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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BRACKEBUSCHITE
3, t-brackebuschite, s-brackebuschite
Pb(2)(Mn,Fe,Zn)[VO(4)](2)(OH)
Monoclinic P 2(1)/m Z = 2
P2(1)/m
8 .4 .16
Ref.Str.:
Lafuente B., Downs R.T. (2016)
* Acta Cryst., E72, 293-296
L: $Pb2 Mn0.82 Fe0.09 Zn0.09 V1.98 As0.02 O9 H1$
R: Locality - Sierra de Cordoba, Argentina.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.6495 alpha = 90.0
b = 6.1262 beta = 112.19
c = 8.9241 gamma = 90.0
Unit cell volume (cub. angs.) = 387.22
Molar volume ( cub.cm/mol.) = 116.62
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3242 0.75 0.3974 0.0 Pb = 1.00
2 0.7419 0.75 0.2562 0.0 Pb = 1.00
3 0.0 0.0 0.0 0.0 Mn = 0.82, Fe = 0.09, Zn = 0.09
4 0.559 0.75 0.824 0.0 V = 0.99, As = 0.01
5 0.9605 0.75 0.6618 0.0 V = 0.99, As = 0.01
6 0.4927 0.9756 0.7041 0.0 O = 1.00
7 0.4546 0.75 0.9583 0.0 O = 1.00
8 0.8084 0.75 0.9407 0.0 O = 1.00
9 0.7301 0.75 0.5441 0.0 O = 1.00
10 0.0115 0.9882 0.7801 0.0 O = 1.00
11 0.0767 0.75 0.5377 0.0 O = 1.00
12 0.1837 0.75 0.0814 0.0 O = 1.00
13 0.268 0.75 0.034 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3242 0.75 0.3974
2 2 0.7419 0.75 0.2562
3 3 0.0 0.0 0.0
4 4 0.559 0.75 0.824
5 5 0.9605 0.75 0.6618
6 6 0.4927 0.9756 0.7041
7 7 0.4546 0.75 0.9583
8 8 0.8084 0.75 0.9407
9 9 0.7301 0.75 0.5441
10 10 0.0115 0.9882 0.7801
11 11 0.0767 0.75 0.5377
12 12 0.1837 0.75 0.0814
13 13 0.268 0.75 0.034
14 1 0.6758 0.25 0.6026
15 2 0.2581 0.25 0.7438
16 3 0.0 0.5 0.0
17 4 0.441 0.25 0.176
18 5 0.0395 0.25 0.3382
19 6 0.5073 0.4756 0.2959
20 7 0.5454 0.25 0.0417
21 8 0.1916 0.25 0.0593
22 9 0.2699 0.25 0.4559
23 10 0.9885 0.4882 0.2199
24 11 0.9233 0.25 0.4623
25 12 0.8163 0.25 0.9186
26 13 0.732 0.25 0.966
27 6 0.4927 0.5244 0.7041
28 10 0.0115 0.5118 0.7801
29 6 0.5073 0.0244 0.2959
30 10 0.9885 0.0118 0.2199
X-ray density (g/cm cub.) = 6.15
MU (1/cm) = 1509.251 Mass attenuation coefficient (cm**2/g) = 245.258
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.144 9
2.8982 6
2.8779 9
2.6355 11
2.6107 12
2.5621 6
2.9331 10
2.8982 6
2.5621 6
2.9331 10
2 Pb 3.144 8
2.7352 7
3.0443 8
2.6048 9
2.8303 11
2.5791 6
2.588 10
2.5791 6
2.588 10
3 Mn ,Fe ,Zn 2.724 6
2.0464 8
1.9986 10
2.0191 12
2.0464 8
2.0191 12
1.9986 10
4 V ,As 2.496 4
1.7036 6
1.6725 7
1.7952 8
1.7036 6
5 V ,As 2.496 4
1.6768 9
1.7563 10
1.6614 11
1.7563 10
6 O 3.264 6
2.7642 7
2.8893 8
3.0341 9
2.7901 9
3.0063 12
2.7641 6
7 O 3.264 6
2.7642 6
2.7695 8
2.6872 12
3.1668 7
3.1668 7
2.7642 6
8 O 3.264 10
