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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WHITMOREITE
1, g-whitmoreite, DN
Fe''Fe'''(2)(OH)(2)[PO(4)](2).4H(2)O
Monoclinic P 2(1)/c Z = 2
R =0.14
25 .5 .1990
Ref.Str.:
P.B.Moore, A.R.Kampf, A.J.Irving (1974)
* Amer. Mineral., 59, 900-905
Reserv:
Fe(pos.1)=Fe''+Fe'''
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.0 alpha = 90.0
b = 9.73 beta = 93.8
c = 5.471 gamma = 90.0
Unit cell volume (cub. angs.) = 531.16
Molar volume ( cub.cm/mol.) = 159.97
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 1.9 Fe = 0.86, Fe = 0.0
2 0.4603 0.1373 0.341 2.7 Fe = 1.00
3 0.3027 0.4256 0.325 0.7 P = 1.00
4 0.393 0.477 0.124 1.6 O = 1.00
5 0.359 0.481 0.579 2.1 O = 1.00
6 0.158 0.482 0.275 2.5 O = 1.00
7 0.304 0.262 0.317 2.9 O = 1.00
8 0.556 0.235 0.076 1.6 OH = 1.00
9 0.134 0.898 0.298 3.1 H(2)O = 1.00
10 0.047 0.183 0.188 3.3 H(2)O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.4603 0.1373 0.341
3 3 0.3027 0.4256 0.325
4 4 0.393 0.477 0.124
5 5 0.359 0.481 0.579
6 6 0.158 0.482 0.275
7 7 0.304 0.262 0.317
8 8 0.556 0.235 0.076
9 9 0.134 0.898 0.298
10 10 0.047 0.183 0.188
11 1 0.0 0.5 0.5
12 2 0.5397 0.6373 0.159
13 3 0.6973 0.9256 0.175
14 4 0.607 0.977 0.376
15 5 0.641 0.981 0.921
16 6 0.842 0.982 0.225
17 7 0.696 0.762 0.183
18 8 0.444 0.735 0.424
19 9 0.866 0.398 0.202
20 10 0.953 0.683 0.312
21 2 0.4603 0.3627 0.841
22 3 0.3027 0.0744 0.825
23 4 0.393 0.023 0.624
24 5 0.359 0.019 0.079
25 6 0.158 0.018 0.775
26 7 0.304 0.238 0.817
27 8 0.556 0.265 0.576
28 9 0.134 0.602 0.798
29 10 0.047 0.317 0.688
30 2 0.5397 0.8627 0.659
31 3 0.6973 0.5744 0.675
32 4 0.607 0.523 0.876
33 5 0.641 0.519 0.421
34 6 0.842 0.518 0.725
35 7 0.696 0.738 0.683
36 8 0.444 0.765 0.924
37 9 0.866 0.102 0.702
38 10 0.953 0.817 0.812
X-ray density (g/cm cub.) = 2.85
MU (1/cm) = 122.896 Mass attenuation coefficient (cm**2/g) = 43.143
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.76 6
2.2692 9
2.0941 10
2.0737 6
2.0737 6
2.2692 9
2.0941 10
2 Fe 2.76 6
1.9762 7
2.0262 8
2.1411 4
2.0555 4
2.0526 5
1.9874 8
3 P 2.4 4
1.5513 4
1.5604 5
1.5548 6
1.5925 7
4 O 3.432 11
2.5349 5
2.9788 5
2.5426 6
2.5314 7
2.8857 8
3.024 8
2.9703 7
3.2797 9
2.6468 4
2.9023 5
3.0633 8
5 O 3.432 11
2.9788 4
2.5349 4
2.5226 6
2.6064 7
2.765 8
2.7719 7
2.8814 8
2.8708 9
2.9023 4
3.0265 5
3.4218 8
6 O 3.432 9
2.5426 4
2.5226 5
2.5927 7
3.1389 10
3.033 9
2.8502 10
3.1143 9
2.8545 9
3.041 10
7 O 3.432 11
2.5314 4
2.6064 5
2.5927 6
2.9323 8
2.7301 10
2.9703 4
2.7719 5
2.7454 7
2.7454 7
2.8082 8
3.4209 10
8 OH 3.48 10
2.8857 4
2.9323 7
3.024 4
2.765 5
2.8814 5
2.8082 7
2.751 8
2.751 8
3.0633 4
3.4218 5
9 H(2)O 3.6 10
2.9563 10
3.033 6
3.5096 8
2.7707 10
3.2797 4
2.8708 5
2.8545 6
