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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CHLOROBARTONITE
1
K(6)Fe(24)S(26)(Cl,S)
Tetragonal I 4/mmm Z = 2
R =0.02 NR =447
24 .6 .1904
Ref.Str.:
V.N. Yakovenchuk, Y.A. Pakhomovsky, Y.P. Melnikov, G.Yu. Ivanchuk,
S.V. Krivovichev, P.C. Beirus (2003)
* Canad. Mineral., 41, 503-511
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.381 alpha = 90.0
b = 10.381 beta = 90.0
c = 20.614 gamma = 90.0
Unit cell volume (cub. angs.) = 2221.47
Molar volume ( cub.cm/mol.) = 669.04
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2958 0.0 0.0 0.0 K = 1.00
2 0.0 0.0 0.1532 0.0 K = 1.00
3 0.1308 0.368 0.1839 0.0 Fe = 1.00
4 0.3686 0.3686 0.0662 0.0 Fe = 1.00
5 0.2276 0.2276 0.1139 0.0 S = 1.00
6 0.0 0.2472 0.2514 0.0 S = 1.00
7 0.2468 0.5 0.0 0.0 S = 1.00
8 0.0 0.5 0.1225 0.0 S = 1.00
9 0.0 0.0 0.3726 0.0 S = 1.00
10 0.0 0.0 0.0 0.0 Cl = 0.69, S = 0.07
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2958 0.0 0.0
2 2 0.0 0.0 0.1532
3 3 0.1308 0.368 0.1839
4 4 0.3686 0.3686 0.0662
5 5 0.2276 0.2276 0.1139
6 6 0.0 0.2472 0.2514
7 7 0.2468 0.5 0.0
8 8 0.0 0.5 0.1225
9 9 0.0 0.0 0.3726
10 10 0.0 0.0 0.0
11 1 0.0 0.2958 0.0
12 1 0.7042 0.0 0.0
13 1 0.0 0.7042 0.0
14 3 0.632 0.1308 0.1839
15 3 0.8692 0.632 0.1839
16 3 0.368 0.8692 0.1839
17 4 0.6314 0.3686 0.0662
18 4 0.6314 0.6314 0.0662
19 4 0.3686 0.6314 0.0662
20 5 0.7724 0.2276 0.1139
21 5 0.7724 0.7724 0.1139
22 5 0.2276 0.7724 0.1139
23 6 0.7528 0.0 0.2514
24 6 0.0 0.7528 0.2514
25 6 0.2472 0.0 0.2514
26 7 0.5 0.2468 0.0
27 7 0.7532 0.5 0.0
28 7 0.5 0.7532 0.0
29 8 0.5 0.0 0.1225
30 3 0.8692 0.368 0.1839
31 3 0.368 0.1308 0.1839
32 3 0.1308 0.632 0.1839
33 3 0.632 0.8692 0.1839
34 1 0.2042 0.5 0.5
35 2 0.5 0.5 0.6532
36 3 0.3692 0.132 0.6839
37 4 0.1314 0.1314 0.5662
38 5 0.2724 0.2724 0.6139
39 6 0.5 0.2528 0.7514
40 7 0.2532 0.0 0.5
41 8 0.5 0.0 0.6225
42 9 0.5 0.5 0.8726
43 10 0.5 0.5 0.5
44 1 0.5 0.2042 0.5
45 1 0.7958 0.5 0.5
46 1 0.5 0.7958 0.5
47 3 0.868 0.3692 0.6839
48 3 0.6308 0.868 0.6839
49 3 0.132 0.6308 0.6839
50 4 0.8686 0.1314 0.5662
51 4 0.8686 0.8686 0.5662
52 4 0.1314 0.8686 0.5662
53 5 0.7276 0.2724 0.6139
54 5 0.7276 0.7276 0.6139
55 5 0.2724 0.7276 0.6139
56 6 0.7472 0.5 0.7514
57 6 0.5 0.7472 0.7514
58 6 0.2528 0.5 0.7514
59 7 0.0 0.2532 0.5
