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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BARTONITE
1
K(6)Fe(21)S(26)(S,Cl)
Tetragonal I 4/mmm Z = 2
R =0.068 NR =504
31 .7 .1990
Ref.Str.:
Evans H.T., Clark J.R. (1981)
* Amer. Mineral., 66, 376-384
Reserv:
(K.Na)(5.68)(Fe,Cu,Ni)(20.27)S(26)(S,Cl)(0.93)
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.424 alpha = 90.0
b = 10.424 beta = 90.0
c = 20.626 gamma = 90.0
Unit cell volume (cub. angs.) = 2241.22
Molar volume ( cub.cm/mol.) = 674.98
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2996 0.0 0.0 0.19 K = 0.92, K = 0.0
2 0.0 0.0 0.1539 0.17 K = 1.00
3 0.1299 0.3687 0.1841 0.13 Fe = 0.84, Fe = 0.0
4 0.3688 0.3688 0.0659 0.13 Fe = 0.86, Fe = 0.0
5 0.2307 0.2307 0.1159 0.14 S = 1.00
6 0.0 0.2495 0.251 0.14 S = 1.00
7 0.2506 0.5 0.0 0.14 S = 1.00
8 0.0 0.5 0.1237 0.14 S = 1.00
9 0.0 0.0 0.3726 0.15 S = 1.00
10 0.0 0.0 0.0 0.18 S = 0.93, S = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2996 0.0 0.0
2 2 0.0 0.0 0.1539
3 3 0.1299 0.3687 0.1841
4 4 0.3688 0.3688 0.0659
5 5 0.2307 0.2307 0.1159
6 6 0.0 0.2495 0.251
7 7 0.2506 0.5 0.0
8 8 0.0 0.5 0.1237
9 9 0.0 0.0 0.3726
10 10 0.0 0.0 0.0
11 1 0.0 0.2996 0.0
12 1 0.7004 0.0 0.0
13 1 0.0 0.7004 0.0
14 3 0.6313 0.1299 0.1841
15 3 0.8701 0.6313 0.1841
16 3 0.3687 0.8701 0.1841
17 4 0.6312 0.3688 0.0659
18 4 0.6312 0.6312 0.0659
19 4 0.3688 0.6312 0.0659
20 5 0.7693 0.2307 0.1159
21 5 0.7693 0.7693 0.1159
22 5 0.2307 0.7693 0.1159
23 6 0.7505 0.0 0.251
24 6 0.0 0.7505 0.251
25 6 0.2495 0.0 0.251
26 7 0.5 0.2506 0.0
27 7 0.7494 0.5 0.0
28 7 0.5 0.7494 0.0
29 8 0.5 0.0 0.1237
30 3 0.8701 0.3687 0.1841
31 3 0.3687 0.1299 0.1841
32 3 0.1299 0.6313 0.1841
33 3 0.6313 0.8701 0.1841
34 1 0.2004 0.5 0.5
35 2 0.5 0.5 0.6539
36 3 0.3701 0.1313 0.6841
37 4 0.1312 0.1312 0.5659
38 5 0.2693 0.2693 0.6159
39 6 0.5 0.2505 0.751
40 7 0.2494 0.0 0.5
41 8 0.5 0.0 0.6237
42 9 0.5 0.5 0.8726
43 10 0.5 0.5 0.5
44 1 0.5 0.2004 0.5
45 1 0.7996 0.5 0.5
46 1 0.5 0.7996 0.5
47 3 0.8687 0.3701 0.6841
48 3 0.6299 0.8687 0.6841
49 3 0.1313 0.6299 0.6841
50 4 0.8688 0.1312 0.5659
51 4 0.8688 0.8688 0.5659
52 4 0.1312 0.8688 0.5659
53 5 0.7307 0.2693 0.6159
54 5 0.7307 0.7307 0.6159
55 5 0.2693 0.7307 0.6159
56 6 0.7495 0.5 0.751