2.8893 6
2.7695 7
2.8774 10
2.6636 12
2.8434 10
3.0715 12
3.0715 12
2.8893 6
2.8774 10
2.8434 10
9 O 3.264 7
3.0341 6
2.7881 10
2.6734 11
2.7901 6
3.0341 6
2.7881 10
2.7901 6
10 O 3.264 9
2.8774 8
2.7881 9
2.8058 11
2.9015 12
2.8434 8
3.1024 11
2.7792 12
3.2077 10
2.9185 10
11 O 3.264 7
2.6734 9
2.8058 10
3.1024 10
3.2582 11
3.2582 11
2.8058 10
3.1024 10
12 O 3.264 10
2.6872 7
2.6636 8
2.9015 10
3.0063 6
3.0715 8
3.0715 8
2.7792 10
2.9015 10
3.0063 6
2.7792 10
13 H 1.632 1
0.8949 12
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 1 6.214 12.429 0.061 167.71 2 76.5 1308.2
2 1 0 0 7.255 14.51 0.071 122.45 2 21.6 76.5
3 1 0 -1 7.566 15.133 0.074 112.4 2 27.6 114.1
4 0 1 1 10.472 20.944 0.102 57.63 4 172.2 4560.4
5 1 1 0 11.131 22.261 0.108 50.77 4 39.1 206.6
6 1 0 1 11.24 22.481 0.109 49.74 2 111.6 826.4
7 1 1 -1 11.339 22.678 0.11 48.85 4 48.3 304.5
8 1 0 -2 11.849 23.699 0.115 44.55 2 62.7 234.0
9 0 0 2 12.504 25.007 0.121 39.8 2 94.2 471.1
10 2 0 -1 13.545 27.09 0.131 33.61 2 52.8 124.9
11 1 1 1 14.096 28.191 0.136 30.89 4 135.2 1505.4
12 1 1 -2 14.593 29.187 0.141 28.68 4 63.7 311.0
13 2 0 0 14.63 29.26 0.141 28.53 2 101.1 389.0
14 0 1 2 15.137 30.275 0.146 26.52 4 139.9 1383.9
15 2 0 -2 15.269 30.538 0.147 26.03 2 186.3 1205.6
16 2 1 -1 16.021 32.043 0.154 23.47 4 344.0 7411.6
17 1 0 2 16.794 33.587 0.162 21.2 2 135.5 519.0
18 2 1 0 16.962 33.924 0.163 20.74 4 88.1 429.7
19 0 2 0 16.978 33.957 0.163 20.7 2 328.9 2986.3
20 1 0 -3 17.5 35.001 0.168 19.38 2 322.6 2689.1
21 2 1 -2 17.525 35.049 0.168 19.32 4 140.4 1015.7
22 2 0 1 18.066 36.132 0.173 18.07 2 162.3 635.3
23 0 2 1 18.145 36.291 0.174 17.9 4 150.0 1074.7
24 1 2 0 18.551 37.102 0.178 17.05 4 105.1 502.3
25 1 2 -1 18.683 37.365 0.179 16.79 4 76.8 264.4
26 1 1 2 18.888 37.776 0.181 16.39 4 305.2 4071.8
27 0 0 3 18.951 37.901 0.182 16.27 2 111.2 268.1
28 2 0 -3 19.12 38.24 0.183 15.95 2 93.9 187.4
29 1 1 -3 19.529 39.058 0.187 15.22 4 92.6 348.5
30 2 1 1 20.045 40.091 0.192 14.36 4 152.1 885.9
31 1 2 1 20.554 41.108 0.196 13.58 4 5.1 1.0
32 3 0 -1 20.642 41.283 0.197 13.45 2 37.3 24.9
33 0 1 3 20.859 41.717 0.199 13.14 4 23.8 19.8
34 1 2 -2 20.915 41.83 0.2 13.06 4 134.3 628.5
35 3 0 -2 21.001 42.002 0.2 12.95 2 53.0 48.5
36 2 1 -3 21.015 42.03 0.2 12.93 4 152.1 797.4
37 0 2 2 21.316 42.632 0.203 12.52 4 89.0 264.4
38 2 2 -1 21.983 43.966 0.209 11.68 4 24.1 18.1
39 3 0 0 22.263 44.527 0.212 11.35 2 181.7 500.2
40 3 1 -1 22.43 44.861 0.213 11.16 4 95.1 269.2
41 2 2 0 22.711 45.423 0.216 10.85 4 257.9 1925.8
42 3 1 -2 22.767 45.534 0.216 10.8 4 7.8 1.8
