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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AGARDITE-(Y)
2
(Ca,Y,Er,Dy)Cu(6)[AsO(4)](3)(OH)(6).3H(2)O
Hexagonal P 6(3)/m Z = 2
P6(3)/m
9 .4 .14
Ref.Str.:
Morrison S.M., Domanik K.J., Origlieri M.J., Downs R.T. (2013)
* Acta Cryst., E69, i61-i62
R: from Jote West mine, Pampa Larga Mining District, Copiapo, Chile.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.5059 alpha = 90.0
b = 13.5059 beta = 90.0
c = 5.8903 gamma = 120.0
Unit cell volume (cub. angs.) = 930.5
Molar volume ( cub.cm/mol.) = 280.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.413 0.316 0.5023 0.0 Cu = 1.00
2 0.6667 0.3333 0.25 0.0 Y = 0.52, Er = 0.05, Ca = 0.43
3 0.4951 0.151 0.75 0.0 As = 0.83, P = 0.17
4 0.5739 0.182 0.5182 0.0 O = 1.00
5 0.3919 0.4007 0.25 0.0 O = 1.00
6 0.4124 0.2123 0.75 0.0 O = 1.00
7 0.3688 0.3768 0.75 0.0 OH = 1.00
8 0.4421 0.2456 0.25 0.0 OH = 1.00
9 0.1338 0.1703 0.25 0.0 H(2)O = 0.77, H(2)O = 0.0
10 0.0 0.0 0.5 0.0 H(2)O = 0.7 , H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.413 0.316 0.5023
2 2 0.6667 0.3333 0.25
3 3 0.4951 0.151 0.75
4 4 0.5739 0.182 0.5182
5 5 0.3919 0.4007 0.25
6 6 0.4124 0.2123 0.75
7 7 0.3688 0.3768 0.75
8 8 0.4421 0.2456 0.25
9 9 0.1338 0.1703 0.25
10 10 0.0 0.0 0.5
11 1 0.684 0.097 0.5023
12 1 0.903 0.587 0.5023
13 3 0.849 0.344 0.75
14 3 0.656 0.505 0.75
15 4 0.818 0.3919 0.5182
16 4 0.6081 0.4261 0.5182
17 5 0.5993 0.9911 0.25
18 5 0.0089 0.6081 0.25
19 6 0.7877 0.2001 0.75
20 6 0.7999 0.5876 0.75
21 7 0.6232 0.992 0.75
22 7 0.008 0.6312 0.75
23 8 0.7544 0.1965 0.25
24 8 0.8035 0.5579 0.25
25 9 0.8297 0.9635 0.25
26 9 0.0365 0.8662 0.25
27 1 0.587 0.684 0.0023
28 2 0.3333 0.6667 0.75
29 3 0.5049 0.849 0.25
30 4 0.4261 0.818 0.0182
31 5 0.6081 0.5993 0.75
32 6 0.5876 0.7877 0.25
33 7 0.6312 0.6232 0.25
34 8 0.5579 0.7544 0.75
35 9 0.8662 0.8297 0.75
36 10 0.0 0.0 0.0
37 1 0.316 0.903 0.0023
38 1 0.097 0.413 0.0023
39 3 0.151 0.656 0.25
40 3 0.344 0.495 0.25
41 4 0.182 0.6081 0.0182
42 4 0.3919 0.5739 0.0182
43 5 0.4007 0.0089 0.75
44 5 0.9911 0.3919 0.75
45 6 0.2123 0.7999 0.25
46 6 0.2001 0.4124 0.25
47 7 0.3768 0.008 0.25
48 7 0.992 0.3688 0.25
49 8 0.2456 0.8034 0.75
50 8 0.1965 0.4421 0.75
51 9 0.1703 0.0365 0.75
52 9 0.9635 0.1338 0.75
53 1 0.413 0.316 0.9977
54 4 0.5739 0.182 0.9818
55 1 0.684 0.097 0.9977
56 1 0.903 0.587 0.9977
57 4 0.818 0.3919 0.9818
58 4 0.6081 0.4261 0.9818
59 1 0.587 0.684 0.4977
60 4 0.4261 0.818 0.4818
61 1 0.316 0.903 0.4977
62 1 0.097 0.413 0.4977