60 7 0.7468 0.0 0.5
61 7 0.0 0.7468 0.5
62 8 0.0 0.5 0.6225
63 3 0.6308 0.132 0.6839
64 3 0.132 0.3692 0.6839
65 3 0.3692 0.868 0.6839
66 3 0.868 0.6308 0.6839
67 2 0.0 0.0 0.8468
68 3 0.1308 0.368 0.8161
69 4 0.3686 0.3686 0.9338
70 5 0.2276 0.2276 0.8861
71 6 0.0 0.2472 0.7486
72 8 0.0 0.5 0.8775
73 9 0.0 0.0 0.6274
74 3 0.632 0.1308 0.8161
75 3 0.8692 0.632 0.8161
76 3 0.368 0.8692 0.8161
77 4 0.6314 0.3686 0.9338
78 4 0.6314 0.6314 0.9338
79 4 0.3686 0.6314 0.9338
80 5 0.7724 0.2276 0.8861
81 5 0.7724 0.7724 0.8861
82 5 0.2276 0.7724 0.8861
83 6 0.7528 0.0 0.7486
84 6 0.0 0.7528 0.7486
85 6 0.2472 0.0 0.7486
86 8 0.5 0.0 0.8775
87 3 0.8692 0.368 0.8161
88 3 0.368 0.1308 0.8161
89 3 0.1308 0.632 0.8161
90 3 0.632 0.8692 0.8161
91 2 0.5 0.5 0.3468
92 3 0.3692 0.132 0.3161
93 4 0.1314 0.1314 0.4338
94 5 0.2724 0.2724 0.3861
95 6 0.5 0.2528 0.2486
96 8 0.5 0.0 0.3775
97 9 0.5 0.5 0.1274
98 3 0.868 0.3692 0.3161
99 3 0.6308 0.868 0.3161
100 3 0.132 0.6308 0.3161
101 4 0.8686 0.1314 0.4338
102 4 0.8686 0.8686 0.4338
103 4 0.1314 0.8686 0.4338
104 5 0.7276 0.2724 0.3861
105 5 0.7276 0.7276 0.3861
106 5 0.2724 0.7276 0.3861
107 6 0.7472 0.5 0.2486
108 6 0.5 0.7472 0.2486
109 6 0.2528 0.5 0.2486
110 8 0.0 0.5 0.3775
111 3 0.6308 0.132 0.3161
112 3 0.132 0.3692 0.3161
113 3 0.3692 0.868 0.3161
114 3 0.868 0.6308 0.3161
X-ray density (g/cm cub.) = 3.64
MU (1/cm) = 356.908 Mass attenuation coefficient (cm**2/g) = 98.068
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K 3.78 9
3.4051 5
3.0708 10
3.4051 5
3.325 7
3.325 7
3.2973 8
3.4051 5
3.4051 5
3.2973 8
2 K 3.78 9
3.4387 5
3.2687 6
3.1577 10
3.4387 5
3.4387 5
3.4387 5
3.2687 6
3.2687 6
3.2687 6
3 Fe 3.144 4
2.285 5
2.3133 6
2.3072 8
2.2933 6
4 Fe 3.144 4
2.29 5
2.3077 7
2.3077 7
2.3048 9
5 S 4.368 10
3.6966 6
3.6802 7
3.6892 8
4.0838 10
3.6966 6
3.6802 7
3.6892 8
3.9717 6
4.0084 9
3.9717 6
6 S 4.368 11
3.6966 5
3.7349 8
3.5811 9
3.6966 5
3.6285 6
3.6285 6
3.9717 5
3.9717 5
3.7124 6
3.7124 6
3.6935 8
7 S 4.368 10
3.6802 5
3.5974 8
3.6802 5
3.7177 7
3.7177 7
3.7157 9
3.6802 5
3.5974 8
3.6802 5
3.7157 9
8 S 4.368 10
3.6892 5
3.7349 6
3.5974 7
3.6892 5
3.6892 5
3.6892 5
3.7349 6
3.5974 7
3.6935 6
3.6935 6
9 S 4.368 12
3.5811 6
3.5811 6
3.5811 6
3.5811 6
3.7157 7
3.7157 7
3.7157 7
3.7157 7
4.0084 5
4.0084 5
4.0084 5
4.0084 5