43 2 0 2 22.945 45.89 0.218 10.61 2 10.3 1.5
44 1 0 3 22.978 45.957 0.218 10.57 2 236.8 791.0
45 2 2 -2 23.155 46.31 0.22 10.39 4 174.6 844.9
46 3 0 -3 23.268 46.535 0.221 10.28 2 95.9 126.2
47 1 0 -4 23.744 47.488 0.225 9.82 2 1.3 0.0
48 3 1 0 23.955 47.911 0.227 9.62 4 91.1 212.9
49 2 0 -4 24.248 48.495 0.23 9.36 2 100.6 126.3
50 1 2 2 24.255 48.509 0.23 9.35 4 54.7 74.7
51 2 1 2 24.601 49.201 0.233 9.06 4 40.4 39.3
52 1 1 3 24.632 49.264 0.233 9.03 4 22.3 12.0
53 1 2 -3 24.782 49.564 0.234 8.91 4 273.4 1776.4
54 3 1 -3 24.907 49.814 0.235 8.8 4 91.0 194.4
55 2 2 1 25.211 50.423 0.238 8.56 4 78.4 140.4
56 1 1 -4 25.36 50.72 0.239 8.45 4 226.9 1160.6
57 3 0 1 25.566 51.133 0.241 8.3 2 245.4 666.7
58 0 0 4 25.658 51.317 0.242 8.23 2 62.9 43.4
59 2 1 -4 25.84 51.68 0.244 8.1 4 95.5 196.9
60 0 2 3 25.896 51.791 0.244 8.06 4 20.9 9.4
61 2 2 -3 26.028 52.056 0.245 7.96 4 173.8 642.0
62 0 3 1 26.82 53.641 0.252 7.44 4 164.0 533.8
63 3 0 -4 27.069 54.139 0.254 7.28 2 29.6 8.5
64 3 1 1 27.103 54.205 0.255 7.26 4 92.1 164.4
65 1 3 0 27.12 54.24 0.255 7.25 4 34.0 22.3
66 0 1 4 27.191 54.382 0.255 7.21 4 38.7 28.7
67 1 3 -1 27.218 54.436 0.256 7.19 4 37.1 26.4
68 3 2 -1 27.242 54.485 0.256 7.18 4 37.9 27.6
69 3 2 -2 27.535 55.07 0.258 7.01 4 17.0 5.4
70 4 0 -2 27.932 55.864 0.262 6.78 2 307.3 854.2
71 4 0 -1 28.356 56.713 0.265 6.55 2 85.1 63.4
72 3 1 -4 28.549 57.099 0.267 6.45 4 257.6 1142.3
73 3 2 0 28.577 57.154 0.267 6.44 4 101.5 177.0
74 1 3 1 28.648 57.297 0.268 6.4 4 123.8 262.0
75 2 0 3 28.742 57.484 0.269 6.36 2 99.1 83.3
76 1 3 -2 28.931 57.862 0.27 6.26 4 49.8 41.5
77 4 0 -3 29.112 58.224 0.272 6.18 2 189.7 296.6
78 2 2 2 29.149 58.298 0.272 6.16 4 15.4 3.9
79 1 2 3 29.177 58.354 0.273 6.15 4 237.5 924.7
80 0 3 2 29.249 58.497 0.273 6.11 4 126.4 260.4
81 4 1 -2 29.384 58.767 0.274 6.05 4 13.6 3.0
82 3 2 -3 29.422 58.844 0.275 6.03 4 118.8 226.9
83 1 0 4 29.652 59.303 0.277 5.93 2 146.0 168.4
84 2 3 -1 29.782 59.564 0.278 5.87 4 284.4 1265.9
85 4 1 -1 29.794 59.589 0.278 5.86 4 161.1 405.9
86 1 2 -4 29.827 59.655 0.278 5.85 4 83.7 109.3
87 3 0 2 30.157 60.315 0.281 5.71 2 21.1 3.4
88 2 1 3 30.168 60.337 0.281 5.7 4 23.8 8.6
89 2 0 -5 30.229 60.457 0.281 5.68 2 19.1 2.8
90 2 2 -4 30.259 60.518 0.282 5.66 4 24.6 9.1
91 4 0 0 30.341 60.683 0.282 5.63 2 181.1 246.2
92 2 3 0 30.373 60.745 0.283 5.62 4 77.6 90.2
93 1 0 -5 30.478 60.956 0.284 5.57 2 160.2 190.7
94 4 1 -3 30.528 61.055 0.284 5.55 4 145.3 312.7
95 2 3 -2 30.736 61.473 0.286 5.47 4 120.9 213.2
96 1 1 4 31.052 62.105 0.288 5.35 4 217.3 673.8