63 4 0.182 0.6081 0.4818
64 4 0.3919 0.5739 0.4818
X-ray density (g/cm cub.) = 3.58
MU (1/cm) = 181.925 Mass attenuation coefficient (cm**2/g) = 50.821
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 2.976 5
1.9821 5
2.0192 6
1.9106 7
1.9083 8
2.29 4
2 Y ,Er ,Ca 3.048 9
2.3841 4
2.6471 8
2.3841 4
2.3841 4
2.6471 8
2.6471 8
2.3841 4
2.3841 4
2.3841 4
3 As ,P 2.628 4
1.6512 4
1.6899 6
1.6917 5
1.6512 4
4 O 3.432 12
2.7714 6
2.8158 8
3.0922 4
3.0922 4
3.1847 5
3.0915 6
3.2559 7
2.8287 8
2.7075 5
2.9746 7
2.7302 4
3.1601 4
5 O 3.432 10
2.9622 7
2.9622 7
2.5051 8
3.3145 9
3.1847 4
3.1248 7
2.7076 4
2.6723 6
3.1847 4
2.7076 4
6 O 3.432 9
2.7714 4
2.5673 7
2.976 8
2.976 8
3.0915 4
2.672 5
2.9263 9
2.7714 4
3.0915 4
7 OH 3.48 9
2.9622 5
2.9622 5
2.5673 6
3.2559 4
3.1248 5
2.9747 4
2.8711 8
3.2559 4
2.9747 4
8 OH 3.48 8
2.8158 4
2.5051 5
2.976 6
2.976 6
2.8287 4
2.8708 7
2.8158 4
2.8287 4
9 H(2)O,H(2)O 3.6 4
3.3145 5
2.563 10
2.563 10
2.9263 6
10 H(2)O,H(2)O 3.6 8
2.563 9
2.5629 9
2.563 9
2.563 9
2.9451 10
2.9451 10
2.5629 9
2.563 9
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 3.776 7.552 0.043 458.16 6 166.0 8747.6
2 1 1 0 6.55 13.099 0.074 150.75 6 15.5 25.0
3 2 0 0 7.569 15.137 0.085 112.34 6 21.0 34.3
4 1 0 1 8.419 16.839 0.095 90.35 12 43.7 239.3
5 1 1 1 9.993 19.986 0.113 63.5 12 57.2 287.9
6 1 2 0 10.034 20.069 0.113 62.96 6 199.6 1739.0
7 2 1 0 10.034 20.069 0.113 62.96 6 0.0 0.0
8 2 0 1 10.696 21.393 0.12 55.15 12 64.9 321.9
9 3 0 0 11.395 22.79 0.128 48.35 6 80.0 214.5
10 1 2 1 12.583 25.166 0.141 39.27 12 137.2 1024.2
11 2 1 1 12.583 25.166 0.141 39.27 12 52.9 152.1
12 2 2 0 13.187 26.374 0.148 35.58 6 140.2 484.8
13 3 0 1 13.705 27.41 0.154 32.79 12 38.3 66.5
14 1 3 0 13.736 27.472 0.154 32.63 6 69.1 107.9
15 3 1 0 13.736 27.472 0.154 32.63 6 145.6 479.1
16 0 0 2 15.162 30.323 0.17 26.43 2 2.3 0.0
17 2 2 1 15.245 30.491 0.171 26.12 12 158.7 911.4
18 4 0 0 15.273 30.547 0.171 26.02 6 220.0 872.5
19 1 0 2 15.647 31.294 0.175 24.7 12 11.3 4.4
20 1 3 1 15.728 31.457 0.176 24.43 12 54.1 98.9
21 3 1 1 15.728 31.457 0.176 24.43 12 86.5 253.4
22 1 1 2 16.579 33.158 0.185 21.8 12 81.8 202.3
23 2 3 0 16.682 33.364 0.186 21.51 6 173.1 446.7
24 3 2 0 16.682 33.364 0.186 21.51 6 187.5 523.9
25 2 0 2 17.028 34.055 0.19 20.57 12 30.5 26.5
26 4 0 1 17.103 34.207 0.191 20.37 12 32.4 29.7
27 1 4 0 17.565 35.13 0.196 19.22 6 44.3 26.1
28 4 1 0 17.565 35.13 0.196 19.22 6 273.3 995.0
29 1 2 2 18.317 36.633 0.204 17.53 12 271.1 1785.7
30 2 1 2 18.317 36.633 0.204 17.53 12 190.5 882.2
