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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MIXITE
2, syn, DF
BiCu(6)(OH)(6)[AsO(4)](3).3H(2)O
Hexagonal P 6(3)/m Z = 2
P6(3)/m
3 .6 .13
Ref.Str.:
Miletich R., Zemann J., Nowak M. (1997)
* Phys. Chem. Minerals, 24, 411-422
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.633 alpha = 90.0
b = 13.633 beta = 90.0
c = 5.913 gamma = 120.0
Unit cell volume (cub. angs.) = 951.75
Molar volume ( cub.cm/mol.) = 286.64
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.25 0.0 Bi = 1.00
2 0.4107 0.0964 0.4972 0.0 Cu = 1.00
3 0.6565 0.1497 0.25 0.0 As = 1.00
4 0.7991 0.2138 0.25 0.0 O = 1.00
5 0.6092 0.0079 0.25 0.0 O = 1.00
6 0.6045 0.1787 0.4816 0.0 O = 1.00
7 0.3699 0.9903 0.25 0.0 OH = 1.00
8 0.4427 0.197 0.75 0.0 OH = 1.00
9 0.01 0.179 0.25 0.0 H(2)O = 0.17, H(2)O = 0.0
10 0.185 0.068 0.012 0.0 H(2)O = 0.17, H(2)O = 0.0
11 0.159 0.204 0.104 0.0 H(2)O = 0.08, H(2)O = 0.0
12 0.19 0.113 0.112 0.0 H(2)O = 0.08, H(2)O = 0.0
13 0.175 0.161 0.993 0.0 H(2)O = 0.08, H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.25
2 2 0.4107 0.0964 0.4972
3 3 0.6565 0.1497 0.25
4 4 0.7991 0.2138 0.25
5 5 0.6092 0.0079 0.25
6 6 0.6045 0.1787 0.4816
7 7 0.3699 0.9903 0.25
8 8 0.4427 0.197 0.75
9 9 0.01 0.179 0.25
10 10 0.185 0.068 0.012
11 11 0.159 0.204 0.104
12 12 0.19 0.113 0.112
13 13 0.175 0.161 0.993
14 2 0.9036 0.3143 0.4972
15 2 0.6857 0.5893 0.4972
16 3 0.8503 0.5067 0.25
17 3 0.4933 0.3435 0.25
18 4 0.7862 0.5853 0.25
19 4 0.4147 0.2009 0.25
20 5 0.9921 0.6013 0.25
21 5 0.3987 0.3908 0.25
22 6 0.8213 0.4258 0.4816
23 6 0.5742 0.3955 0.4816
24 7 0.0097 0.3796 0.25
25 7 0.6204 0.6301 0.25
26 8 0.803 0.2457 0.75
27 8 0.7543 0.5573 0.75
28 9 0.821 0.831 0.25
29 9 0.169 0.99 0.25
30 10 0.932 0.117 0.012
31 10 0.883 0.815 0.012
32 11 0.796 0.955 0.104
33 11 0.045 0.841 0.104
34 12 0.887 0.077 0.112
35 12 0.923 0.81 0.112
36 13 0.839 0.014 0.993
37 13 0.986 0.825 0.993
38 1 0.6667 0.3333 0.75
39 2 0.5893 0.9036 0.9972
40 3 0.3435 0.8503 0.75
41 4 0.2009 0.7862 0.75
42 5 0.3908 0.9921 0.75
43 6 0.3955 0.8213 0.9816
44 7 0.6301 0.0097 0.75
45 8 0.5573 0.803 0.25
46 9 0.99 0.821 0.75
47 10 0.815 0.932 0.512
48 11 0.841 0.796 0.604
49 12 0.81 0.887 0.612
50 13 0.825 0.839 0.493
51 2 0.0964 0.6857 0.9972
52 2 0.3143 0.4107 0.9972
53 3 0.1497 0.4933 0.75
54 3 0.5067 0.6565 0.75
55 4 0.2138 0.4147 0.75
56 4 0.5853 0.7991 0.75
57 5 0.0079 0.3987 0.75
58 5 0.6013 0.6092 0.75
59 6 0.1787 0.5742 0.9816
60 6 0.4258 0.6045 0.9816
61 7 0.9903 0.6204 0.75
62 7 0.3796 0.3699 0.75
63 8 0.197 0.7543 0.25
64 8 0.2457 0.4427 0.25
65 9 0.179 0.169 0.75
66 9 0.831 0.01 0.75
67 10 0.068 0.883 0.512
68 10 0.117 0.185 0.512
69 11 0.204 0.045 0.604
70 11 0.955 0.159 0.604
71 12 0.113 0.923 0.612
72 12 0.077 0.19 0.612
73 13 0.161 0.986 0.493
74 13 0.014 0.175 0.493
75 2 0.4107 0.0964 0.0028
76 6 0.6045 0.1787 0.0184
77 10 0.185 0.068 0.488
78 11 0.159 0.204 0.396