57 6 0.5 0.7495 0.751
58 6 0.2505 0.5 0.751
59 7 0.0 0.2494 0.5
60 7 0.7506 0.0 0.5
61 7 0.0 0.7506 0.5
62 8 0.0 0.5 0.6237
63 3 0.6299 0.1313 0.6841
64 3 0.1313 0.3701 0.6841
65 3 0.3701 0.8687 0.6841
66 3 0.8687 0.6299 0.6841
67 2 0.0 0.0 0.8461
68 3 0.1299 0.3687 0.8159
69 4 0.3688 0.3688 0.9341
70 5 0.2307 0.2307 0.8841
71 6 0.0 0.2495 0.749
72 8 0.0 0.5 0.8763
73 9 0.0 0.0 0.6274
74 3 0.6313 0.1299 0.8159
75 3 0.8701 0.6313 0.8159
76 3 0.3687 0.8701 0.8159
77 4 0.6312 0.3688 0.9341
78 4 0.6312 0.6312 0.9341
79 4 0.3688 0.6312 0.9341
80 5 0.7693 0.2307 0.8841
81 5 0.7693 0.7693 0.8841
82 5 0.2307 0.7693 0.8841
83 6 0.7505 0.0 0.749
84 6 0.0 0.7505 0.749
85 6 0.2495 0.0 0.749
86 8 0.5 0.0 0.8763
87 3 0.8701 0.3687 0.8159
88 3 0.3687 0.1299 0.8159
89 3 0.1299 0.6313 0.8159
90 3 0.6313 0.8701 0.8159
91 2 0.5 0.5 0.3461
92 3 0.3701 0.1313 0.3159
93 4 0.1312 0.1312 0.4341
94 5 0.2693 0.2693 0.3841
95 6 0.5 0.2505 0.249
96 8 0.5 0.0 0.3763
97 9 0.5 0.5 0.1274
98 3 0.8687 0.3701 0.3159
99 3 0.6299 0.8687 0.3159
100 3 0.1313 0.6299 0.3159
101 4 0.8688 0.1312 0.4341
102 4 0.8688 0.8688 0.4341
103 4 0.1312 0.8688 0.4341
104 5 0.7307 0.2693 0.3841
105 5 0.7307 0.7307 0.3841
106 5 0.2693 0.7307 0.3841
107 6 0.7495 0.5 0.249
108 6 0.5 0.7495 0.249
109 6 0.2505 0.5 0.249
110 8 0.0 0.5 0.3763
111 3 0.6299 0.1313 0.3159
112 3 0.1313 0.3701 0.3159
113 3 0.3701 0.8687 0.3159
114 3 0.8687 0.6299 0.3159
X-ray density (g/cm cub.) = 3.29
MU (1/cm) = 333.602 Mass attenuation coefficient (cm**2/g) = 101.316
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K ,K 3.78 9
3.4661 5
3.123 10
3.4661 5
3.3448 7
3.3448 7
3.2975 8
3.4661 5
3.4661 5
3.2975 8
2 K 3.78 9
3.4901 5
3.2826 6
3.1743 10
3.4901 5
3.4901 5
3.4901 5
3.2826 6
3.2826 6
3.2826 6
3 Fe ,Fe 3.144 4
2.2698 5
2.2982 6
2.2932 8
2.2903 6
4 Fe ,Fe 3.144 4
2.2822 5
2.2883 7
2.2883 7
2.313 9
5 S 4.368 10
3.686 6
3.693 7
3.6999 8
4.157 10
3.686 6
3.693 7
3.6999 8
3.9319 6
3.977 9
3.9319 6
6 S 4.368 11
3.686 5
3.7031 8
3.6131 9
3.686 5
3.6781 6
3.6781 6
3.9319 5
3.9319 5
3.693 6
3.693 6
3.6739 8
7 S 4.368 10
3.693 5
3.6515 8
3.693 5
3.6766 7
3.6766 7
3.6965 9
3.693 5
3.6515 8
3.693 5
3.6965 9
8 S 4.368 10
3.6999 5
3.7031 6
3.6515 7
3.6999 5
3.6999 5
3.6999 5
3.7031 6
3.6515 7
3.6739 6
3.6739 6