97 3 2 1 31.404 62.808 0.291 5.22 4 325.0 1469.6
98 0 2 4 31.484 62.969 0.292 5.19 4 48.6 32.7
99 3 1 2 31.545 63.089 0.292 5.17 4 175.4 424.1
100 2 1 -5 31.614 63.228 0.293 5.14 4 10.4 1.5
101 1 3 2 31.65 63.3 0.293 5.13 4 273.8 1025.8
102 4 1 0 31.724 63.448 0.294 5.1 4 94.6 121.7
103 4 0 -4 31.783 63.566 0.294 5.08 2 174.1 205.5
104 1 1 -5 31.857 63.715 0.295 5.06 4 120.3 195.1
105 3 0 -5 32.048 64.096 0.297 4.99 2 228.9 348.7
106 1 3 -3 32.094 64.187 0.297 4.97 4 78.6 81.9
107 2 3 1 32.458 64.916 0.3 4.85 4 115.5 172.9
108 3 2 -4 32.731 65.463 0.302 4.77 4 105.7 142.1
109 0 0 5 32.769 65.538 0.303 4.76 2 127.3 102.8
110 0 3 3 33.043 66.087 0.305 4.67 4 28.3 10.0
111 4 1 -4 33.132 66.263 0.306 4.65 4 141.0 246.3
112 2 3 -3 33.158 66.315 0.306 4.64 4 119.8 177.6
113 3 1 -5 33.391 66.782 0.308 4.57 4 79.8 77.6
114 4 2 -2 33.504 67.007 0.309 4.54 4 292.0 1032.2
115 4 0 1 33.722 67.444 0.31 4.47 2 13.9 1.1
116 4 2 -1 33.886 67.772 0.312 4.43 4 23.0 6.3
117 0 1 5 34.097 68.195 0.313 4.37 4 126.5 186.6
118 3 3 -1 34.212 68.424 0.314 4.34 4 77.7 69.9
119 2 2 3 34.235 68.469 0.314 4.34 4 24.9 7.2
120 3 3 -2 34.468 68.936 0.316 4.28 4 1.2 0.0
121 4 2 -3 34.571 69.142 0.317 4.25 4 105.1 125.2
122 4 1 1 35.033 70.066 0.321 4.14 4 0.3 0.0
123 1 2 4 35.063 70.126 0.321 4.13 4 65.5 47.3
124 2 0 4 35.3 70.599 0.323 4.07 2 128.4 89.6
125 3 3 0 35.39 70.779 0.324 4.05 4 75.7 61.9
126 3 2 2 35.526 71.053 0.325 4.02 4 39.6 16.9
127 2 2 -5 35.592 71.184 0.325 4.01 4 38.6 15.9
128 4 2 0 35.696 71.391 0.326 3.99 4 47.4 23.9
129 0 4 0 35.734 71.468 0.326 3.98 2 387.8 797.8
130 4 0 -5 35.763 71.526 0.327 3.97 2 77.0 31.4
131 3 0 3 35.787 71.574 0.327 3.97 2 232.3 285.4
132 5 0 -2 35.808 71.616 0.327 3.96 2 104.2 57.4
133 1 2 -5 35.822 71.643 0.327 3.96 4 269.0 764.3
134 2 3 2 35.9 71.801 0.328 3.94 4 33.3 11.7
135 1 3 3 35.926 71.851 0.328 3.94 4 18.7 3.7
136 3 3 -3 36.145 72.29 0.33 3.89 4 83.0 71.5
137 5 0 -3 36.226 72.453 0.33 3.87 2 22.0 2.5
138 0 4 1 36.439 72.879 0.332 3.83 4 65.0 43.1
139 1 3 -4 36.51 73.02 0.333 3.81 4 190.7 370.2
140 2 1 4 36.585 73.17 0.333 3.8 4 105.1 111.9
141 1 4 0 36.693 73.385 0.334 3.78 4 21.7 4.7
142 1 4 -1 36.776 73.551 0.335 3.76 4 12.3 1.5
143 5 0 -1 36.798 73.596 0.335 3.76 2 6.6 0.2
144 2 3 -4 36.901 73.801 0.336 3.74 4 78.6 61.6
145 1 0 5 36.903 73.805 0.336 3.74 2 96.0 46.0
146 2 0 -6 36.972 73.944 0.336 3.73 2 186.2 172.2
147 4 2 -4 37.03 74.06 0.337 3.71 4 59.4 35.0
148 4 1 -5 37.042 74.083 0.337 3.71 4 22.3 4.9
149 3 1 3 37.065 74.13 0.337 3.71 4 93.1 85.8