31 2 3 1 18.388 36.775 0.205 17.39 12 91.4 201.2
32 3 2 1 18.388 36.775 0.205 17.39 12 39.6 37.9
33 3 0 2 19.134 38.268 0.213 15.93 12 51.7 58.9
34 1 4 1 19.202 38.405 0.213 15.8 12 46.8 48.0
35 4 1 1 19.202 38.405 0.213 15.8 12 8.5 1.6
36 5 0 0 19.225 38.45 0.214 15.76 6 6.2 0.4
37 3 3 0 20.011 40.022 0.222 14.42 6 28.1 7.9
38 2 2 2 20.307 40.615 0.225 13.95 12 64.0 79.3
39 2 4 0 20.394 40.788 0.226 13.82 6 115.6 128.0
40 4 2 0 20.394 40.788 0.226 13.82 6 33.3 10.6
41 1 3 2 20.686 41.372 0.229 13.39 12 25.7 12.2
42 3 1 2 20.686 41.372 0.229 13.39 12 87.1 140.8
43 5 0 1 20.75 41.501 0.23 13.3 12 46.7 40.2
44 3 3 1 21.49 42.979 0.238 12.29 12 15.2 3.9
45 1 5 0 21.51 43.021 0.238 12.27 6 89.4 67.9
46 5 1 0 21.51 43.021 0.238 12.27 6 169.1 243.1
47 4 0 2 21.79 43.58 0.241 11.92 12 94.8 148.4
48 2 4 1 21.852 43.703 0.242 11.84 12 77.4 98.4
49 4 2 1 21.852 43.703 0.242 11.84 12 23.5 9.0
50 2 3 2 22.851 45.702 0.252 10.71 12 93.4 129.4
51 3 2 2 22.851 45.702 0.252 10.71 12 116.8 202.5
52 1 5 1 22.91 45.821 0.253 10.64 12 33.7 16.7
53 5 1 1 22.91 45.821 0.253 10.64 12 28.1 11.6
54 6 0 0 23.274 46.549 0.256 10.27 6 56.6 22.8
55 1 0 3 23.441 46.882 0.258 10.11 12 11.0 1.7
56 1 4 2 23.538 47.075 0.259 10.01 12 9.3 1.2
57 4 1 2 23.538 47.075 0.259 10.01 12 42.5 25.0
58 3 4 0 23.615 47.23 0.26 9.94 6 16.8 1.9
59 4 3 0 23.615 47.23 0.26 9.94 6 123.5 105.0
60 1 1 3 24.114 48.229 0.265 9.48 12 51.8 35.3
61 2 5 0 24.285 48.569 0.267 9.33 6 9.8 0.6
62 5 2 0 24.285 48.569 0.267 9.33 6 11.0 0.8
63 2 0 3 24.446 48.892 0.269 9.19 12 53.0 35.7
64 6 0 1 24.596 49.191 0.27 9.06 12 2.4 0.1
65 5 0 2 24.867 49.734 0.273 8.84 12 52.9 34.2
66 3 4 1 24.922 49.845 0.274 8.79 12 44.3 23.9
67 4 3 1 24.922 49.845 0.274 8.79 12 109.5 146.2
68 1 2 3 25.421 50.842 0.279 8.4 12 106.6 132.4
69 2 1 3 25.421 50.842 0.279 8.4 12 32.7 12.5
70 3 3 2 25.512 51.024 0.28 8.34 12 150.3 261.1
71 2 5 1 25.567 51.133 0.28 8.3 12 79.7 73.1
72 5 2 1 25.567 51.133 0.28 8.3 12 1.0 0.0
73 1 6 0 25.585 51.17 0.28 8.28 6 137.7 108.8
74 6 1 0 25.585 51.17 0.28 8.28 6 63.4 23.0
75 2 4 2 25.83 51.66 0.283 8.1 12 218.0 533.8
76 4 2 2 25.83 51.66 0.283 8.1 12 140.3 221.2
77 3 0 3 26.056 52.112 0.285 7.95 12 17.7 3.4
78 1 5 2 26.769 53.537 0.292 7.47 12 231.6 555.3
79 5 1 2 26.769 53.537 0.292 7.47 12 21.9 5.0
80 1 6 1 26.821 53.643 0.293 7.44 12 0.9 0.0
81 6 1 1 26.821 53.643 0.293 7.44 12 22.6 5.2
82 2 2 3 26.989 53.978 0.295 7.33 12 120.5 147.5
83 4 4 0 27.146 54.292 0.296 7.24 6 214.0 229.7
84 1 3 3 27.295 54.59 0.298 7.15 12 43.6 18.8
85 3 1 3 27.295 54.59 0.298 7.15 12 77.4 59.4