9 S 4.368 12
3.6131 6
3.6131 6
3.6131 6
3.6131 6
3.6965 7
3.6965 7
3.6965 7
3.6965 7
3.977 5
3.977 5
3.977 5
3.977 5
10 S ,S 4.368 8
4.157 5
4.157 5
4.157 5
4.157 5
4.157 5
4.157 5
4.157 5
4.157 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 4.976 9.951 0.048 262.9 2 182.9 350.0
2 1 0 1 5.517 11.034 0.054 213.39 8 183.2 1140.9
3 1 1 0 6.97 13.94 0.068 132.86 4 148.9 234.6
4 1 1 2 8.578 17.156 0.083 86.96 8 270.0 1009.8
5 1 0 3 8.966 17.932 0.087 79.41 8 100.4 127.5
6 2 0 0 9.882 19.764 0.096 64.99 4 15.7 1.3
7 0 0 4 9.989 19.978 0.097 63.55 2 33.9 2.9
8 2 0 2 11.086 22.173 0.107 51.2 8 2.1 0.0
9 2 1 1 11.345 22.689 0.11 48.79 16 7.2 0.8
10 1 1 4 12.222 24.444 0.118 41.75 8 4.7 0.1
11 2 1 3 13.404 26.808 0.13 34.37 16 10.7 1.3
12 1 0 5 13.485 26.97 0.13 33.93 8 130.9 92.7
13 2 2 0 14.046 28.092 0.136 31.12 4 38.0 3.6
14 2 0 4 14.123 28.247 0.136 30.76 8 34.5 5.8
15 2 2 2 14.936 29.871 0.144 27.3 8 33.1 4.8
16 0 0 6 15.082 30.163 0.145 26.73 2 247.7 65.3
17 3 0 1 15.132 30.265 0.146 26.54 8 239.5 242.4
18 3 1 0 15.744 31.489 0.152 24.37 8 201.5 157.6
19 3 1 2 16.551 33.102 0.159 21.88 16 288.3 579.2
20 1 1 6 16.684 33.369 0.16 21.5 8 269.7 249.0
21 3 0 3 16.764 33.528 0.161 21.28 8 163.1 90.2
22 2 1 5 16.83 33.66 0.162 21.1 16 61.5 25.4
23 2 2 4 17.357 34.713 0.167 19.73 8 718.4 1621.6
24 2 0 6 18.161 36.323 0.174 17.86 8 130.7 48.6
25 3 2 1 18.204 36.409 0.175 17.77 16 103.4 60.5
26 1 0 7 18.388 36.776 0.176 17.38 8 227.2 142.9
27 3 1 4 18.787 37.574 0.18 16.58 16 46.1 11.2
28 3 2 3 19.611 39.221 0.188 15.08 16 0.9 0.0
29 3 0 5 19.668 39.336 0.188 14.98 8 57.6 7.9
30 4 0 0 20.074 40.148 0.192 14.32 4 106.2 12.9
31 0 0 8 20.299 40.599 0.194 13.97 2 116.3 7.5
32 4 0 2 20.733 41.467 0.198 13.32 8 172.5 63.1
33 2 2 6 20.843 41.687 0.199 13.17 8 20.0 0.8
34 4 1 1 20.882 41.764 0.199 13.11 16 159.6 106.4
35 2 1 7 21.046 42.092 0.201 12.88 16 2.8 0.0
36 3 3 0 21.349 42.698 0.204 12.48 4 23.7 0.6
37 1 1 8 21.564 43.128 0.205 12.2 8 74.9 10.9
38 3 3 2 21.977 43.955 0.209 11.69 8 409.2 311.8
39 3 1 6 22.082 44.165 0.21 11.56 16 437.8 706.1
40 4 1 3 22.145 44.29 0.211 11.49 16 7.7 0.2
41 3 2 5 22.197 44.395 0.211 11.43 16 58.9 12.6
42 4 2 0 22.566 45.132 0.215 11.01 8 87.0 13.3
43 4 0 4 22.617 45.235 0.215 10.96 8 92.0 14.8