150 5 1 -2 37.086 74.172 0.337 3.7 4 40.8 16.4
151 3 2 -5 37.277 74.554 0.339 3.67 4 110.2 118.8
152 5 1 -3 37.499 74.998 0.34 3.63 4 7.4 0.5
153 1 0 -6 37.811 75.621 0.343 3.58 2 166.9 132.8
154 3 3 1 37.945 75.889 0.344 3.55 4 80.8 61.9
155 0 2 5 37.952 75.904 0.344 3.55 4 65.7 40.9
156 1 4 1 38.002 76.005 0.344 3.54 4 83.0 65.2
157 0 3 4 38.018 76.037 0.344 3.54 4 31.0 9.1
158 3 0 -6 38.026 76.052 0.344 3.54 2 88.0 36.6
159 5 0 -4 38.035 76.071 0.344 3.54 2 71.5 24.1
160 5 1 -1 38.063 76.126 0.345 3.53 4 167.2 263.6
161 1 1 5 38.167 76.333 0.345 3.52 4 125.1 146.8
162 2 1 -6 38.235 76.47 0.346 3.51 4 95.3 85.0
163 1 4 -2 38.248 76.496 0.346 3.5 4 58.7 32.2
164 4 0 2 38.333 76.665 0.347 3.49 2 34.9 5.7
165 0 4 2 38.525 77.051 0.348 3.46 4 75.1 52.1
166 4 2 1 38.85 77.7 0.351 3.41 4 47.8 20.8
167 2 4 -1 38.994 77.988 0.352 3.39 4 37.4 12.7
168 1 1 -6 39.065 78.13 0.352 3.38 4 42.3 16.2
169 5 0 0 39.156 78.313 0.353 3.37 2 66.8 20.1
170 3 3 -4 39.17 78.34 0.353 3.37 4 240.0 517.3
171 3 1 -6 39.278 78.556 0.354 3.35 4 215.7 416.0
172 5 1 -4 39.287 78.575 0.354 3.35 4 50.4 22.7
173 2 4 0 39.516 79.033 0.356 3.32 4 96.9 83.2
174 4 1 2 39.582 79.164 0.356 3.31 4 82.2 59.7
175 2 4 -2 39.84 79.681 0.358 3.27 4 154.1 207.4
176 4 3 -2 39.89 79.78 0.358 3.27 4 15.9 2.2
177 4 3 -1 40.248 80.496 0.361 3.22 4 158.7 216.7
178 2 2 4 40.349 80.698 0.362 3.21 4 205.4 361.4
179 5 1 0 40.399 80.797 0.362 3.21 4 231.8 459.6
180 0 0 6 40.504 81.008 0.363 3.19 2 134.4 76.9
181 2 3 3 40.576 81.151 0.364 3.19 4 26.2 5.8
182 1 4 2 40.661 81.322 0.364 3.18 4 104.0 91.7
183 4 2 -5 40.793 81.586 0.365 3.16 4 122.6 126.8
184 3 2 3 40.816 81.631 0.365 3.16 4 204.2 351.2
185 5 2 -2 40.836 81.671 0.366 3.16 4 44.1 16.4
186 4 3 -3 40.893 81.785 0.366 3.15 4 143.6 173.4
187 4 0 -6 40.927 81.854 0.366 3.15 2 27.2 3.1
188 1 4 -3 41.063 82.127 0.367 3.13 4 255.4 544.8
189 5 0 -5 41.176 82.352 0.368 3.12 2 178.1 132.0
190 5 2 -3 41.238 82.475 0.368 3.11 4 15.7 2.0
191 1 3 4 41.358 82.717 0.369 3.1 4 207.7 356.9
192 2 4 1 41.395 82.791 0.37 3.1 4 128.0 135.3
193 0 1 6 41.737 83.474 0.372 3.06 4 39.8 12.9
194 5 2 -1 41.788 83.577 0.373 3.06 4 62.8 32.2
195 3 3 2 41.799 83.597 0.373 3.06 4 156.8 200.5
196 2 3 -5 41.861 83.722 0.373 3.05 4 12.6 1.3
197 1 2 5 41.889 83.779 0.373 3.05 4 13.2 1.4
198 0 4 3 41.931 83.863 0.374 3.04 4 82.2 54.9
199 2 2 -6 41.956 83.913 0.374 3.04 4 131.1 139.4
200 4 3 0 41.96 83.92 0.374 3.04 4 86.6 60.9
201 2 4 -3 42.037 84.073 0.374 3.03 4 86.0 59.9
202 1 3 -5 42.08 84.16 0.375 3.03 4 109.1 96.3