79 12 0.19 0.113 0.388
80 13 0.175 0.161 0.507
81 2 0.9036 0.3143 0.0028
82 2 0.6857 0.5893 0.0028
83 6 0.8213 0.4258 0.0184
84 6 0.5742 0.3955 0.0184
85 10 0.932 0.117 0.488
86 10 0.883 0.815 0.488
87 11 0.796 0.955 0.396
88 11 0.045 0.841 0.396
89 12 0.887 0.077 0.388
90 12 0.923 0.81 0.388
91 13 0.839 0.014 0.507
92 13 0.986 0.825 0.507
93 2 0.5893 0.9036 0.5028
94 6 0.3955 0.8213 0.5184
95 10 0.815 0.932 0.988
96 11 0.841 0.796 0.896
97 12 0.81 0.887 0.888
98 13 0.825 0.839 0.007
99 2 0.0964 0.6857 0.5028
100 2 0.3143 0.4107 0.5028
101 6 0.1787 0.5742 0.5184
102 6 0.4258 0.6045 0.5184
103 10 0.068 0.883 0.988
104 10 0.117 0.185 0.988
105 11 0.204 0.045 0.896
106 11 0.955 0.159 0.896
107 12 0.113 0.923 0.888
108 12 0.077 0.19 0.888
109 13 0.161 0.986 0.007
110 13 0.014 0.175 0.007
X-ray density (g/cm cub.) = 4.06
MU (1/cm) = 324.669 Mass attenuation coefficient (cm**2/g) = 80.022
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi 3.24 9
2.4278 6
2.6651 8
2.4278 6
2.4278 6
2.6651 8
2.6651 8
2.4278 6
2.4278 6
2.4278 6
2 Cu 2.976 8
2.2983 6
1.9324 7
1.9254 8
2.0223 4
1.9864 5
2.6187 11
2.9551 13
2.9035 10
3 As 2.628 4
1.6869 4
1.7054 5
1.6772 6
1.6772 6
4 O 3.432 17
2.7046 5
2.8059 6
3.1394 9
3.0732 6
2.6196 7
2.9849 8
2.9849 8
3.0653 10
2.7956 12
3.3922 13
3.3233 11
2.8059 6
3.0732 6
3.0653 10
2.7956 12
3.3922 13
3.3233 11
5 O 3.432 11
2.7046 4
2.7296 6
3.1493 7
3.0964 11
3.1728 6
2.9691 7
2.9691 7
2.5154 8
2.7296 6
3.0964 11
3.1728 6
6 O 3.432 12
2.8059 4
2.7296 5
3.2383 7
2.8279 8
3.0732 4
3.1823 6
3.1823 6
2.8644 8
3.1728 5
2.9585 7
3.1741 6
2.7389 6
7 OH 3.48 14
3.1493 5
3.2383 6
2.6196 4
2.7367 9
2.9691 5
2.9691 5
2.9585 6
2.885 8
3.4264 11
3.1642 13
3.2383 6
2.9585 6
3.4264 11
3.1642 13
8 OH 3.48 13
2.8279 6
3.4142 10
2.9849 4
2.9849 4
2.8644 6
2.5154 5
2.8852 7
3.4202 9
2.9809 11
2.8279 6
3.4142 10
2.8644 6
2.9809 11
9 H(2)O,H(2)O 3.6 27
3.1394 4
2.0725 11
3.1153 12
2.8252 13
2.7367 7
1.7108 10
3.1102 11
1.7549 12
2.7496 13
3.443 10
3.4201 8
2.1012 10
2.194 11
2.3025 12
1.44 13
2.0725 11
3.1153 12
2.8252 13
1.7108 10
3.1102 11
1.7549 12
2.7496 13
3.443 10
2.1012 10
2.194 11
2.3025 12
1.44 13
10 H(2)O,H(2)O 3.6 31
3.4824 7
3.4142 8
2.1252 11
0.83 12
1.3459 13
3.0653 4
1.7108 9
2.7585 11
3.5938 12
3.0594 13
3.443 9
2.1014 9
3.5355 11
2.4631 11
2.9197 12
3.0133 13
3.2262 13
2.8146 10
3.0984 10
3.062 11
2.2983 12
3.2196 13
3.2735 13
3.5311 11
2.214 10
2.2143 10
0.8467 11
1.8623 12
2.8145 12
0.9958 13
3.3113 13
11 H(2)O,H(2)O 3.6 28
2.0725 9
2.1252 10
1.4981 12
0.9746 13
3.0964 5
3.1102 9
2.7585 10
3.2141 12
3.3235 4
3.4262 7
2.9809 8
2.194 9
2.4631 10
3.5356 10
3.1774 12
3.0881 12
2.9281 13
3.062 10
1.7266 11
2.2499 12
2.4895 13
3.5311 10
0.8469 10
2.8137 11
2.8139 11
1.6445 12
3.0402 13
1.9005 13
12 H(2)O,H(2)O 3.6 26
3.1153 9
0.83 10
1.4981 11
1.0483 13
2.7956 4
3.5113 5
1.7549 9
3.5938 10
3.2141 11
3.5673 13
2.3026 9
2.9198 10
3.088 11
3.1773 11
2.7467 13