44 2 0 8 22.771 45.542 0.216 10.79 8 70.5 8.5
45 4 2 2 23.168 46.335 0.22 10.38 16 49.6 8.1
46 3 0 7 23.454 46.908 0.222 10.09 8 144.4 33.5
47 1 0 9 23.554 47.108 0.223 10.0 8 109.7 19.2
48 3 3 4 23.782 47.565 0.225 9.78 8 88.0 12.1
49 4 1 5 24.516 49.033 0.232 9.13 16 91.1 24.1
50 4 2 4 24.906 49.812 0.235 8.81 16 32.1 2.9
51 2 2 8 25.049 50.098 0.237 8.69 8 38.9 2.1
52 4 0 6 25.512 51.025 0.241 8.34 8 196.2 51.1
53 4 3 1 25.545 51.091 0.241 8.31 16 191.7 97.3
54 5 0 1 25.545 51.091 0.241 8.31 8 172.5 39.4
55 3 2 7 25.686 51.372 0.242 8.21 16 102.8 27.7
56 0 0 10 25.7 51.4 0.242 8.2 2 199.6 13.0
57 2 1 9 25.779 51.558 0.243 8.14 16 76.8 15.3
58 5 1 0 25.947 51.893 0.245 8.02 8 79.0 8.0
59 3 1 8 26.132 52.264 0.246 7.89 16 125.0 39.3
60 5 1 2 26.49 52.981 0.249 7.65 16 253.3 156.3
61 3 3 6 26.582 53.164 0.25 7.59 8 223.0 60.1
62 4 3 3 26.637 53.273 0.251 7.56 16 17.0 0.7
63 5 0 3 26.637 53.273 0.251 7.56 8 36.6 1.6
64 1 1 10 26.764 53.528 0.252 7.47 8 252.8 76.1
65 4 2 6 27.622 55.244 0.259 6.96 16 94.2 19.7
66 5 2 1 27.653 55.306 0.259 6.94 16 95.1 20.0
67 4 1 7 27.786 55.573 0.261 6.86 16 159.3 55.5
68 2 0 10 27.8 55.599 0.261 6.86 8 108.3 12.8
69 3 0 9 27.875 55.749 0.261 6.81 8 221.1 53.1
70 5 1 4 28.078 56.155 0.263 6.7 16 51.7 5.7
71 5 2 3 28.689 57.378 0.268 6.38 16 0.7 0.0
72 4 3 5 28.732 57.464 0.269 6.36 16 183.9 68.5
73 5 0 5 28.732 57.464 0.269 6.36 8 141.3 20.2
74 1 0 11 28.991 57.983 0.271 6.23 8 53.1 2.8
75 4 4 0 29.039 58.078 0.271 6.21 4 1245.0 766.7
76 4 0 8 29.211 58.421 0.273 6.13 8 1228.0 1472.2
77 4 4 2 29.544 59.088 0.276 5.98 8 184.7 32.5
78 2 2 10 29.799 59.597 0.278 5.86 8 56.0 2.9
79 3 2 9 29.871 59.741 0.278 5.83 16 62.1 7.2
80 5 3 0 30.023 60.045 0.28 5.76 8 114.4 12.0
81 3 3 8 30.191 60.382 0.281 5.69 8 197.9 35.5
82 5 3 2 30.518 61.035 0.284 5.56 16 195.2 67.5
83 5 1 6 30.601 61.202 0.285 5.52 16 218.2 83.8
84 5 2 5 30.693 61.385 0.285 5.49 16 88.7 13.8
85 3 1 10 30.767 61.535 0.286 5.46 16 178.4 55.4
86 2 1 11 30.942 61.883 0.287 5.39 16 14.5 0.4
87 6 0 0 30.987 61.974 0.288 5.37 4 264.5 29.9
88 4 4 4 31.029 62.057 0.288 5.36 8 49.8 2.1
89 4 2 8 31.152 62.305 0.289 5.31 16 50.4 4.3
90 0 0 12 31.358 62.717 0.291 5.23 2 294.2 18.0
91 6 0 2 31.473 62.947 0.292 5.19 8 13.5 0.2
92 6 1 1 31.584 63.168 0.293 5.15 16 12.6 0.3