10 Cl ,S 4.368 8
4.0838 5
4.0838 5
4.0838 5
4.0838 5
4.0838 5
4.0838 5
4.0838 5
4.0838 5
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 2 4.978 9.957 0.049 262.59 2 216.2 497.4
2 1 0 1 5.536 11.072 0.054 211.92 8 209.4 1506.8
3 1 1 0 6.999 13.998 0.068 131.74 4 181.4 351.3
4 1 1 2 8.604 17.207 0.084 86.43 8 310.6 1351.7
5 1 0 3 8.981 17.962 0.087 79.14 8 107.3 147.6
6 2 0 0 9.923 19.846 0.096 64.43 4 38.5 7.7
7 0 0 4 9.995 19.99 0.097 63.48 2 45.3 5.3
8 2 0 2 11.125 22.249 0.108 50.83 8 2.4 0.0
9 2 1 1 11.39 22.781 0.11 48.39 16 0.3 0.0
10 1 1 4 12.244 24.487 0.119 41.6 8 2.4 0.0
11 2 1 3 13.445 26.891 0.13 34.14 16 4.7 0.2
12 1 0 5 13.5 26.999 0.13 33.86 8 145.5 116.2
13 2 2 0 14.105 28.211 0.136 30.84 4 21.9 1.2
14 2 0 4 14.157 28.314 0.137 30.6 8 28.1 3.9
15 2 2 2 14.993 29.985 0.145 27.07 8 24.4 2.6
16 0 0 6 15.091 30.181 0.146 26.7 2 286.4 88.7
17 3 0 1 15.195 30.39 0.147 26.31 8 266.0 301.7
18 3 1 0 15.811 31.623 0.152 24.15 8 232.4 211.5
19 3 1 2 16.616 33.232 0.16 21.69 16 343.5 829.7
20 1 1 6 16.705 33.411 0.161 21.44 8 332.2 383.5
21 3 0 3 16.823 33.646 0.162 21.12 8 178.0 108.5
22 2 1 5 16.867 33.734 0.162 21.0 16 56.3 21.6
23 2 2 4 17.409 34.818 0.167 19.6 8 728.5 1686.3
24 2 0 6 18.193 36.385 0.175 17.8 8 127.8 47.1
25 3 2 1 18.281 36.562 0.175 17.61 16 98.2 55.0
26 1 0 7 18.404 36.809 0.176 17.35 8 263.5 195.2
27 3 1 4 18.848 37.696 0.181 16.46 16 43.2 10.0
28 3 2 3 19.684 39.368 0.188 14.96 16 15.4 1.1
29 3 0 5 19.723 39.446 0.189 14.89 8 46.8 5.3
30 4 0 0 20.161 40.321 0.193 14.18 4 249.1 71.3
31 0 0 8 20.312 40.623 0.194 13.95 2 260.7 38.4
32 4 0 2 20.819 41.637 0.199 13.2 8 224.7 108.0
33 2 2 6 20.892 41.785 0.199 13.1 8 7.0 0.1
34 4 1 1 20.971 41.943 0.2 12.99 16 193.0 156.8
35 2 1 7 21.081 42.162 0.201 12.84 16 12.1 0.6
36 3 3 0 21.442 42.884 0.204 12.36 4 60.2 3.6
37 1 1 8 21.586 43.171 0.206 12.17 8 100.3 19.9
38 3 3 2 22.069 44.138 0.21 11.58 8 490.1 451.0
39 3 1 6 22.139 44.278 0.211 11.5 16 512.6 979.6
40 4 1 3 22.232 44.464 0.212 11.39 16 20.5 1.6
41 3 2 5 22.267 44.534 0.212 11.35 16 42.7 6.7
42 4 2 0 22.664 45.329 0.215 10.91 8 110.8 21.7
43 4 0 4 22.699 45.398 0.216 10.87 8 124.8 27.4
44 2 0 8 22.802 45.604 0.217 10.76 8 96.0 16.1
45 4 2 2 23.265 46.53 0.221 10.28 16 57.7 11.1
46 3 0 7 23.506 47.011 0.223 10.04 8 174.2 49.4