2.2983 10
2.2499 11
1.632 12
2.4615 13
2.8143 10
1.8625 10
1.6443 11
2.6165 12
2.6167 12
1.6895 13
2.9809 13
13 H(2)O,H(2)O 3.6 30
2.8252 9
1.3459 10
0.9746 11
1.0483 12
3.3922 4
3.4454 5
2.7496 9
3.0594 10
3.5673 12
3.5325 4
3.1641 7
1.44 9
3.2263 10
3.0134 10
2.9279 11
2.7469 12
3.2196 10
3.2735 10
2.4895 11
2.4615 12
3.0393 13
2.8737 13
3.3111 10
0.9961 10
1.9002 11
3.0404 11
2.9807 12
1.6898 12
2.2977 13
2.2979 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 0 0 3.741 7.481 0.042 466.88 6 221.3 15142.4
2 1 1 0 6.488 12.977 0.073 153.66 6 60.3 370.1
3 2 0 0 7.498 14.995 0.085 114.51 6 38.1 110.1
4 1 0 1 8.377 16.755 0.095 91.28 12 27.8 93.8
5 1 1 1 9.93 19.861 0.112 64.33 12 56.4 270.7
6 1 2 0 9.94 19.88 0.112 64.21 6 47.6 96.2
7 2 1 0 9.94 19.88 0.112 64.21 6 134.1 764.8
8 2 0 1 10.625 21.25 0.12 55.93 12 137.9 1408.9
9 3 0 0 11.287 22.574 0.127 49.31 6 151.7 752.1
10 1 2 1 12.489 24.978 0.14 39.9 12 121.4 779.5
11 2 1 1 12.489 24.978 0.14 39.9 12 244.3 3154.2
12 2 2 0 13.062 26.124 0.147 36.3 6 71.8 123.8
13 3 0 1 13.598 27.197 0.153 33.34 12 27.0 32.1
14 1 3 0 13.605 27.211 0.153 33.3 6 212.7 997.5
15 3 1 0 13.605 27.211 0.153 33.3 6 36.4 29.2
16 0 0 2 15.102 30.204 0.169 26.66 2 68.2 27.4
17 2 2 1 15.121 30.242 0.169 26.58 12 147.8 769.7
18 4 0 0 15.127 30.255 0.169 26.56 6 273.5 1316.4
19 1 0 2 15.58 31.16 0.174 24.93 12 81.8 220.8
20 1 3 1 15.599 31.197 0.175 24.87 12 171.7 970.9
21 3 1 1 15.599 31.197 0.175 24.87 12 101.9 342.1
22 1 1 2 16.498 32.997 0.184 22.03 12 167.1 814.8
23 2 3 0 16.522 33.044 0.185 21.96 6 132.7 256.1
24 3 2 0 16.522 33.044 0.185 21.96 6 213.5 662.8
25 2 0 2 16.941 33.882 0.189 20.8 12 62.6 108.1
26 4 0 1 16.958 33.916 0.189 20.75 12 111.4 340.9
27 1 4 0 17.396 34.792 0.194 19.63 6 351.8 1609.6
28 4 1 0 17.396 34.792 0.194 19.63 6 129.3 217.5
29 1 2 2 18.212 36.424 0.203 17.76 12 179.8 760.4
30 2 1 2 18.212 36.424 0.203 17.76 12 300.0 2116.9
31 2 3 1 18.228 36.456 0.203 17.72 12 97.5 223.1
32 3 2 1 18.228 36.456 0.203 17.72 12 186.5 816.6
33 3 0 2 19.018 38.036 0.212 16.14 12 44.4 42.1
34 1 4 1 19.034 38.067 0.212 16.11 12 7.0 1.1
35 4 1 1 19.034 38.067 0.212 16.11 12 35.0 26.1
36 5 0 0 19.039 38.078 0.212 16.1 6 46.7 23.3
37 3 3 0 19.816 39.633 0.22 14.73 6 55.4 29.9
38 2 2 2 20.176 40.352 0.224 14.16 12 156.2 457.6
39 2 4 0 20.196 40.391 0.224 14.13 6 6.8 0.4
40 4 2 0 20.196 40.391 0.224 14.13 6 76.4 54.7
41 1 3 2 20.55 41.099 0.228 13.59 12 109.6 216.3
42 3 1 2 20.55 41.099 0.228 13.59 12 43.2 33.6
43 5 0 1 20.564 41.129 0.228 13.57 12 3.2 0.2
44 3 3 1 21.295 42.591 0.236 12.55 12 30.5 15.4
45 1 5 0 21.3 42.6 0.236 12.54 6 229.6 438.0
46 5 1 0 21.3 42.6 0.236 12.54 6 61.5 31.5
47 4 0 2 21.639 43.278 0.239 12.1 12 71.3 81.5
48 2 4 1 21.653 43.306 0.24 12.09 12 89.6 128.5
49 4 2 1 21.653 43.306 0.24 12.09 12 145.0 336.5
50 2 3 2 22.686 45.373 0.25 10.88 12 134.2 259.5
51 3 2 2 22.686 45.373 0.25 10.88 12 72.0 74.8
52 1 5 1 22.7 45.4 0.25 10.87 12 27.8 11.1