93 4 3 7 31.707 63.413 0.294 5.11 16 198.4 64.0
94 5 0 7 31.707 63.413 0.294 5.11 8 98.5 7.9
95 4 1 9 31.788 63.576 0.294 5.08 16 192.0 59.6
96 5 3 4 31.976 63.951 0.296 5.01 16 49.7 3.9
97 1 1 12 32.3 64.6 0.299 4.91 8 26.2 0.5
98 6 1 3 32.542 65.084 0.301 4.83 16 22.6 0.8
99 3 0 11 32.823 65.646 0.303 4.74 8 54.6 2.2
100 6 2 0 32.867 65.735 0.303 4.73 8 24.8 0.5
101 6 0 4 32.907 65.815 0.304 4.71 8 19.8 0.3
102 2 0 12 33.227 66.454 0.306 4.62 8 36.8 1.0
103 6 2 2 33.338 66.677 0.307 4.58 16 64.7 6.1
104 4 4 6 33.418 66.836 0.308 4.56 8 137.3 13.7
105 5 4 1 33.446 66.891 0.308 4.55 16 104.6 15.9
106 5 2 7 33.565 67.129 0.309 4.52 16 33.1 1.6
107 4 0 10 33.577 67.153 0.309 4.52 8 90.1 5.8
108 5 1 8 33.944 67.888 0.312 4.41 16 137.7 26.7
109 5 3 6 34.33 68.659 0.315 4.31 16 167.8 38.7
110 5 4 3 34.377 68.753 0.316 4.3 16 145.6 29.0
111 6 1 5 34.416 68.832 0.316 4.29 16 114.7 18.0
112 3 3 10 34.486 68.972 0.317 4.27 8 178.6 21.7
113 3 2 11 34.65 69.301 0.318 4.23 16 56.7 4.3
114 6 2 4 34.732 69.465 0.318 4.21 16 442.7 262.8
115 1 0 13 34.767 69.535 0.319 4.2 8 48.2 1.6
116 2 2 12 35.044 70.087 0.321 4.13 8 430.4 122.0
117 6 0 6 35.23 70.46 0.322 4.09 8 166.0 18.0
118 6 3 1 35.257 70.514 0.323 4.08 16 152.5 30.2
119 4 2 10 35.385 70.77 0.324 4.05 16 99.0 12.7
120 4 3 9 35.451 70.901 0.324 4.04 16 70.7 6.4
121 5 0 9 35.451 70.901 0.324 4.04 8 96.3 6.0
122 3 1 12 35.936 71.872 0.328 3.93 16 123.1 19.0
123 6 3 3 36.167 72.333 0.33 3.88 16 74.4 6.8
124 5 4 5 36.205 72.41 0.33 3.88 16 16.6 0.3
125 4 1 11 36.434 72.869 0.332 3.83 16 25.4 0.8
126 2 1 13 36.549 73.098 0.333 3.81 16 97.3 11.5
127 4 4 8 36.629 73.258 0.334 3.79 8 166.7 16.8
128 6 2 6 37.002 74.005 0.336 3.72 16 64.3 4.9
129 7 0 1 37.029 74.058 0.337 3.71 8 199.4 23.5
130 6 1 7 37.143 74.286 0.338 3.69 16 80.7 7.7
131 5 2 9 37.219 74.437 0.338 3.68 16 129.5 19.6
132 5 5 0 37.355 74.71 0.339 3.65 4 73.6 1.6
133 7 1 0 37.355 74.71 0.339 3.65 8 89.7 4.7
134 0 0 14 37.381 74.763 0.339 3.65 2 229.6 7.7
135 5 3 8 37.506 75.013 0.34 3.63 16 45.2 2.4
136 5 5 2 37.801 75.602 0.343 3.58 8 65.7 2.5
137 7 1 2 37.801 75.602 0.343 3.58 16 263.0 78.8
138 7 0 3 37.922 75.843 0.344 3.56 8 40.7 0.9
139 6 3 5 37.959 75.918 0.344 3.55 16 61.3 4.2
140 5 1 10 38.027 76.054 0.344 3.54 16 53.1 3.2