203 4 1 -6 42.157 84.315 0.375 3.02 4 3.2 0.1
204 5 1 -5 42.405 84.811 0.377 3.0 4 58.3 27.3
205 3 0 4 42.417 84.833 0.377 3.0 2 71.9 20.7
206 2 0 5 42.708 85.416 0.379 2.98 2 30.2 3.6
207 1 2 -6 42.769 85.538 0.38 2.97 4 118.6 111.5
208 5 0 1 42.825 85.65 0.38 2.97 2 242.2 232.2
209 3 2 -6 42.979 85.957 0.381 2.96 4 125.8 124.8
210 5 2 -4 42.988 85.975 0.381 2.95 4 4.5 0.2
211 3 4 -1 43.013 86.027 0.381 2.95 4 34.5 9.4
212 4 3 -4 43.238 86.477 0.383 2.94 4 134.3 141.2
213 3 4 -2 43.253 86.505 0.383 2.94 4 41.5 13.5
214 4 2 2 43.277 86.554 0.383 2.93 4 14.4 1.6
215 3 3 -5 43.477 86.953 0.385 2.92 4 72.0 40.3
216 3 1 4 43.641 87.282 0.386 2.91 4 79.5 49.1
217 2 1 5 43.931 87.863 0.388 2.89 4 154.2 183.3
218 5 1 1 44.048 88.097 0.389 2.88 4 12.3 1.2
219 5 2 0 44.082 88.165 0.389 2.88 4 119.8 110.2
220 4 0 3 44.117 88.233 0.389 2.88 2 77.2 22.9
221 3 4 0 44.119 88.237 0.389 2.88 4 150.1 173.0
222 0 3 5 44.13 88.26 0.389 2.88 4 120.2 110.8
223 2 4 2 44.603 89.205 0.393 2.85 4 4.7 0.2
224 2 0 -7 44.621 89.242 0.393 2.85 2 43.3 7.1
225 1 4 3 44.626 89.253 0.393 2.85 4 182.1 251.9
226 6 0 -3 44.639 89.278 0.393 2.85 2 27.4 2.9
227 6 0 -2 44.833 89.666 0.394 2.84 2 149.6 84.7
228 3 4 -3 44.835 89.671 0.394 2.84 4 67.1 34.0
229 1 0 6 44.987 89.974 0.395 2.83 2 33.4 4.2
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 1 6.214 12.429 8.26286 1308.2 17.7 17.9 5.6
2 1 0 0 7.255 14.51 7.0827 76.5 1.0 1.0 5.6
3 1 0 -1 7.566 15.133 6.79293 114.1 1.5 1.6 5.6
4 0 1 1 10.472 20.944 4.92117 4560.4 61.5 62.1 5.6
5 1 1 0 11.131 22.261 4.63343 206.6 2.8 2.8 5.6
6 1 0 1 11.24 22.481 4.58876 826.4 11.2 11.2 5.6
7 1 1 -1 11.339 22.678 4.54938 304.5 4.1 4.1 5.6
8 1 0 -2 11.849 23.699 4.356 234.0 3.2 3.2 5.6
9 0 0 2 12.504 25.007 4.13143 471.1 6.4 6.4 5.6
10 2 0 -1 13.545 27.09 3.819 124.9 1.7 1.7 5.6
11 1 1 1 14.096 28.191 3.6727 1505.4 20.3 20.4 5.6
12 1 1 -2 14.593 29.187 3.55006 311.0 4.2 4.2 5.6
13 2 0 0 14.63 29.26 3.54135 389.0 5.2 5.3 5.6
14 0 1 2 15.137 30.275 3.4253 1383.9 18.7 18.7 5.6
15 2 0 -2 15.269 30.538 3.39647 1205.6 16.3 16.3 5.6
16 2 1 -1 16.021 32.043 3.24085 7411.6 100.0 100.0 5.6
17 1 0 2 16.794 33.587 3.0958 519.0 7.0 7.0 5.7
18 0 2 0 16.978 33.957 3.0631 3416.0 46.1 46.0 5.7
19 1 0 -3 17.5 35.001 2.97449 3704.8 50.0 49.9 5.7
20 2 0 1 18.066 36.132 2.88431 635.3 8.6 8.5 5.7
21 0 2 1 18.145 36.291 2.8721 1074.7 14.5 14.4 5.7
22 1 2 0 18.551 37.102 2.81144 502.3 6.8 6.7 5.7
23 1 2 -1 18.683 37.365 2.79234 264.4 3.6 3.5 5.7
24 1 1 2 18.888 37.776 2.76305 4071.8 54.9 54.7 5.7
25 0 0 3 18.951 37.901 2.75429 268.1 3.6 3.6 5.7