53 5 1 1 22.7 45.4 0.25 10.87 12 26.9 10.5
54 6 0 0 23.045 46.09 0.254 10.5 6 130.3 118.0
55 1 0 3 23.342 46.684 0.257 10.2 12 50.7 34.8
56 1 4 2 23.364 46.728 0.257 10.18 12 51.1 35.2
57 4 1 2 23.364 46.728 0.257 10.18 12 114.4 176.5
58 3 4 0 23.381 46.763 0.258 10.16 6 192.2 248.8
59 4 3 0 23.381 46.763 0.258 10.16 6 39.3 10.4
60 1 1 3 24.005 48.01 0.264 9.57 12 52.5 35.0
61 2 5 0 24.044 48.088 0.264 9.54 6 65.6 27.2
62 5 2 0 24.044 48.088 0.264 9.54 6 90.9 52.2
63 2 0 3 24.331 48.663 0.267 9.29 12 114.0 159.8
64 6 0 1 24.366 48.731 0.268 9.26 12 0.6 0.0
65 5 0 2 24.676 49.352 0.271 8.99 12 12.3 1.8
66 3 4 1 24.689 49.377 0.271 8.98 12 189.8 428.6
67 4 3 1 24.689 49.377 0.271 8.98 12 100.5 120.2
68 1 2 3 25.292 50.584 0.277 8.5 12 89.1 89.4
69 2 1 3 25.292 50.584 0.277 8.5 12 200.0 450.5
70 3 3 2 25.313 50.625 0.278 8.49 12 216.8 528.5
71 2 5 1 25.325 50.65 0.278 8.48 12 6.9 0.5
72 5 2 1 25.325 50.65 0.278 8.48 12 74.9 63.0
73 1 6 0 25.329 50.659 0.278 8.47 6 16.3 1.5
74 6 1 0 25.329 50.659 0.278 8.47 6 171.0 164.1
75 2 4 2 25.627 51.253 0.281 8.25 12 191.4 400.6
76 4 2 2 25.627 51.253 0.281 8.25 12 251.1 689.2
77 3 0 3 25.918 51.835 0.284 8.04 12 6.7 0.5
78 1 5 2 26.553 53.106 0.29 7.61 12 31.6 10.1
79 5 1 2 26.553 53.106 0.29 7.61 12 276.7 771.7
80 1 6 1 26.565 53.13 0.29 7.6 12 42.0 17.8
81 6 1 1 26.565 53.13 0.29 7.6 12 67.0 45.3
82 2 2 3 26.837 53.674 0.293 7.43 12 111.3 121.9
83 4 4 0 26.873 53.745 0.293 7.41 6 280.2 385.1
84 1 3 3 27.138 54.277 0.296 7.24 12 152.7 223.6
85 3 1 3 27.138 54.277 0.296 7.24 12 84.6 68.6
86 3 5 0 27.174 54.348 0.296 7.22 6 41.3 8.2
87 5 3 0 27.174 54.348 0.296 7.22 6 200.4 192.1
88 7 0 0 27.174 54.348 0.296 7.22 6 33.2 5.3
89 4 0 3 28.03 56.059 0.305 6.73 12 94.4 79.5
90 6 0 2 28.049 56.098 0.305 6.72 12 323.4 930.9
91 4 4 1 28.061 56.121 0.305 6.71 12 100.2 89.2
92 2 6 0 28.065 56.129 0.305 6.71 6 12.1 0.6
93 6 2 0 28.065 56.129 0.305 6.71 6 16.0 1.1
94 3 4 2 28.342 56.684 0.308 6.56 12 58.0 29.3
95 4 3 2 28.342 56.684 0.308 6.56 12 147.7 189.6
96 3 5 1 28.353 56.707 0.308 6.56 12 128.4 143.3
97 5 3 1 28.353 56.707 0.308 6.56 12 188.6 308.9
98 7 0 1 28.353 56.707 0.308 6.56 12 64.1 35.7
99 2 3 3 28.903 57.806 0.314 6.28 12 84.5 59.4
100 3 2 3 28.903 57.806 0.314 6.28 12 138.8 160.2
101 2 5 2 28.922 57.844 0.314 6.27 12 246.4 504.3
102 5 2 2 28.922 57.844 0.314 6.27 12 104.0 89.8
103 2 6 1 29.22 58.441 0.317 6.13 12 71.9 41.9
104 6 2 1 29.22 58.441 0.317 6.13 12 135.9 149.8
105 1 4 3 29.476 58.951 0.319 6.01 12 13.0 1.3
106 4 1 3 29.476 58.951 0.319 6.01 12 5.4 0.2
107 1 7 0 29.509 59.019 0.32 5.99 6 270.7 290.7
108 7 1 0 29.509 59.019 0.32 5.99 6 35.1 4.9
109 1 6 2 30.06 60.12 0.325 5.75 12 234.8 419.7
110 6 1 2 30.06 60.12 0.325 5.75 12 33.7 8.7
111 5 0 3 30.601 61.203 0.33 5.52 12 6.9 0.3
112 1 7 1 30.631 61.261 0.331 5.51 12 23.4 4.0
113 7 1 1 30.631 61.261 0.331 5.51 12 46.9 16.1
114 4 5 0 30.634 61.268 0.331 5.51 6 41.1 6.2