141 6 4 0 38.226 76.453 0.346 3.51 8 43.9 1.1
142 1 1 14 38.252 76.505 0.346 3.5 8 280.4 43.9
143 3 0 13 38.298 76.595 0.346 3.5 8 245.6 33.6
144 6 0 8 38.376 76.753 0.347 3.48 8 54.9 1.7
145 4 0 12 38.564 77.128 0.348 3.45 8 59.9 2.0
146 6 4 2 38.669 77.338 0.349 3.44 16 37.9 1.6
147 7 2 1 38.77 77.54 0.35 3.42 16 132.2 19.1
148 5 4 7 38.882 77.764 0.351 3.41 16 102.8 11.5
149 2 0 14 39.117 78.234 0.353 3.37 8 145.1 11.3
150 5 5 4 39.128 78.257 0.353 3.37 8 84.2 3.8
151 7 1 4 39.128 78.257 0.353 3.37 16 56.5 3.4
152 3 3 12 39.427 78.853 0.355 3.33 8 82.7 3.6
153 7 2 3 39.65 79.3 0.357 3.3 16 13.5 0.2
154 7 0 5 39.687 79.374 0.357 3.29 8 236.7 29.4
155 4 3 11 39.91 79.819 0.359 3.27 16 66.8 4.6
156 5 0 11 39.91 79.819 0.359 3.27 8 37.0 0.7
157 6 4 4 39.988 79.975 0.359 3.26 16 5.2 0.0
158 3 2 13 40.021 80.042 0.359 3.25 16 54.5 3.1
159 6 2 8 40.099 80.198 0.36 3.24 16 2.5 0.0
160 4 2 12 40.284 80.568 0.361 3.22 16 20.1 0.4
161 6 3 7 40.599 81.197 0.364 3.18 16 70.1 5.0
162 4 4 10 40.61 81.219 0.364 3.18 8 92.7 4.4
163 6 1 9 40.672 81.345 0.364 3.17 16 13.6 0.2
164 7 3 0 40.805 81.611 0.365 3.16 8 230.9 26.8
165 2 2 14 40.831 81.662 0.365 3.16 8 44.4 1.0
166 1 0 15 41.005 82.009 0.367 3.14 8 164.9 13.6
167 7 3 2 41.241 82.481 0.369 3.11 16 207.7 42.8
168 5 5 6 41.314 82.629 0.369 3.1 8 179.0 15.8
169 7 1 6 41.314 82.629 0.369 3.1 16 197.3 38.5
170 7 2 5 41.395 82.791 0.37 3.1 16 15.3 0.2
171 5 3 10 41.462 82.923 0.37 3.09 16 192.7 36.6
172 5 2 11 41.616 83.232 0.371 3.07 16 7.5 0.1
173 3 1 14 41.682 83.364 0.372 3.07 16 203.7 40.6
174 4 1 13 41.726 83.453 0.372 3.06 16 102.1 10.2
175 6 4 6 42.164 84.327 0.375 3.02 16 68.8 4.6
176 6 5 1 42.189 84.378 0.375 3.02 16 1.2 0.0
177 7 0 7 42.299 84.599 0.376 3.01 8 187.8 16.9
178 6 0 10 42.31 84.621 0.376 3.01 8 9.5 0.0
179 5 4 9 42.373 84.745 0.377 3.01 16 57.0 3.1
180 7 3 4 42.541 85.083 0.378 2.99 16 27.1 0.7
181 2 1 15 42.703 85.405 0.379 2.98 16 26.2 0.7
182 5 1 12 42.834 85.669 0.38 2.97 16 37.4 1.3
183 6 5 3 43.054 86.109 0.382 2.95 16 54.0 2.7
184 8 0 0 43.351 86.701 0.384 2.93 4 957.1 213.6
185 8 0 2 43.782 87.564 0.387 2.9 8 165.4 12.6
186 7 4 1 43.881 87.762 0.387 2.89 16 112.1 11.6
187 8 1 1 43.881 87.762 0.387 2.89 16 163.0 24.5