26 2 0 -3 19.12 38.24 2.73078 187.4 2.5 2.5 5.7
27 1 1 -3 19.529 39.058 2.67576 348.5 4.7 4.7 5.7
28 2 1 1 20.045 40.091 2.60955 885.9 12.0 11.9 5.7
29 1 2 -2 20.915 41.83 2.50563 628.5 8.5 8.4 5.7
30 2 1 -3 21.015 42.03 2.4942 845.9 11.4 11.3 5.7
31 0 2 2 21.316 42.632 2.46058 264.4 3.6 3.5 5.7
32 3 0 0 22.263 44.527 2.3609 500.2 6.7 6.7 5.7
33 3 1 -1 22.43 44.861 2.34422 269.2 3.6 3.6 5.7
34 2 2 0 22.711 45.423 2.31672 1925.8 26.0 25.6 5.7
35 1 0 3 22.978 45.957 2.29124 791.0 10.7 10.5 5.7
36 2 2 -2 23.155 46.31 2.27469 844.9 11.4 11.2 5.7
37 3 0 -3 23.268 46.535 2.26431 126.2 1.7 1.7 5.7
38 3 1 0 23.955 47.911 2.20297 212.9 2.9 2.8 5.7
39 2 0 -4 24.248 48.495 2.178 201.0 2.7 2.7 5.7
40 1 2 -3 24.782 49.564 2.13392 1776.4 24.0 23.5 5.7
41 3 1 -3 24.907 49.814 2.12388 194.4 2.6 2.6 5.7
42 2 2 1 25.211 50.423 2.09988 140.4 1.9 1.9 5.8
43 1 1 -4 25.36 50.72 2.08838 1160.6 15.7 15.4 5.8
44 3 0 1 25.566 51.133 2.07263 666.7 9.0 8.8 5.8
45 2 1 -4 25.84 51.68 2.05216 196.9 2.7 2.6 5.8
46 2 2 -3 26.028 52.056 2.03836 642.0 8.7 8.5 5.8
47 0 3 1 26.82 53.641 1.98242 533.8 7.2 7.0 5.8
48 3 1 1 27.103 54.205 1.96331 186.8 2.5 2.5 5.8
49 4 0 -2 27.932 55.864 1.9095 854.2 11.5 11.2 5.8
50 3 1 -4 28.549 57.099 1.87158 1319.2 17.8 17.3 5.8
51 1 3 1 28.648 57.297 1.86567 262.0 3.5 3.4 5.8
52 2 0 3 28.742 57.484 1.86011 83.3 1.1 1.1 5.8
53 4 0 -3 29.112 58.224 1.83849 296.6 4.0 3.9 5.8
54 1 2 3 29.177 58.354 1.83474 928.6 12.5 12.2 5.8
55 0 3 2 29.249 58.497 1.83065 260.4 3.5 3.4 5.8
56 3 2 -3 29.422 58.844 1.82082 226.9 3.1 3.0 5.8
57 1 0 4 29.652 59.303 1.80799 168.4 2.3 2.2 5.8
58 2 3 -1 29.782 59.564 1.80079 1671.8 22.6 21.9 5.8
59 1 2 -4 29.827 59.655 1.79831 109.3 1.5 1.4 5.8
60 4 0 0 30.341 60.683 1.77067 246.2 3.3 3.2 5.8
61 2 3 0 30.373 60.745 1.76903 90.2 1.2 1.2 5.8
62 1 0 -5 30.478 60.956 1.76349 190.7 2.6 2.5 5.8
63 4 1 -3 30.528 61.055 1.76091 312.7 4.2 4.1 5.8
64 2 3 -2 30.736 61.473 1.75011 213.2 2.9 2.8 5.8
65 1 1 4 31.052 62.105 1.73405 673.8 9.1 8.8 5.8
66 3 2 1 31.404 62.808 1.71659 1469.6 19.8 19.1 5.9
67 3 1 2 31.545 63.089 1.70972 424.1 5.7 5.5 5.9
68 1 3 2 31.65 63.3 1.70462 1025.8 13.8 13.3 5.9
69 4 1 0 31.724 63.448 1.70105 121.7 1.6 1.6 5.9
70 4 0 -4 31.783 63.566 1.69823 205.5 2.8 2.7 5.9
71 1 1 -5 31.857 63.715 1.69468 195.1 2.6 2.5 5.9
72 3 0 -5 32.048 64.096 1.68567 348.7 4.7 4.5 5.9
73 1 3 -3 32.094 64.187 1.68351 81.9 1.1 1.1 5.9
74 2 3 1 32.458 64.916 1.66664 172.9 2.3 2.2 5.9
75 3 2 -4 32.731 65.463 1.65426 142.1 1.9 1.8 5.9
76 0 0 5 32.769 65.538 1.65257 102.8 1.4 1.3 5.9