115 5 4 0 30.634 61.268 0.331 5.51 6 50.0 9.1
116 3 3 3 31.155 62.31 0.336 5.31 12 41.6 12.1
117 3 6 0 31.188 62.375 0.336 5.3 6 26.3 2.4
118 6 3 0 31.188 62.375 0.336 5.3 6 74.5 19.5
119 0 0 4 31.404 62.809 0.338 5.22 2 607.3 424.7
120 2 4 3 31.43 62.859 0.338 5.21 12 76.0 39.8
121 4 2 3 31.43 62.859 0.338 5.21 12 127.3 111.8
122 4 4 2 31.448 62.895 0.339 5.2 12 206.4 293.4
123 8 0 0 31.462 62.924 0.339 5.2 6 96.0 31.7
124 1 0 4 31.678 63.356 0.341 5.12 12 152.4 157.5
125 3 5 2 31.721 63.442 0.341 5.1 12 12.9 1.1
126 5 3 2 31.721 63.442 0.341 5.1 12 13.6 1.3
127 7 0 2 31.721 63.442 0.341 5.1 12 150.6 153.4
128 4 5 1 31.732 63.464 0.341 5.1 12 108.6 79.7
129 5 4 1 31.732 63.464 0.341 5.1 12 51.5 17.9
130 1 1 4 32.221 64.442 0.346 4.93 12 37.5 9.2
131 1 5 3 32.246 64.492 0.346 4.92 12 14.3 1.3
132 5 1 3 32.246 64.492 0.346 4.92 12 13.4 1.2
133 3 6 1 32.274 64.549 0.347 4.91 12 69.3 31.3
134 6 3 1 32.274 64.549 0.347 4.91 12 17.3 2.0
135 2 7 0 32.278 64.556 0.347 4.91 6 229.7 171.8
136 7 2 0 32.278 64.556 0.347 4.91 6 226.0 166.2
137 2 0 4 32.491 64.982 0.349 4.84 12 29.9 5.7
138 2 6 2 32.533 65.067 0.349 4.83 12 66.8 28.6
139 6 2 2 32.533 65.067 0.349 4.83 12 48.7 15.2
140 8 0 1 32.544 65.088 0.349 4.83 12 88.0 49.5
141 1 2 4 33.293 66.586 0.356 4.6 12 43.7 11.7
142 2 1 4 33.293 66.586 0.356 4.6 12 111.0 75.0
143 2 7 1 33.346 66.691 0.357 4.58 12 173.1 181.8
144 7 2 1 33.346 66.691 0.357 4.58 12 108.0 70.8
145 6 0 3 33.583 67.165 0.359 4.51 12 5.4 0.2
146 3 0 4 33.823 67.645 0.361 4.45 12 128.5 97.3
147 3 4 3 33.847 67.694 0.362 4.44 12 177.7 185.8
148 4 3 3 33.847 67.694 0.362 4.44 12 97.3 55.7
149 1 7 2 33.864 67.728 0.362 4.44 12 60.2 21.3
150 7 1 2 33.864 67.728 0.362 4.44 12 138.4 112.5
151 1 8 0 33.878 67.756 0.362 4.43 6 86.6 22.0
152 8 1 0 33.878 67.756 0.362 4.43 6 168.7 83.5
153 2 5 3 34.372 68.744 0.366 4.3 12 11.1 0.7
154 5 2 3 34.372 68.744 0.366 4.3 12 58.7 19.6
155 5 5 0 34.403 68.806 0.367 4.29 6 163.1 75.7
156 2 2 4 34.609 69.219 0.369 4.24 12 35.8 7.2
157 4 6 0 34.664 69.328 0.369 4.23 6 203.7 116.1
158 6 4 0 34.664 69.328 0.369 4.23 6 159.5 71.2
159 1 3 4 34.87 69.739 0.371 4.18 12 151.8 127.4
160 3 1 4 34.87 69.739 0.371 4.18 12 22.4 2.8
161 4 5 2 34.911 69.821 0.371 4.17 12 107.8 64.1
162 5 4 2 34.911 69.821 0.371 4.17 12 54.9 16.6
163 1 8 1 34.921 69.842 0.372 4.16 12 111.0 68.0
164 8 1 1 34.921 69.842 0.372 4.16 12 187.5 194.0
165 1 6 3 35.412 70.823 0.376 4.05 12 43.4 10.1
166 6 1 3 35.412 70.823 0.376 4.05 12 47.4 12.1
167 3 6 2 35.429 70.857 0.376 4.04 12 108.1 62.6
168 6 3 2 35.429 70.857 0.376 4.04 12 56.3 17.0
169 5 5 1 35.439 70.878 0.376 4.04 12 8.1 0.3
170 3 7 0 35.442 70.885 0.376 4.04 6 207.4 115.1
171 7 3 0 35.442 70.885 0.376 4.04 6 121.8 39.7
172 4 0 4 35.646 71.292 0.378 4.0 12 197.0 205.4
173 8 0 2 35.686 71.373 0.379 3.99 12 112.1 66.4
174 4 6 1 35.697 71.393 0.379 3.98 12 112.5 66.8
175 6 4 1 35.697 71.393 0.379 3.98 12 22.6 2.7