188 0 0 16 43.936 87.871 0.388 2.89 2 933.5 100.2
189 7 2 7 43.991 87.981 0.388 2.88 16 73.6 5.0
190 6 2 10 44.002 88.003 0.388 2.88 16 72.8 4.9
191 6 3 9 44.064 88.127 0.389 2.88 16 46.5 2.0
192 4 0 14 44.221 88.441 0.39 2.87 8 95.3 4.2
193 5 5 8 44.341 88.683 0.391 2.86 8 22.4 0.2
194 7 1 8 44.341 88.683 0.391 2.86 16 95.0 8.2
195 3 0 15 44.392 88.785 0.391 2.86 8 162.2 12.0
196 7 3 6 44.699 89.399 0.393 2.84 16 392.6 139.6
197 7 4 3 44.743 89.486 0.393 2.84 16 104.6 9.9
198 8 1 3 44.743 89.486 0.393 2.84 16 106.8 10.3
199 1 1 16 44.78 89.559 0.394 2.84 8 149.5 10.1
200 6 5 5 44.78 89.559 0.394 2.84 16 76.6 5.3
201 6 1 11 44.999 89.998 0.395 2.83 16 66.1 3.9
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 4.976 9.951 10.313 350.0 21.6 22.0 5.6
2 1 0 1 5.517 11.034 9.3034 1140.9 70.4 71.6 5.6
3 1 1 0 6.97 13.94 7.37088 234.6 14.5 14.7 5.6
4 1 1 2 8.578 17.156 5.99671 1009.8 62.3 63.1 5.6
5 1 0 3 8.966 17.932 5.73936 127.5 7.9 8.0 5.6
6 1 0 5 13.485 26.97 3.83576 92.7 5.7 5.8 5.6
7 0 0 6 15.082 30.163 3.43767 65.3 4.0 4.0 5.6
8 3 0 1 15.132 30.265 3.42639 242.4 15.0 15.0 5.6
9 3 1 0 15.744 31.489 3.29636 157.6 9.7 9.7 5.6
10 3 1 2 16.551 33.102 3.13987 579.2 35.7 35.8 5.6
11 1 1 6 16.684 33.369 3.11549 249.0 15.4 15.4 5.7
12 3 0 3 16.764 33.528 3.10113 90.2 5.6 5.6 5.7
13 2 1 5 16.83 33.66 3.08932 25.4 1.6 1.6 5.7
14 2 2 4 17.357 34.713 2.99835 1621.6 100.0 100.0 5.7
15 2 0 6 18.161 36.323 2.86968 48.6 3.0 3.0 5.7
16 3 2 1 18.204 36.409 2.86311 60.5 3.7 3.7 5.7
17 1 0 7 18.388 36.776 2.83547 142.9 8.8 8.8 5.7
18 4 0 2 20.733 41.467 2.52658 63.1 3.9 3.9 5.7
19 4 1 1 20.882 41.764 2.50941 106.4 6.6 6.5 5.7
20 3 3 2 21.977 43.955 2.39007 311.8 19.2 19.1 5.7
21 3 1 6 22.082 44.165 2.37927 706.1 43.5 43.1 5.7
22 3 0 7 23.454 46.908 2.24731 33.5 2.1 2.0 5.7
23 1 0 9 23.554 47.108 2.23832 19.2 1.2 1.2 5.7
24 4 1 5 24.516 49.033 2.15558 24.1 1.5 1.5 5.7
25 4 0 6 25.512 51.025 2.07673 51.1 3.2 3.1 5.8
26 4 3 1 25.545 51.091 2.07423 136.7 8.4 8.3 5.8
27 3 2 7 25.686 51.372 2.06365 40.7 2.5 2.5 5.8
28 3 1 8 26.132 52.264 2.03084 39.3 2.4 2.4 5.8
29 5 1 2 26.49 52.981 2.0053 156.3 9.6 9.5 5.8
30 3 3 6 26.582 53.164 1.9989 60.1 3.7 3.6 5.8
31 1 1 10 26.764 53.528 1.9863 76.1 4.7 4.6 5.8
32 4 2 6 27.622 55.244 1.92922 19.7 1.2 1.2 5.8