47 1 0 9 23.573 47.145 0.224 9.98 8 137.2 30.5
48 3 3 4 23.87 47.741 0.226 9.7 8 83.3 10.9
49 4 1 5 24.599 49.198 0.233 9.06 16 106.4 33.2
50 4 2 4 25.0 50.0 0.236 8.73 16 45.1 5.8
51 2 2 8 25.096 50.192 0.237 8.65 8 61.2 5.3
52 4 0 6 25.59 51.18 0.241 8.28 8 242.7 79.0
53 4 3 1 25.658 51.316 0.242 8.23 16 224.5 134.4
54 5 0 1 25.658 51.316 0.242 8.23 8 205.2 56.1
55 0 0 10 25.716 51.432 0.243 8.19 2 259.2 22.3
56 3 2 7 25.752 51.504 0.243 8.16 16 94.6 23.7
57 2 1 9 25.815 51.629 0.243 8.12 16 85.6 19.3
58 5 1 0 26.062 52.125 0.246 7.94 8 92.0 10.9
59 3 1 8 26.186 52.373 0.247 7.86 16 156.7 62.5
60 5 1 2 26.605 53.21 0.25 7.58 16 300.6 222.0
61 3 3 6 26.666 53.332 0.251 7.54 8 287.6 101.0
62 4 3 3 26.747 53.494 0.252 7.49 16 22.1 1.2
63 5 0 3 26.747 53.494 0.252 7.49 8 30.7 1.1
64 1 1 10 26.788 53.576 0.252 7.46 8 294.0 104.5
65 4 2 6 27.713 55.426 0.26 6.91 16 102.6 23.6
66 5 2 1 27.777 55.553 0.261 6.87 16 111.6 27.7
67 2 0 10 27.832 55.663 0.261 6.84 8 125.8 17.5
68 4 1 7 27.866 55.732 0.261 6.82 16 180.7 72.2
69 3 0 9 27.925 55.85 0.262 6.79 8 256.6 72.4
70 5 1 4 28.189 56.379 0.264 6.64 16 61.6 8.2
71 5 2 3 28.811 57.621 0.269 6.32 16 3.0 0.0
72 4 3 5 28.84 57.679 0.27 6.31 16 207.3 87.9
73 5 0 5 28.84 57.679 0.27 6.31 8 166.4 28.3
74 1 0 11 29.013 58.027 0.271 6.22 8 58.3 3.4
75 4 4 0 29.171 58.341 0.272 6.15 4 1374.2 941.2
76 4 0 8 29.286 58.571 0.273 6.09 8 1356.2 1817.0
77 4 4 2 29.675 59.35 0.277 5.92 8 206.7 41.0
78 2 2 10 29.846 59.691 0.278 5.84 8 63.5 3.8
79 3 2 9 29.935 59.87 0.279 5.8 16 68.2 8.8
80 5 3 0 30.16 60.32 0.281 5.71 8 146.5 19.9
81 3 3 8 30.273 60.545 0.282 5.66 8 241.0 53.3
82 5 3 2 30.654 61.308 0.285 5.5 16 217.7 84.5
83 5 1 6 30.71 61.42 0.285 5.48 16 235.2 98.3
84 5 2 5 30.812 61.623 0.286 5.44 16 96.5 16.4
85 3 1 10 30.821 61.643 0.286 5.44 16 206.6 75.3
86 2 1 11 30.979 61.957 0.288 5.38 16 2.2 0.0
87 6 0 0 31.13 62.26 0.289 5.32 4 320.9 44.4
88 4 4 4 31.158 62.315 0.289 5.31 8 46.8 1.9
89 4 2 8 31.241 62.481 0.29 5.28 16 53.7 4.9
90 0 0 12 31.379 62.757 0.291 5.23 2 361.5 27.7
91 6 0 2 31.615 63.23 0.293 5.14 8 5.1 0.0
92 6 1 1 31.729 63.458 0.294 5.1 16 0.6 0.0
93 4 3 7 31.811 63.622 0.295 5.07 16 235.1 90.9
94 5 0 7 31.811 63.622 0.295 5.07 8 116.9 11.2
95 4 1 9 31.866 63.732 0.295 5.05 16 207.0 70.2
96 5 3 4 32.11 64.22 0.297 4.97 16 55.0 4.9
