.2 4.9 6.0
80 7 4 3 39.04 78.08 1.22293 14.0 1.7 1.6 6.0
81 8 4 2 39.093 78.185 1.22155 25.6 3.2 3.0 6.0
82 10 2 1 39.234 78.468 1.21786 13.4 1.7 1.6 6.0
83 4 3 5 39.75 79.5 1.20462 20.5 2.5 2.4 6.0
84 0 0 6 40.509 81.018 1.18583 18.8 2.3 2.2 6.1
85 6 4 4 40.717 81.435 1.18082 9.2 1.1 1.1 6.1
86 6 1 5 40.841 81.683 1.17786 8.9 1.1 1.0 6.1
87 11 1 1 40.873 81.747 1.1771 34.5 4.3 4.0 6.1
88 10 2 2 41.277 82.554 1.16762 8.3 1.0 1.0 6.1
89 10 3 1 41.959 83.917 1.15209 19.3 2.4 2.2 6.1
90 3 0 6 42.138 84.275 1.14811 19.4 2.4 2.2 6.1
91 10 1 3 42.309 84.617 1.14434 46.1 5.7 5.3 6.1
92 9 4 2 42.9 85.801 1.13156 14.7 1.8 1.7 6.1
93 9 3 3 43.388 86.777 1.12132 32.0 4.0 3.7 6.1
94 6 5 4 43.424 86.848 1.12058 23.4 2.9 2.7 6.1
95 9 5 1 44.117 88.235 1.10652 10.3 1.3 1.2 6.2
96 4 1 6 44.295 88.591 1.10299 8.1 1.0 0.9 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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