33 5 2 1 27.653 55.306 1.92722 20.0 1.2 1.2 5.8
34 4 1 7 27.786 55.573 1.91872 68.3 4.2 4.1 5.8
35 3 0 9 27.875 55.749 1.91312 53.1 3.3 3.2 5.8
36 4 3 5 28.732 57.464 1.86068 88.8 5.5 5.3 5.8
37 4 4 0 29.039 58.078 1.84272 766.7 47.3 46.0 5.8
38 4 0 8 29.211 58.421 1.83283 1472.2 90.8 88.4 5.8
39 4 4 2 29.544 59.088 1.81399 32.5 2.0 1.9 5.8
40 3 3 8 30.191 60.382 1.77867 35.5 2.2 2.1 5.8
41 5 3 2 30.518 61.035 1.76143 67.5 4.2 4.0 5.8
42 5 1 6 30.601 61.202 1.7571 83.8 5.2 5.0 5.8
43 3 1 10 30.767 61.535 1.74851 55.4 3.4 3.3 5.8
44 6 0 0 30.987 61.974 1.73733 29.9 1.8 1.8 5.8
45 0 0 12 31.358 62.717 1.71883 18.0 1.1 1.1 5.8
46 4 3 7 31.707 63.413 1.70189 71.9 4.4 4.3 5.9
47 4 1 9 31.788 63.576 1.69798 59.6 3.7 3.6 5.9
48 5 4 1 33.446 66.891 1.62291 29.6 1.8 1.8 5.9
49 5 1 8 33.944 67.888 1.60187 26.7 1.6 1.6 5.9
50 5 3 6 34.33 68.659 1.58606 38.7 2.4 2.3 5.9
51 5 4 3 34.377 68.753 1.58415 29.0 1.8 1.7 5.9
52 6 1 5 34.416 68.832 1.58257 18.0 1.1 1.1 5.9
53 3 3 10 34.486 68.972 1.57974 21.7 1.3 1.3 5.9
54 6 2 4 34.732 69.465 1.56993 262.8 16.2 15.5 5.9
55 2 2 12 35.044 70.087 1.55775 122.0 7.5 7.2 5.9
56 6 3 1 35.257 70.514 1.54953 48.2 3.0 2.8 5.9
57 3 1 12 35.936 71.872 1.52408 19.0 1.2 1.1 5.9
58 4 4 8 36.629 73.258 1.49918 16.8 1.0 1.0 6.0
59 7 0 1 37.029 74.058 1.48528 28.4 1.8 1.7 6.0
60 5 2 9 37.219 74.437 1.47879 19.6 1.2 1.1 6.0
61 7 1 2 37.801 75.602 1.45934 81.2 5.0 4.7 6.0
62 1 1 14 38.252 76.505 1.44471 44.9 2.8 2.6 6.0
63 3 0 13 38.298 76.595 1.44327 33.6 2.1 2.0 6.0
64 7 2 1 38.77 77.54 1.42841 19.1 1.2 1.1 6.0
65 2 0 14 39.117 78.234 1.41773 18.5 1.1 1.1 6.0
66 7 0 5 39.687 79.374 1.40067 29.4 1.8 1.7 6.0
67 7 3 0 40.805 81.611 1.36874 27.8 1.7 1.6 6.1
68 7 3 2 41.241 82.481 1.35684 42.8 2.6 2.5 6.1
69 7 1 6 41.314 82.629 1.35485 54.3 3.4 3.1 6.1
70 5 3 10 41.462 82.923 1.35091 36.6 2.3 2.1 6.1
71 3 1 14 41.682 83.364 1.34505 40.6 2.5 2.3 6.1
72 7 0 7 42.299 84.599 1.32906 17.0 1.0 1.0 6.1
73 8 0 0 43.351 86.701 1.303 213.6 13.2 12.1 6.1
74 8 1 1 43.881 87.762 1.29041 36.1 2.2 2.0 6.2
75 0 0 16 43.936 87.871 1.28912 100.2 6.2 5.7 6.2
76 7 3 6 44.699 89.399 1.27165 139.6 8.6 7.9 6.2
77 8 1 3 44.743 89.486 1.27067 20.2 1.2 1.1 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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