176 9 0 0 35.957 71.914 0.381 3.93 6 127.6 42.4
177 2 3 4 36.415 72.83 0.385 3.83 12 101.7 52.5
178 3 2 4 36.415 72.83 0.385 3.83 12 168.2 143.6
179 2 7 2 36.455 72.91 0.386 3.83 12 40.1 8.2
180 7 2 2 36.455 72.91 0.386 3.83 12 172.1 150.2
181 3 7 1 36.465 72.93 0.386 3.82 12 94.1 44.8
182 7 3 1 36.465 72.93 0.386 3.82 12 136.2 94.0
183 4 4 3 36.693 73.386 0.388 3.78 12 88.8 39.5
184 2 8 0 36.723 73.447 0.388 3.77 6 24.2 1.5
185 8 2 0 36.723 73.447 0.388 3.77 6 6.5 0.1
186 1 4 4 36.924 73.848 0.39 3.73 12 279.6 386.7
187 4 1 4 36.924 73.848 0.39 3.73 12 115.2 65.6
188 3 5 3 36.947 73.895 0.39 3.73 12 126.1 78.5
189 5 3 3 36.947 73.895 0.39 3.73 12 180.3 160.6
190 7 0 3 36.947 73.895 0.39 3.73 12 56.4 15.7
191 9 0 1 36.974 73.948 0.39 3.72 12 28.7 4.1
192 2 6 3 37.706 75.412 0.397 3.59 12 73.9 26.0
193 6 2 3 37.706 75.412 0.397 3.59 12 118.6 67.0
194 2 8 1 37.733 75.465 0.397 3.59 12 55.0 14.4
195 8 2 1 37.733 75.465 0.397 3.59 12 82.5 32.3
196 5 0 4 37.935 75.869 0.399 3.55 12 77.3 28.2
197 1 8 2 37.974 75.949 0.399 3.55 12 81.8 31.5
198 8 1 2 37.974 75.949 0.399 3.55 12 105.3 52.1
199 3 3 4 38.437 76.873 0.404 3.47 12 23.5 2.5
200 5 5 2 38.476 76.952 0.404 3.47 12 242.2 269.4
201 1 9 0 38.489 76.979 0.404 3.47 6 17.1 0.7
202 5 6 0 38.489 76.979 0.404 3.47 6 129.9 38.8
203 6 5 0 38.489 76.979 0.404 3.47 6 98.9 22.5
204 9 1 0 38.489 76.979 0.404 3.47 6 72.1 11.9
205 2 4 4 38.687 77.373 0.406 3.44 12 1.4 0.0
206 4 2 4 38.687 77.373 0.406 3.44 12 46.4 9.8
207 4 6 2 38.726 77.452 0.406 3.43 12 19.2 1.7
208 6 4 2 38.726 77.452 0.406 3.43 12 20.1 1.8
209 1 7 3 38.959 77.919 0.408 3.4 12 15.5 1.1
210 7 1 3 38.959 77.919 0.408 3.4 12 59.0 15.7
211 4 7 0 38.989 77.978 0.408 3.39 6 151.9 51.8
212 7 4 0 38.989 77.978 0.408 3.39 6 104.2 24.4
213 1 5 4 39.434 78.869 0.412 3.33 12 175.6 136.0
214 5 1 4 39.434 78.869 0.412 3.33 12 55.1 13.4
215 3 7 2 39.474 78.947 0.413 3.32 12 78.4 27.1
216 7 3 2 39.474 78.947 0.413 3.32 12 69.5 21.2
217 1 9 1 39.483 78.967 0.413 3.32 12 101.9 45.7
218 5 6 1 39.483 78.967 0.413 3.32 12 16.6 1.2
219 6 5 1 39.483 78.967 0.413 3.32 12 22.6 2.2
220 9 1 1 39.483 78.967 0.413 3.32 12 85.7 32.3
221 4 5 3 39.953 79.907 0.417 3.26 12 114.8 56.9
222 5 4 3 39.953 79.907 0.417 3.26 12 70.8 21.7
223 9 0 2 39.97 79.94 0.417 3.26 12 38.2 6.3
224 4 7 1 39.98 79.959 0.417 3.26 12 9.3 0.4
225 7 4 1 39.98 79.959 0.417 3.26 12 1.3 0.0
226 3 8 0 39.983 79.966 0.417 3.26 6 87.4 16.5
227 8 3 0 39.983 79.966 0.417 3.26 6 38.8 3.2
228 3 6 3 40.448 80.896 0.421 3.2 12 53.6 12.2
229 6 3 3 40.448 80.896 0.421 3.2 12 11.4 0.5
230 6 0 4 40.672 81.345 0.423 3.17 12 107.2 48.3
231 8 0 3 40.695 81.39 0.423 3.17 12 88.0 32.6
232 2 8 2 40.711 81.422 0.423 3.17 12 82.2 28.4
233 8 2 2 40.711 81.422 0.423 3.17 12 166.1 115.9
234 10 0 0 40.724 81.448 0.423 3.17 6 125.8 33.2
235 1 0 5 40.89 81.779 0.425 3.15 12 10.6 0.5
236 3 4 4 40.919 81.838 0.425 3.15 12 151.5 95.7