86 3 5 0 27.451 54.902 0.299 7.06 6 162.2 128.6
87 5 3 0 27.451 54.902 0.299 7.06 6 91.7 41.1
88 7 0 0 27.451 54.902 0.299 7.06 6 16.6 1.3
89 4 0 3 28.2 56.4 0.307 6.64 12 21.0 4.1
90 6 0 2 28.285 56.569 0.308 6.59 12 239.3 523.0
91 4 4 1 28.335 56.671 0.308 6.57 12 104.1 98.6
92 2 6 0 28.352 56.705 0.308 6.56 6 64.9 19.2
93 6 2 0 28.352 56.705 0.308 6.56 6 31.7 4.6
94 3 4 2 28.581 57.163 0.311 6.44 12 167.7 251.0
95 4 3 2 28.581 57.163 0.311 6.44 12 19.3 3.3
96 3 5 1 28.632 57.264 0.311 6.41 12 101.3 91.1
97 5 3 1 28.632 57.264 0.311 6.41 12 60.8 32.9
98 7 0 1 28.632 57.264 0.311 6.41 12 4.3 0.2
99 2 3 3 29.086 58.172 0.316 6.19 12 56.5 27.4
100 3 2 3 29.086 58.172 0.316 6.19 12 30.2 7.8
101 2 5 2 29.169 58.338 0.316 6.15 12 41.3 14.5
102 5 2 2 29.169 58.338 0.316 6.15 12 182.3 283.3
103 2 6 1 29.51 59.019 0.32 5.99 12 79.5 52.5
104 6 2 1 29.51 59.019 0.32 5.99 12 8.9 0.7
105 1 4 3 29.667 59.334 0.321 5.92 12 17.4 2.5
106 4 1 3 29.667 59.334 0.321 5.92 12 7.8 0.5
107 1 7 0 29.815 59.63 0.323 5.85 6 18.3 1.4
108 7 1 0 29.815 59.63 0.323 5.85 6 212.9 183.9
109 1 6 2 30.323 60.646 0.328 5.64 12 63.1 31.1
110 6 1 2 30.323 60.646 0.328 5.64 12 200.6 314.5
111 5 0 3 30.81 61.619 0.332 5.44 12 37.5 10.6
112 1 7 1 30.938 61.876 0.334 5.39 12 33.1 8.2
113 7 1 1 30.938 61.876 0.334 5.39 12 12.4 1.2
114 4 5 0 30.954 61.908 0.334 5.38 6 19.5 1.4
115 5 4 0 30.954 61.908 0.334 5.38 6 14.2 0.7
116 3 3 3 31.371 62.743 0.338 5.23 12 29.8 6.5
117 3 6 0 31.515 63.029 0.339 5.18 6 5.3 0.1
118 6 3 0 31.515 63.029 0.339 5.18 6 72.2 18.7
119 0 0 4 31.539 63.079 0.34 5.17 2 537.3 344.5
120 2 4 3 31.65 63.301 0.341 5.13 12 65.7 30.6
121 4 2 3 31.65 63.301 0.341 5.13 12 19.0 2.6
122 4 4 2 31.729 63.459 0.341 5.1 12 275.3 535.6
123 8 0 0 31.793 63.585 0.342 5.08 6 59.6 12.5
124 1 0 4 31.817 63.635 0.342 5.07 12 103.0 74.5
125 3 5 2 32.007 64.013 0.344 5.0 12 39.3 10.7
126 5 3 2 32.007 64.013 0.344 5.0 12 20.0 2.8
127 7 0 2 32.007 64.013 0.344 5.0 12 110.7 84.9
128 4 5 1 32.054 64.107 0.344 4.99 12 7.5 0.4
129 5 4 1 32.054 64.107 0.344 4.99 12 49.2 16.7
130 1 1 4 32.369 64.739 0.348 4.88 12 23.1 3.6
131 1 5 3 32.479 64.958 0.349 4.85 12 40.6 11.0
132 5 1 3 32.479 64.958 0.349 4.85 12 37.5 9.5
133 3 6 1 32.604 65.207 0.35 4.81 12 0.8 0.0
134 6 3 1 32.604 65.207 0.35 4.81 12 65.3 28.4
135 2 7 0 32.619 65.238 0.35 4.8 6 248.0 204.7
136 7 2 0 32.619 65.238 0.35 4.8 6 172.7 99.3
137 2 0 4 32.644 65.287 0.35 4.79 12 11.2 0.8
138 2 6 2 32.83 65.66 0.352 4.74 12 33.3 7.3
139 6 2 2 32.83 65.66 0.352 4.74 12 102.3 68.7