77 4 1 -4 33.132 66.263 1.63652 423.8 5.7 5.5 5.9
78 3 1 -5 33.391 66.782 1.62526 77.6 1.0 1.0 5.9
79 4 2 -2 33.504 67.007 1.62043 1032.2 13.9 13.3 5.9
80 0 1 5 34.097 68.195 1.59554 186.6 2.5 2.4 5.9
81 3 3 -1 34.212 68.424 1.59085 77.1 1.0 1.0 5.9
82 4 2 -3 34.571 69.142 1.57635 125.2 1.7 1.6 5.9
83 2 0 4 35.3 70.599 1.5479 89.6 1.2 1.2 5.9
84 0 4 0 35.734 71.468 1.53155 829.2 11.2 10.6 5.9
85 3 0 3 35.787 71.574 1.52959 342.8 4.6 4.4 5.9
86 1 2 -5 35.822 71.643 1.52831 764.3 10.3 9.8 5.9
87 1 3 -4 36.51 73.02 1.50338 370.2 5.0 4.7 6.0
88 2 1 4 36.585 73.17 1.50074 111.9 1.5 1.4 6.0
89 2 3 -4 36.901 73.801 1.4897 107.6 1.5 1.4 6.0
90 2 0 -6 36.972 73.944 1.48724 172.2 2.3 2.2 6.0
91 3 1 3 37.065 74.13 1.48403 102.2 1.4 1.3 6.0
92 3 2 -5 37.277 74.554 1.47681 118.8 1.6 1.5 6.0
93 1 0 -6 37.811 75.621 1.45903 132.8 1.8 1.7 6.0
94 3 3 1 37.945 75.889 1.45465 102.7 1.4 1.3 6.0
95 1 4 1 38.002 76.005 1.45277 110.8 1.5 1.4 6.0
96 5 1 -1 38.063 76.126 1.4508 287.7 3.9 3.7 6.0
97 1 1 5 38.167 76.333 1.44746 146.8 2.0 1.9 6.0
98 2 1 -6 38.235 76.47 1.44526 117.2 1.6 1.5 6.0
99 3 3 -4 39.17 78.34 1.41613 537.4 7.3 6.8 6.0
100 3 1 -6 39.278 78.556 1.41286 438.7 5.9 5.5 6.0
101 2 4 0 39.516 79.033 1.40572 83.2 1.1 1.1 6.0
102 2 4 -2 39.84 79.681 1.39617 207.4 2.8 2.6 6.0
103 4 3 -1 40.248 80.496 1.3844 216.7 2.9 2.7 6.0
104 2 2 4 40.349 80.698 1.38152 361.4 4.9 4.5 6.1
105 5 1 0 40.399 80.797 1.38013 459.6 6.2 5.8 6.1
106 0 0 6 40.504 81.008 1.37714 76.9 1.0 1.0 6.1
107 1 4 2 40.661 81.322 1.37275 91.7 1.2 1.2 6.1
108 3 2 3 40.816 81.631 1.36845 494.3 6.7 6.2 6.1
109 4 3 -3 40.893 81.785 1.36633 173.4 2.3 2.2 6.1
110 1 4 -3 41.063 82.127 1.36165 544.8 7.4 6.8 6.1
111 5 0 -5 41.176 82.352 1.35859 132.0 1.8 1.7 6.1
112 1 3 4 41.358 82.717 1.35367 356.9 4.8 4.5 6.1
113 2 4 1 41.395 82.791 1.35268 135.3 1.8 1.7 6.1
114 3 3 2 41.799 83.597 1.342 232.7 3.1 2.9 6.1
115 4 3 0 41.96 83.92 1.33779 255.1 3.4 3.2 6.1
116 1 3 -5 42.08 84.16 1.33469 96.3 1.3 1.2 6.1
117 1 2 -6 42.769 85.538 1.31723 111.5 1.5 1.4 6.1
118 5 0 1 42.825 85.65 1.31584 232.2 3.1 2.9 6.1
119 3 2 -6 42.979 85.957 1.31205 125.0 1.7 1.6 6.1
120 4 3 -4 43.238 86.477 1.30572 154.7 2.1 1.9 6.1
121 2 1 5 43.931 87.863 1.28923 183.3 2.5 2.3 6.2
122 5 2 0 44.082 88.165 1.28571 110.2 1.5 1.4 6.2
123 0 3 5 44.13 88.26 1.28462 306.6 4.1 3.8 6.2
124 1 4 3 44.626 89.253 1.27329 261.9 3.5 3.2 6.2
125 6 0 -2 44.833 89.666 1.26866 118.8 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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