237 4 3 4 40.919 81.838 0.425 3.15 12 34.7 5.0
238 3 8 1 40.967 81.935 0.426 3.14 12 133.9 74.6
239 8 3 1 40.967 81.935 0.426 3.14 12 102.1 43.4
240 1 1 5 41.382 82.764 0.429 3.1 12 24.3 2.4
241 2 5 4 41.411 82.822 0.429 3.1 12 42.5 7.4
242 5 2 4 41.411 82.822 0.429 3.1 12 71.6 21.0
243 2 7 3 41.434 82.867 0.43 3.09 12 160.6 105.6
244 7 2 3 41.434 82.867 0.43 3.09 12 87.2 31.2
245 2 9 0 41.463 82.925 0.43 3.09 6 172.2 60.7
246 9 2 0 41.463 82.925 0.43 3.09 6 2.7 0.0
247 2 0 5 41.628 83.255 0.431 3.07 12 92.7 35.0
248 10 0 1 41.705 83.41 0.432 3.07 12 56.9 13.1
249 1 2 5 42.363 84.727 0.437 3.01 12 93.3 34.7
250 2 1 5 42.363 84.727 0.437 3.01 12 166.2 110.0
251 1 6 4 42.392 84.785 0.438 3.0 12 6.8 0.2
252 6 1 4 42.392 84.785 0.438 3.0 12 139.8 77.8
253 1 9 2 42.431 84.862 0.438 3.0 12 124.9 62.0
254 5 6 2 42.431 84.862 0.438 3.0 12 55.2 12.1
255 6 5 2 42.431 84.862 0.438 3.0 12 279.2 309.9
256 9 1 2 42.431 84.862 0.438 3.0 12 47.4 8.9
257 2 9 1 42.441 84.881 0.438 3.0 12 55.6 12.3
258 9 2 1 42.441 84.881 0.438 3.0 12 126.7 63.8
259 6 6 0 42.689 85.377 0.44 2.98 6 162.2 51.9
260 3 0 5 42.853 85.705 0.441 2.97 12 21.9 1.9
261 1 8 3 42.904 85.808 0.442 2.96 12 110.2 47.7
262 8 1 3 42.904 85.808 0.442 2.96 12 162.0 102.9
263 4 7 2 42.92 85.841 0.442 2.96 12 49.7 9.7
264 7 4 2 42.92 85.841 0.442 2.96 12 172.9 117.2
265 5 7 0 42.933 85.866 0.442 2.96 6 130.0 33.1
266 7 5 0 42.933 85.866 0.442 2.96 6 38.5 2.9
267 5 5 3 43.393 86.786 0.446 2.92 12 6.0 0.1
268 1 10 0 43.422 86.844 0.446 2.92 6 127.8 31.6
269 10 1 0 43.422 86.844 0.446 2.92 6 20.1 0.8
270 2 2 5 43.586 87.172 0.448 2.91 12 93.3 33.6
271 4 4 4 43.615 87.229 0.448 2.91 12 221.6 189.2
272 4 6 3 43.637 87.274 0.448 2.91 12 100.3 38.7
273 6 4 3 43.637 87.274 0.448 2.91 12 11.2 0.5
274 6 6 1 43.663 87.326 0.448 2.91 12 3.3 0.0
275 4 8 0 43.666 87.332 0.448 2.91 6 166.5 53.4
276 8 4 0 43.666 87.332 0.448 2.91 6 102.4 20.2
277 1 3 5 43.83 87.66 0.45 2.9 12 116.3 51.9
278 3 1 5 43.83 87.66 0.45 2.9 12 71.2 19.5
279 3 5 4 43.859 87.718 0.45 2.89 12 30.1 3.5
280 5 3 4 43.859 87.718 0.45 2.89 12 161.1 99.5
281 7 0 4 43.859 87.718 0.45 2.89 12 27.9 3.0
282 3 8 2 43.897 87.795 0.45 2.89 12 128.6 63.4
283 8 3 2 43.897 87.795 0.45 2.89 12 20.6 1.6
284 5 7 1 43.907 87.814 0.45 2.89 12 59.7 13.7
285 7 5 1 43.907 87.814 0.45 2.89 12 31.2 3.7
286 3 7 3 44.369 88.739 0.454 2.86 12 92.3 32.3
287 7 3 3 44.369 88.739 0.454 2.86 12 119.2 53.9
288 1 10 1 44.395 88.79 0.454 2.86 12 18.9 1.4
289 10 1 1 44.395 88.79 0.454 2.86 12 9.9 0.4
290 4 0 5 44.562 89.124 0.455 2.85 12 75.9 21.8
291 2 6 4 44.591 89.182 0.456 2.85 12 14.1 0.7
292 6 2 4 44.591 89.182 0.456 2.85 12 3.9 0.1
293 10 0 2 44.629 89.259 0.456 2.85 12 227.9 195.9
294 4 8 1 44.639 89.278 0.456 2.85 12 155.3 91.0
295 8 4 1 44.639 89.278 0.456 2.85 12 38.1 5.5
296 9 0 3 44.857 89.714 0.458 2.84 12 40.7 6.2
297 3 9 0 44.886 89.772 0.458 2.83 6 3.3 0.0
298 9 3 0 44.886 89.772 0.458 2.83 6 230.9 100.1