140 8 0 1 32.877 65.754 0.352 4.72 12 31.5 6.5
141 1 2 4 33.459 66.918 0.358 4.55 12 153.0 147.6
142 2 1 4 33.459 66.918 0.358 4.55 12 16.3 1.7
143 2 7 1 33.689 67.379 0.36 4.48 12 44.6 12.4
144 7 2 1 33.689 67.379 0.36 4.48 12 94.5 55.5
145 6 0 3 33.836 67.671 0.361 4.44 12 1.1 0.0
146 3 0 4 33.997 67.994 0.363 4.4 12 62.1 23.5
147 3 4 3 34.104 68.208 0.364 4.37 12 42.3 10.9
148 4 3 3 34.104 68.208 0.364 4.37 12 102.6 63.8
149 1 7 2 34.18 68.36 0.365 4.35 12 61.2 22.6
150 7 1 2 34.18 68.36 0.365 4.35 12 112.6 76.4
151 1 8 0 34.241 68.482 0.365 4.33 6 124.4 46.5
152 8 1 0 34.241 68.482 0.365 4.33 6 54.8 9.0
153 2 5 3 34.637 69.274 0.369 4.23 12 65.4 25.1
154 5 2 3 34.637 69.274 0.369 4.23 12 10.2 0.6
155 5 5 0 34.773 69.546 0.37 4.2 6 92.0 24.7
156 2 2 4 34.797 69.593 0.37 4.19 12 97.8 55.6
157 4 6 0 35.038 70.076 0.373 4.14 6 111.3 35.5
158 6 4 0 35.038 70.076 0.373 4.14 6 159.3 72.8
159 1 3 4 35.061 70.123 0.373 4.13 12 44.1 11.1
160 3 1 4 35.061 70.123 0.373 4.13 12 106.7 65.2
161 4 5 2 35.242 70.484 0.375 4.09 12 86.5 42.4
162 5 4 2 35.242 70.484 0.375 4.09 12 64.8 23.8
163 1 8 1 35.287 70.574 0.375 4.08 12 111.6 70.4
164 8 1 1 35.287 70.574 0.375 4.08 12 48.8 13.5
165 1 6 3 35.693 71.385 0.379 3.99 12 16.0 1.4
166 6 1 3 35.693 71.385 0.379 3.99 12 15.7 1.4
167 3 6 2 35.767 71.535 0.379 3.97 12 20.5 2.3
168 6 3 2 35.767 71.535 0.379 3.97 12 38.7 8.2
169 5 5 1 35.812 71.624 0.38 3.96 12 8.0 0.4
170 3 7 0 35.827 71.654 0.38 3.96 6 84.7 19.6
171 7 3 0 35.827 71.654 0.38 3.96 6 247.8 168.4
172 4 0 4 35.85 71.701 0.38 3.95 12 159.0 138.4
173 8 0 2 36.029 72.058 0.382 3.91 12 136.6 101.1
174 4 6 1 36.074 72.147 0.382 3.9 12 37.5 7.6
175 6 4 1 36.074 72.147 0.382 3.9 12 46.6 11.7
176 9 0 0 36.349 72.698 0.385 3.85 6 79.8 17.0
177 2 3 4 36.632 73.264 0.387 3.79 12 132.8 92.7
178 3 2 4 36.632 73.264 0.387 3.79 12 142.0 105.9
179 2 7 2 36.809 73.618 0.389 3.76 12 154.2 123.8
180 7 2 2 36.809 73.618 0.389 3.76 12 1.0 0.0
181 3 7 1 36.853 73.707 0.389 3.75 12 83.3 36.1
182 7 3 1 36.853 73.707 0.389 3.75 12 45.9 10.9
183 4 4 3 36.994 73.989 0.391 3.72 12 90.6 42.3
184 2 8 0 37.127 74.253 0.392 3.7 6 60.6 9.4
185 8 2 0 37.127 74.253 0.392 3.7 6 33.3 2.8
186 1 4 4 37.15 74.299 0.392 3.69 12 50.4 13.0
187 4 1 4 37.15 74.299 0.392 3.69 12 212.3 230.7
188 3 5 3 37.252 74.505 0.393 3.67 12 101.8 52.8
189 5 3 3 37.252 74.505 0.393 3.67 12 66.7 22.7
190 7 0 3 37.252 74.505 0.393 3.67 12 0.3 0.0
191 9 0 1 37.37 74.74 0.394 3.65 12 40.5 8.3
192 2 6 3 38.023 76.047 0.4 3.54 12 66.9 21.9