97 1 1 12 32.328 64.655 0.299 4.9 8 16.3 0.2
98 6 1 3 32.686 65.372 0.302 4.78 16 13.2 0.3
99 3 0 11 32.874 65.749 0.303 4.72 8 48.4 1.8
100 6 2 0 33.021 66.042 0.305 4.68 8 2.3 0.0
101 6 0 4 33.048 66.095 0.305 4.67 8 0.8 0.0
102 2 0 12 33.262 66.524 0.307 4.61 8 13.3 0.1
103 6 2 2 33.491 66.983 0.308 4.54 16 58.1 5.0
104 4 4 6 33.545 67.089 0.309 4.52 8 174.2 22.3
105 5 4 1 33.602 67.204 0.309 4.51 16 112.7 18.6
106 4 0 10 33.651 67.302 0.31 4.49 8 95.7 6.7
107 5 2 7 33.682 67.363 0.31 4.49 16 33.4 1.6
108 5 1 8 34.051 68.102 0.313 4.39 16 151.6 32.7
109 5 3 6 34.462 68.924 0.316 4.28 16 207.4 59.7
110 5 4 3 34.532 69.063 0.317 4.26 16 148.9 30.6
111 6 1 5 34.558 69.116 0.317 4.25 16 114.2 18.0
112 3 3 10 34.567 69.134 0.317 4.25 8 207.4 29.7
113 3 2 11 34.715 69.431 0.318 4.21 16 52.2 3.7
114 1 0 13 34.794 69.588 0.319 4.19 8 70.2 3.3
115 6 2 4 34.884 69.768 0.32 4.17 16 445.6 268.6
116 2 2 12 35.093 70.185 0.321 4.12 8 430.8 124.0
117 6 0 6 35.368 70.737 0.324 4.06 8 180.6 21.5
118 6 3 1 35.424 70.849 0.324 4.05 16 154.4 31.3
119 4 2 10 35.472 70.945 0.324 4.03 16 101.3 13.4
120 4 3 9 35.554 71.108 0.325 4.02 16 87.8 10.0
121 5 0 9 35.554 71.108 0.325 4.02 8 96.7 6.1
122 3 1 12 35.992 71.984 0.329 3.92 16 127.4 20.6
123 6 3 3 36.333 72.666 0.331 3.85 16 69.5 6.0
124 5 4 5 36.359 72.717 0.331 3.84 16 12.7 0.2
125 4 1 11 36.513 73.025 0.333 3.81 16 19.6 0.5
126 2 1 13 36.589 73.179 0.333 3.8 16 99.7 12.3
127 4 4 8 36.755 73.509 0.334 3.77 8 278.7 47.4
128 6 2 6 37.153 74.305 0.338 3.69 16 46.7 2.6
129 7 0 1 37.207 74.415 0.338 3.68 8 237.3 33.6
130 6 1 7 37.284 74.567 0.339 3.67 16 82.6 8.1
131 5 2 9 37.335 74.669 0.339 3.66 16 144.0 24.6
132 0 0 14 37.407 74.814 0.34 3.65 2 287.6 12.2
133 5 5 0 37.536 75.073 0.341 3.62 4 74.2 1.6
134 7 1 0 37.536 75.073 0.341 3.62 8 121.0 8.6
135 5 3 8 37.638 75.276 0.341 3.61 16 53.7 3.4
136 5 5 2 37.982 75.964 0.344 3.55 8 57.5 1.9
137 7 1 2 37.982 75.964 0.344 3.55 16 326.3 122.4
138 7 0 3 38.1 76.199 0.345 3.53 8 37.8 0.8
139 6 3 5 38.125 76.25 0.345 3.52 16 47.7 2.6
140 5 1 10 38.134 76.267 0.345 3.52 16 50.3 2.9
141 1 1 14 38.285 76.57 0.346 3.5 8 333.2 63.0
142 3 0 13 38.352 76.704 0.347 3.49 8 275.2 42.8
143 6 4 0 38.413 76.827 0.347 3.48 8 72.0 2.9
144 6 0 8 38.514 77.028 0.348 3.46 8 82.0 3.8
145 4 0 12 38.64 77.28 0.349 3.44 8 79.5 3.5