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 0 0 3.741 7.481 11.80653 15142.4 100.0 100.0 5.5
2 1 1 0 6.488 12.977 6.8165 370.1 2.4 2.4 5.6
3 2 1 0 9.94 19.88 4.46245 1131.7 7.5 7.4 5.6
4 2 0 1 10.625 21.25 4.17768 1408.9 9.3 9.2 5.6
5 3 0 0 11.287 22.574 3.93551 752.1 5.0 4.9 5.6
6 2 1 1 12.489 24.978 3.56193 3933.6 26.0 25.7 5.6
7 1 3 0 13.605 27.211 3.27454 1058.8 7.0 6.9 5.6
8 4 0 0 15.127 30.255 2.95163 2113.5 14.0 13.7 5.6
9 3 1 1 15.599 31.197 2.86461 1533.8 10.1 10.0 5.6
10 1 1 2 16.498 32.997 2.71236 1733.7 11.4 11.2 5.6
11 4 0 1 16.958 33.916 2.64089 449.0 3.0 2.9 5.7
12 1 4 0 17.396 34.792 2.57639 1827.1 12.1 11.8 5.7
13 3 2 1 18.228 36.456 2.46254 3916.9 25.9 25.3 5.7
14 2 2 2 20.176 40.352 2.23332 512.7 3.4 3.3 5.7
15 1 3 2 20.55 41.099 2.19441 250.1 1.7 1.6 5.7
16 5 1 0 21.3 42.6 2.12051 484.9 3.2 3.1 5.7
17 4 2 1 21.653 43.306 2.08755 546.6 3.6 3.5 5.7
18 2 3 2 22.686 45.373 1.99717 355.8 2.3 2.3 5.7
19 3 4 0 23.381 46.763 1.94098 505.7 3.3 3.2 5.7
20 2 0 3 24.331 48.663 1.86955 159.8 1.1 1.0 5.7
21 4 3 1 24.689 49.377 1.84417 550.6 3.6 3.5 5.7
22 3 3 2 25.313 50.625 1.80158 1296.9 8.6 8.3 5.8
23 4 2 2 25.627 51.253 1.78097 1089.9 7.2 6.9 5.8
24 6 1 1 26.565 53.13 1.7224 844.8 5.6 5.4 5.8
25 4 4 0 26.873 53.745 1.70413 385.1 2.5 2.4 5.8
26 1 3 3 27.138 54.277 1.68869 292.2 1.9 1.9 5.8
27 5 3 0 27.174 54.348 1.68665 205.6 1.4 1.3 5.8
28 6 0 2 28.049 56.098 1.6381 1101.4 7.3 7.0 5.8
29 7 0 1 28.353 56.707 1.62195 706.7 4.7 4.5 5.8
30 5 2 2 28.922 57.844 1.59275 813.7 5.4 5.1 5.8
31 6 2 1 29.22 58.441 1.5779 191.8 1.3 1.2 5.8
32 1 7 0 29.509 59.019 1.56381 295.6 2.0 1.9 5.8
33 1 6 2 30.06 60.12 1.53777 428.3 2.8 2.7 5.8
34 0 0 4 31.404 62.809 1.47825 576.4 3.8 3.6 5.9
35 4 4 2 31.448 62.895 1.47642 325.1 2.1 2.0 5.9
36 1 0 4 31.678 63.356 1.4668 157.5 1.0 1.0 5.9
37 5 4 1 31.732 63.464 1.46457 253.3 1.7 1.6 5.9
38 7 2 0 32.278 64.556 1.4424 371.2 2.5 2.3 5.9
39 2 7 1 33.346 66.691 1.40131 252.6 1.7 1.6 5.9
40 3 4 3 33.847 67.694 1.38297 338.8 2.2 2.1 5.9
41 8 1 0 33.878 67.756 1.38185 239.4 1.6 1.5 5.9
42 4 6 0 34.664 69.328 1.3543 187.3 1.2 1.2 5.9
43 8 1 1 34.921 69.842 1.34559 342.7 2.3 2.1 5.9
44 3 7 0 35.442 70.885 1.32834 257.0 1.7 1.6 5.9
45 4 0 4 35.646 71.292 1.32175 205.4 1.4 1.3 5.9
46 3 2 4 36.415 72.83 1.29758 196.1 1.3 1.2 6.0
47 7 3 1 36.465 72.93 1.29604 297.2 2.0 1.8 6.0
48 1 4 4 36.924 73.848 1.28219 707.2 4.7 4.3 6.0
49 5 5 2 38.476 76.952 1.23802 343.3 2.3 2.1 6.0
50 10 0 0 40.724 81.448 1.18065 177.4 1.2 1.1 6.1
51 2 7 3 41.434 82.867 1.164 228.3 1.5 1.4 6.1
52 6 1 4 42.392 84.785 1.1425 222.6 1.5 1.3 6.1
53 9 2 1 42.441 84.881 1.14145 469.0 3.1 2.8 6.1
54 7 4 2 42.92 85.841 1.13113 313.5 2.1 1.9 6.1
55 4 4 4 43.615 87.229 1.11666 222.8 1.5 1.3 6.2
56 5 3 4 43.859 87.718 1.1117 177.3 1.2 1.1 6.2
57 10 0 2 44.629 89.259 1.09646 292.3 1.9 1.7 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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