193 6 2 3 38.023 76.047 0.4 3.54 12 15.2 1.1
194 2 8 1 38.14 76.28 0.401 3.52 12 79.4 30.8
195 8 2 1 38.14 76.28 0.401 3.52 12 53.0 13.7
196 5 0 4 38.177 76.354 0.401 3.52 12 34.4 5.8
197 1 8 2 38.352 76.703 0.403 3.49 12 73.1 25.9
198 8 1 2 38.352 76.703 0.403 3.49 12 103.5 51.8
199 3 3 4 38.688 77.375 0.406 3.44 12 39.0 7.3
200 5 5 2 38.861 77.723 0.407 3.41 12 144.0 98.0
201 1 9 0 38.919 77.839 0.408 3.4 6 36.4 3.1
202 5 6 0 38.919 77.839 0.408 3.4 6 147.0 50.9
203 6 5 0 38.919 77.839 0.408 3.4 6 90.6 19.4
204 9 1 0 38.919 77.839 0.408 3.4 6 19.3 0.9
205 2 4 4 38.942 77.884 0.408 3.4 12 85.2 34.2
206 4 2 4 38.942 77.884 0.408 3.4 12 33.0 5.1
207 4 6 2 39.115 78.231 0.41 3.37 12 0.6 0.0
208 6 4 2 39.115 78.231 0.41 3.37 12 5.7 0.2
209 1 7 3 39.297 78.594 0.411 3.35 12 40.8 7.7
210 7 1 3 39.297 78.594 0.411 3.35 12 10.2 0.5
211 4 7 0 39.427 78.853 0.412 3.33 6 42.7 4.2
212 7 4 0 39.427 78.853 0.412 3.33 6 76.5 13.5
213 1 5 4 39.702 79.405 0.415 3.29 12 83.5 31.8
214 5 1 4 39.702 79.405 0.415 3.29 12 129.7 76.8
215 3 7 2 39.875 79.75 0.416 3.27 12 34.1 5.3
216 7 3 2 39.875 79.75 0.416 3.27 12 73.9 24.8
217 1 9 1 39.918 79.836 0.417 3.27 12 39.8 7.2
218 5 6 1 39.918 79.836 0.417 3.27 12 71.1 22.9
219 6 5 1 39.918 79.836 0.417 3.27 12 23.2 2.4
220 9 1 1 39.918 79.836 0.417 3.27 12 58.7 15.6
221 4 5 3 40.307 80.615 0.42 3.22 12 22.6 2.3
222 5 4 3 40.307 80.615 0.42 3.22 12 60.9 16.5
223 9 0 2 40.379 80.758 0.421 3.21 12 55.3 13.6
224 4 7 1 40.422 80.844 0.421 3.2 12 5.5 0.1
225 7 4 1 40.422 80.844 0.421 3.2 12 26.7 3.2
226 3 8 0 40.437 80.873 0.421 3.2 6 15.0 0.5
227 8 3 0 40.437 80.873 0.421 3.2 6 90.3 18.1
228 3 6 3 40.811 81.621 0.424 3.16 12 1.4 0.0
229 6 3 3 40.811 81.621 0.424 3.16 12 49.6 10.8
230 6 0 4 40.962 81.923 0.426 3.14 12 44.2 8.5
231 8 0 3 41.062 82.123 0.426 3.13 12 29.5 3.8
232 1 0 5 41.084 82.168 0.427 3.13 12 39.1 6.6
233 2 8 2 41.133 82.266 0.427 3.12 12 103.8 46.7
234 8 2 2 41.133 82.266 0.427 3.12 12 7.9 0.3
235 10 0 0 41.19 82.38 0.427 3.12 6 144.9 45.4
236 3 4 4 41.212 82.425 0.428 3.12 12 9.7 0.4
237 4 3 4 41.212 82.425 0.428 3.12 12 95.0 38.9
238 3 8 1 41.426 82.853 0.429 3.09 12 40.9 7.2
239 8 3 1 41.426 82.853 0.429 3.09 12 69.1 20.5
240 1 1 5 41.585 83.17 0.431 3.08 12 26.2 2.9
241 2 5 4 41.713 83.426 0.432 3.07 12 5.5 0.1
242 5 2 4 41.713 83.426 0.432 3.07 12 5.8 0.1
243 2 7 3 41.813 83.626 0.433 3.06 12 28.6 3.5
244 7 2 3 41.813 83.626 0.433 3.06 12 92.0 35.9
245 2 0 5 41.835 83.67 0.433 3.05 12 37.3 5.9
246 2 9 0 41.941 83.882 0.434 3.04 6 45.5 4.4
247 9 2 0 41.941 83.882 0.434 3.04 6 138.3 40.4