146 6 4 2 38.856 77.712 0.351 3.41 16 50.6 2.8
147 7 2 1 38.96 77.92 0.351 3.4 16 139.8 21.5
148 5 4 7 39.035 78.07 0.352 3.38 16 122.4 16.5
149 2 0 14 39.157 78.313 0.353 3.37 8 159.7 13.9
150 5 5 4 39.309 78.618 0.354 3.35 8 103.5 5.8
151 7 1 4 39.309 78.618 0.354 3.35 16 64.9 4.6
152 3 3 12 39.509 79.018 0.356 3.32 8 70.7 2.7
153 7 2 3 39.84 79.679 0.358 3.28 16 21.0 0.5
154 7 0 5 39.865 79.729 0.358 3.27 8 269.7 38.6
155 4 3 11 40.014 80.028 0.359 3.25 16 62.4 4.1
156 5 0 11 40.014 80.028 0.359 3.25 8 24.3 0.3
157 3 2 13 40.089 80.177 0.36 3.24 16 42.9 1.9
158 6 4 4 40.175 80.349 0.361 3.23 16 6.3 0.0
159 6 2 8 40.249 80.498 0.361 3.22 16 21.3 0.5
160 4 2 12 40.373 80.747 0.362 3.21 16 6.2 0.0
161 4 4 10 40.736 81.471 0.365 3.17 8 132.7 9.0
162 6 3 7 40.764 81.528 0.365 3.16 16 52.2 2.8
163 6 1 9 40.814 81.628 0.365 3.16 16 14.1 0.2
164 2 2 14 40.884 81.769 0.366 3.15 8 72.5 2.7
165 7 3 0 41.011 82.021 0.367 3.14 8 283.9 41.0
166 1 0 15 41.037 82.073 0.367 3.13 8 186.3 17.6
167 7 3 2 41.446 82.892 0.37 3.09 16 242.2 58.8
168 5 5 6 41.495 82.991 0.37 3.09 8 231.2 26.7
169 7 1 6 41.495 82.991 0.37 3.09 16 236.6 56.0
170 7 2 5 41.585 83.171 0.371 3.08 16 33.4 1.1
171 5 3 10 41.594 83.188 0.371 3.08 16 235.4 55.3
172 5 2 11 41.734 83.467 0.372 3.06 16 10.1 0.1
173 3 1 14 41.742 83.484 0.372 3.06 16 248.8 61.5
174 4 1 13 41.808 83.615 0.373 3.06 16 119.7 14.2
175 6 4 6 42.351 84.702 0.377 3.01 16 50.8 2.5
176 6 5 1 42.404 84.808 0.377 3.0 16 0.8 0.0
177 6 0 10 42.45 84.899 0.377 3.0 8 1.3 0.0
178 7 0 7 42.478 84.956 0.377 3.0 8 227.2 25.1
179 5 4 9 42.527 85.054 0.378 2.99 16 78.7 6.0
180 7 3 4 42.747 85.494 0.379 2.97 16 18.3 0.3
181 2 1 15 42.748 85.497 0.379 2.97 16 26.4 0.7
182 5 1 12 42.944 85.888 0.381 2.96 16 33.1 1.0
183 6 5 3 43.269 86.539 0.383 2.93 16 49.3 2.3
184 8 0 0 43.575 87.15 0.385 2.91 4 1052.0 261.3
185 0 0 16 43.968 87.936 0.388 2.89 2 1024.6 122.8
186 8 0 2 44.007 88.014 0.388 2.88 8 188.1 16.5
187 7 4 1 44.109 88.218 0.389 2.88 16 137.0 17.5
188 8 1 1 44.109 88.218 0.389 2.88 16 182.8 31.2
189 6 2 10 44.154 88.308 0.389 2.87 16 69.5 4.5
190 7 2 7 44.182 88.365 0.39 2.87 16 60.8 3.4
191 6 3 9 44.231 88.463 0.39 2.87 16 38.5 1.4
192 4 0 14 44.301 88.603 0.39 2.87 8 124.6 7.2
193 3 0 15 44.452 88.904 0.391 2.86 8 204.6 19.4
194 5 5 8 44.525 89.049 0.392 2.85 8 31.5 0.5