248 10 0 1 42.177 84.353 0.436 3.02 12 0.4 0.0
249 1 2 5 42.584 85.168 0.439 2.99 12 92.8 35.7
250 2 1 5 42.584 85.168 0.439 2.99 12 41.8 7.3
251 1 6 4 42.712 85.424 0.44 2.98 12 112.7 52.4
252 6 1 4 42.712 85.424 0.44 2.98 12 52.6 11.4
253 1 9 2 42.882 85.764 0.442 2.96 12 66.6 18.2
254 5 6 2 42.882 85.764 0.442 2.96 12 255.0 267.1
255 6 5 2 42.882 85.764 0.442 2.96 12 28.4 3.3
256 9 1 2 42.882 85.764 0.442 2.96 12 95.5 37.4
257 2 9 1 42.925 85.849 0.442 2.96 12 67.9 18.9
258 9 2 1 42.925 85.849 0.442 2.96 12 1.4 0.0
259 3 0 5 43.083 86.165 0.443 2.95 12 26.4 2.8
260 6 6 0 43.188 86.376 0.444 2.94 6 83.0 14.1
261 1 8 3 43.309 86.619 0.445 2.93 12 98.4 39.3
262 8 1 3 43.309 86.619 0.445 2.93 12 53.9 11.8
263 4 7 2 43.38 86.76 0.446 2.93 12 103.6 43.5
264 7 4 2 43.38 86.76 0.446 2.93 12 20.2 1.6
265 5 7 0 43.437 86.874 0.446 2.92 6 18.1 0.7
266 7 5 0 43.437 86.874 0.446 2.92 6 99.7 20.1
267 5 5 3 43.807 87.614 0.449 2.9 12 9.3 0.3
268 2 2 5 43.829 87.658 0.45 2.9 12 98.3 38.8
269 1 10 0 43.934 87.869 0.45 2.89 6 58.6 6.9
270 10 1 0 43.934 87.869 0.45 2.89 6 35.8 2.6
271 4 4 4 43.957 87.913 0.451 2.89 12 167.6 112.4
272 4 6 3 44.056 88.111 0.451 2.88 12 36.4 5.3
273 6 4 3 44.056 88.111 0.451 2.88 12 43.7 7.6
274 1 3 5 44.078 88.156 0.452 2.88 12 30.9 3.8
275 3 1 5 44.078 88.156 0.452 2.88 12 55.8 12.4
276 6 6 1 44.169 88.338 0.452 2.87 12 1.7 0.0
277 4 8 0 44.183 88.366 0.452 2.87 6 62.0 7.7
278 8 4 0 44.183 88.366 0.452 2.87 6 126.9 32.0
279 3 5 4 44.205 88.41 0.453 2.87 12 128.8 66.0
280 5 3 4 44.205 88.41 0.453 2.87 12 71.3 20.2
281 7 0 4 44.205 88.41 0.453 2.87 12 9.1 0.3
282 3 8 2 44.375 88.75 0.454 2.86 12 45.1 8.1
283 8 3 2 44.375 88.75 0.454 2.86 12 89.0 31.4
284 5 7 1 44.417 88.835 0.454 2.86 12 15.9 1.0
285 7 5 1 44.417 88.835 0.454 2.86 12 1.1 0.0
286 3 7 3 44.801 89.603 0.457 2.84 12 66.9 17.6
287 7 3 3 44.801 89.603 0.457 2.84 12 45.8 8.2
288 4 0 5 44.823 89.647 0.458 2.84 12 21.7 1.9
289 1 10 1 44.914 89.829 0.458 2.83 12 0.4 0.0
290 10 1 1 44.914 89.829 0.458 2.83 12 14.0 0.8
291 2 6 4 44.951 89.901 0.459 2.83 12 43.6 7.5
292 6 2 4 44.951 89.901 0.459 2.83 12 19.7 1.5
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 3.776 7.552 11.69645 8747.6 100.0 100.0 5.5
2 1 0 1 8.419 16.839 5.26085 239.3 2.7 2.7 5.6
3 1 1 1 9.993 19.986 4.43893 287.9 3.3 3.3 5.6
4 1 2 0 10.034 20.069 4.42084 1739.0 19.9 19.7 5.6
5 2 0 1 10.696 21.393 4.15012 321.9 3.7 3.6 5.6
6 3 0 0 11.395 22.79 3.89882 214.5 2.5 2.4 5.6
7 1 2 1 12.583 25.166 3.53578 1176.3 13.4 13.3 5.6