195 7 1 8 44.525 89.049 0.392 2.85 16 125.3 14.5
196 1 1 16 44.819 89.638 0.394 2.84 8 169.0 13.1
197 7 3 6 44.907 89.814 0.395 2.83 16 482.4 213.7
198 7 4 3 44.972 89.944 0.395 2.83 16 117.1 12.6
199 8 1 3 44.972 89.944 0.395 2.83 16 111.1 11.3
200 6 5 5 44.997 89.993 0.395 2.83 16 71.8 4.7
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 0 2 4.978 9.957 10.307 497.4 27.4 28.6 5.6
2 1 0 1 5.536 11.072 9.2717 1506.8 82.9 86.7 5.6
3 1 1 0 6.999 13.998 7.34048 351.3 19.3 20.2 5.6
4 1 1 2 8.604 17.207 5.97913 1351.7 74.4 77.5 5.6
5 1 0 3 8.981 17.962 5.72983 147.6 8.1 8.5 5.6
6 1 0 5 13.5 26.999 3.83168 116.2 6.4 6.6 5.6
7 0 0 6 15.091 30.181 3.43567 88.7 4.9 5.0 5.6
8 3 0 1 15.195 30.39 3.41259 301.7 16.6 17.1 5.6
9 3 1 0 15.811 31.623 3.28276 211.5 11.6 12.0 5.6
10 3 1 2 16.616 33.232 3.12794 829.7 45.7 47.0 5.6
11 1 1 6 16.705 33.411 3.1117 383.5 21.1 21.7 5.7
12 3 0 3 16.823 33.646 3.09057 108.5 6.0 6.1 5.7
13 2 1 5 16.867 33.734 3.0827 21.6 1.2 1.2 5.7
14 2 2 4 17.409 34.818 2.98956 1686.3 92.8 95.4 5.7
15 2 0 6 18.193 36.385 2.86492 47.1 2.6 2.7 5.7
16 3 2 1 18.281 36.562 2.85149 55.0 3.0 3.1 5.7
17 1 0 7 18.404 36.809 2.83307 195.2 10.7 11.0 5.7
18 4 0 0 20.161 40.321 2.59525 71.3 3.9 4.0 5.7
19 0 0 8 20.312 40.623 2.57675 38.4 2.1 2.2 5.7
20 4 0 2 20.819 41.637 2.5167 108.0 5.9 6.1 5.7
21 4 1 1 20.971 41.943 2.49919 156.8 8.6 8.8 5.7
22 1 1 8 21.586 43.171 2.4313 19.9 1.1 1.1 5.7
23 3 3 2 22.069 44.138 2.38066 451.0 24.8 25.3 5.7
24 3 1 6 22.139 44.278 2.37348 979.6 53.9 54.9 5.7
25 4 2 0 22.664 45.329 2.32126 21.7 1.2 1.2 5.7
26 4 0 4 22.699 45.398 2.31792 27.4 1.5 1.5 5.7
27 3 0 7 23.506 47.011 2.24266 49.4 2.7 2.8 5.7
28 1 0 9 23.573 47.145 2.23665 30.5 1.7 1.7 5.7
29 4 1 5 24.599 49.198 2.14876 33.2 1.8 1.9 5.7
30 4 0 6 25.59 51.18 2.07084 79.0 4.4 4.4 5.8
31 4 3 1 25.658 51.316 2.06575 190.6 10.5 10.6 5.8
32 0 0 10 25.716 51.432 2.0614 22.3 1.2 1.2 5.8
33 3 2 7 25.752 51.504 2.05871 23.7 1.3 1.3 5.8
34 2 1 9 25.815 51.629 2.05406 19.3 1.1 1.1 5.8
35 3 1 8 26.186 52.373 2.02691 62.5 3.4 3.5 5.8
36 5 1 2 26.605 53.21 1.99729 222.0 12.2 12.3 5.8
37 3 3 6 26.666 53.332 1.99304 101.0 5.6 5.6 5.8
38 1 1 10 26.788 53.576 1.98463 104.5 5.8 5.8 5.8
39 4 2 6 27.713 55.426 1.92341 23.6 1.3 1.3 5.8
40 5 2 1 27.777 55.553 1.91933 27.7 1.5 1.5 5.8