8 2 2 0 13.187 26.374 3.37648 484.8 5.5 5.5 5.6
9 3 1 0 13.736 27.472 3.24401 587.0 6.7 6.6 5.6
10 2 2 1 15.245 30.491 2.92933 1783.9 20.4 20.1 5.6
11 3 1 1 15.728 31.457 2.84157 352.3 4.0 4.0 5.6
12 1 1 2 16.579 33.158 2.69958 202.3 2.3 2.3 5.6
13 3 2 0 16.682 33.364 2.68335 970.6 11.1 10.9 5.7
14 4 1 0 17.565 35.13 2.55238 1021.1 11.7 11.4 5.7
15 1 2 2 18.317 36.633 2.45104 2667.9 30.5 29.9 5.7
16 2 3 1 18.388 36.775 2.4419 239.0 2.7 2.7 5.7
17 2 4 0 20.394 40.788 2.21042 138.6 1.6 1.5 5.7
18 3 1 2 20.686 41.372 2.18056 153.0 1.7 1.7 5.7
19 5 1 0 21.51 43.021 2.10074 315.0 3.6 3.5 5.7
20 4 0 2 21.79 43.58 2.07506 148.4 1.7 1.7 5.7
21 2 4 1 21.852 43.703 2.0695 107.5 1.2 1.2 5.7
22 3 2 2 22.851 45.702 1.98353 331.9 3.8 3.7 5.7
23 4 3 0 23.615 47.23 1.92288 106.9 1.2 1.2 5.7
24 4 3 1 24.922 49.845 1.82795 170.1 1.9 1.9 5.7
25 1 2 3 25.421 50.842 1.79442 144.9 1.7 1.6 5.8
26 3 3 2 25.512 51.024 1.78843 261.1 3.0 2.9 5.8
27 1 6 0 25.585 51.17 1.78369 204.9 2.3 2.3 5.8
28 2 4 2 25.83 51.66 1.76789 755.1 8.6 8.3 5.8
29 1 5 2 26.769 53.537 1.71025 560.2 6.4 6.2 5.8
30 2 2 3 26.989 53.978 1.69732 147.5 1.7 1.6 5.8
31 4 4 0 27.146 54.292 1.68824 229.7 2.6 2.5 5.8
32 3 5 0 27.451 54.902 1.67092 171.1 2.0 1.9 5.8
33 6 0 2 28.285 56.569 1.62557 523.0 6.0 5.7 5.8
34 4 4 1 28.335 56.671 1.62289 122.3 1.4 1.3 5.8
35 3 4 2 28.581 57.163 1.61009 254.3 2.9 2.8 5.8
36 3 5 1 28.632 57.264 1.6075 124.2 1.4 1.4 5.8
37 5 2 2 29.169 58.338 1.58043 297.9 3.4 3.3 5.8
38 7 1 0 29.815 59.63 1.54923 185.2 2.1 2.0 5.8
39 6 1 2 30.323 60.646 1.5257 345.6 4.0 3.8 5.8
40 0 0 4 31.539 63.079 1.47257 363.2 4.2 3.9 5.9
41 4 4 2 31.729 63.459 1.46467 535.6 6.1 5.8 5.9
42 7 0 2 32.007 64.013 1.45331 98.4 1.1 1.1 5.9
43 7 2 0 32.619 65.238 1.42895 332.5 3.8 3.6 5.9
44 1 2 4 33.459 66.918 1.39711 149.2 1.7 1.6 5.9
45 7 1 2 34.18 68.36 1.37111 99.0 1.1 1.1 5.9
46 3 1 4 35.061 70.123 1.34089 184.6 2.1 2.0 5.9
47 4 0 4 35.85 71.701 1.31521 326.4 3.7 3.5 5.9
48 8 0 2 36.029 72.058 1.30957 101.1 1.2 1.1 5.9
49 3 2 4 36.632 73.264 1.29096 198.6 2.3 2.1 6.0
50 2 7 2 36.809 73.618 1.28562 123.8 1.4 1.3 6.0
51 4 1 4 37.15 74.299 1.27551 255.9 2.9 2.7 6.0
52 5 5 2 38.861 77.723 1.22766 98.0 1.1 1.0 6.0
53 4 2 4 38.942 77.884 1.22552 113.6 1.3 1.2 6.0
54 5 1 4 39.702 79.405 1.20583 108.6 1.2 1.1 6.0
55 9 1 2 42.882 85.764 1.13194 326.0 3.7 3.4 6.1
56 4 4 4 43.957 87.913 1.10973 121.9 1.4 1.3 6.2
57 5 3 4 44.205 88.41 1.10477 126.3 1.4 1.3 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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