41 4 1 7 27.866 55.732 1.91368 72.2 4.0 4.0 5.8
42 3 0 9 27.925 55.85 1.90994 72.4 4.0 4.0 5.8
43 4 3 5 28.84 57.679 1.85434 116.3 6.4 6.4 5.8
44 4 4 0 29.171 58.341 1.83512 941.2 51.8 51.8 5.8
45 4 0 8 29.286 58.571 1.82854 1817.0 100.0 100.0 5.8
46 4 4 2 29.675 59.35 1.80671 41.0 2.3 2.3 5.8
47 5 3 0 30.16 60.32 1.78033 19.9 1.1 1.1 5.8
48 3 3 8 30.273 60.545 1.77432 53.3 2.9 2.9 5.8
49 5 3 2 30.654 61.308 1.75435 84.5 4.7 4.6 5.8
50 5 1 6 30.71 61.42 1.75147 98.3 5.4 5.4 5.8
51 3 1 10 30.821 61.643 1.74575 91.7 5.0 5.0 5.8
52 6 0 0 31.13 62.26 1.73017 46.3 2.5 2.5 5.8
53 0 0 12 31.379 62.757 1.71783 27.7 1.5 1.5 5.9
54 4 3 7 31.811 63.622 1.69687 102.1 5.6 5.6 5.9
55 4 1 9 31.866 63.732 1.69427 70.2 3.9 3.8 5.9
56 4 4 6 33.545 67.089 1.61868 22.3 1.2 1.2 5.9
57 5 4 1 33.602 67.204 1.61625 18.6 1.0 1.0 5.9
58 5 1 8 34.051 68.102 1.59744 32.7 1.8 1.8 5.9
59 5 3 6 34.462 68.924 1.58071 59.7 3.3 3.2 5.9
60 5 4 3 34.532 69.063 1.57791 48.6 2.7 2.6 5.9
61 3 3 10 34.567 69.134 1.5765 29.7 1.6 1.6 5.9
62 6 2 4 34.884 69.768 1.56397 268.6 14.8 14.5 5.9
63 2 2 12 35.093 70.185 1.55585 124.0 6.8 6.7 5.9
64 6 0 6 35.368 70.737 1.54528 21.5 1.2 1.2 5.9
65 6 3 1 35.424 70.849 1.54317 31.3 1.7 1.7 5.9
66 3 1 12 35.992 71.984 1.52204 20.6 1.1 1.1 5.9
67 4 4 8 36.755 73.509 1.49478 47.4 2.6 2.5 6.0
68 7 0 1 37.207 74.415 1.47918 33.6 1.8 1.8 6.0
69 5 2 9 37.335 74.669 1.47487 24.6 1.4 1.3 6.0
70 7 1 2 37.982 75.964 1.45343 124.3 6.8 6.6 6.0
71 1 1 14 38.285 76.57 1.44367 63.0 3.5 3.4 6.0
72 3 0 13 38.352 76.704 1.44154 42.8 2.4 2.3 6.0
73 7 2 1 38.96 77.92 1.42254 21.5 1.2 1.1 6.0
74 7 0 5 39.865 79.729 1.39547 38.6 2.1 2.0 6.0
75 7 3 0 41.011 82.021 1.36309 58.6 3.2 3.1 6.1
76 7 3 2 41.446 82.892 1.35133 58.8 3.2 3.1 6.1
77 7 1 6 41.495 82.991 1.35001 82.7 4.6 4.4 6.1
78 5 3 10 41.594 83.188 1.34738 56.4 3.1 3.0 6.1
79 3 1 14 41.742 83.484 1.34348 61.5 3.4 3.2 6.1
80 7 0 7 42.478 84.956 1.32453 25.1 1.4 1.3 6.1
81 8 0 0 43.575 87.15 1.29762 261.3 14.4 13.6 6.2
82 0 0 16 43.968 87.936 1.28838 122.8 6.8 6.4 6.2
83 8 1 1 44.109 88.218 1.2851 48.7 2.7 2.5 6.2
84 3 0 15 44.452 88.904 1.27723 19.4 1.1 1.0 6.2
85 7 3 6 44.907 89.814 1.26702 213.7 11.8 11.0 6.2
86 7 4 3 44.972 89.944 1.26558 28.6 1.6 1.5 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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