3.1143 6
3.5327 10
3.2139 10
10 H(2)O 3.6 12
3.1389 6
2.7301 7
2.9563 9
2.8502 6
2.7707 9
3.5893 5
3.041 6
3.4209 7
3.0303 10
3.0303 10
3.5327 9
3.2139 9
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 1 0 0 5.143 10.286 0.05 245.91 2 89.1 1385.0
2 1 1 0 7.377 14.754 0.072 118.36 4 62.6 658.5
3 2 0 0 10.328 20.656 0.1 59.31 2 89.0 333.3
4 0 2 0 10.594 21.189 0.103 56.26 2 72.3 208.3
5 0 1 1 10.829 21.658 0.105 53.76 4 38.2 111.4
6 2 1 0 11.624 23.247 0.113 46.38 4 52.5 181.0
7 1 1 -1 11.738 23.476 0.114 45.44 4 28.5 52.3
8 1 2 0 11.803 23.606 0.114 44.92 4 41.7 111.0
9 1 1 1 12.286 24.572 0.119 41.3 4 95.2 530.7
10 0 2 1 14.257 28.514 0.138 30.15 4 21.5 19.8
11 2 1 -1 14.601 29.202 0.141 28.65 4 0.5 0.0
12 2 2 0 14.88 29.761 0.144 27.51 4 20.2 16.0
13 1 2 -1 14.972 29.943 0.144 27.16 4 70.7 192.2
14 1 2 1 15.413 30.825 0.149 25.52 4 42.6 65.5
15 2 1 1 15.491 30.982 0.149 25.24 4 18.7 12.5
16 3 0 0 15.601 31.201 0.15 24.86 2 26.4 12.3
17 3 1 0 16.511 33.023 0.159 21.99 4 10.5 3.4
18 1 3 0 16.857 33.714 0.162 21.02 4 39.3 46.1
19 2 2 -1 17.347 34.694 0.167 19.75 4 79.3 176.2
20 2 2 1 18.116 36.233 0.174 17.96 4 122.0 379.2
21 3 1 -1 18.604 37.209 0.178 16.94 4 130.6 409.6
22 0 3 1 18.711 37.421 0.179 16.73 4 65.7 102.3
23 3 2 0 19.012 38.024 0.182 16.15 4 49.0 55.0
24 0 0 2 19.129 38.259 0.183 15.93 2 64.9 47.5
25 2 3 0 19.204 38.409 0.184 15.8 4 78.6 138.2
26 1 3 -1 19.277 38.555 0.185 15.66 4 42.6 40.2
27 1 0 -2 19.509 39.019 0.187 15.25 2 32.9 11.7
28 1 3 1 19.633 39.265 0.188 15.04 4 42.6 38.7
29 3 1 1 19.685 39.369 0.188 14.95 4 30.2 19.3
30 0 1 2 19.898 39.797 0.19 14.6 4 39.1 31.7
31 1 0 2 20.208 40.416 0.193 14.11 2 70.2 49.2
32 1 1 -2 20.266 40.533 0.194 14.02 4 85.6 145.6
33 3 2 -1 20.889 41.778 0.199 13.1 4 11.0 2.2
34 1 1 2 20.944 41.887 0.2 13.02 4 24.8 11.4
35 4 0 0 21.013 42.025 0.2 12.93 2 24.8 5.6
36 2 3 -1 21.232 42.465 0.202 12.63 4 36.7 24.2
37 2 0 -2 21.283 42.565 0.203 12.56 2 64.5 37.1
38 0 4 0 21.575 43.149 0.206 12.19 2 25.0 5.4
39 4 1 0 21.726 43.452 0.207 12.0 4 28.1 13.4
40 3 2 1 21.875 43.749 0.208 11.81 4 73.8 91.3
41 2 3 1 21.885 43.77 0.208 11.8 4 46.4 36.0
42 2 1 -2 21.989 43.978 0.209 11.68 4 29.4 14.3
43 0 2 2 22.071 44.142 0.21 11.58 4 20.2 6.7
44 1 4 0 22.24 44.479 0.212 11.38 4 48.0 37.2
45 1 2 -2 22.41 44.819 0.213 11.19 4 44.7 31.7
46 2 0 2 22.571 45.141 0.215 11.01 2 13.8 1.5
47 3 3 0 22.656 45.312 0.215 10.91 4 27.4 11.7
48 1 2 2 23.036 46.072 0.219 10.51 4 8.6 1.1
49 2 1 2 23.246 46.492 0.221 10.3 4 32.6 15.5
50 4 1 -1 23.271 46.541 0.221 10.27 4 13.0 2.5
51 0 4 1 23.739 47.477 0.225 9.82 4 84.4 99.1
52 4 2 0 23.763 47.527 0.225 9.8 4 31.7 13.9
53 2 2 -2 24.009 48.017 0.227 9.57 4 17.7 4.2
54 2 4 0 24.148 48.296 0.229 9.45 4 23.0 7.1
55 3 0 -2 24.2 48.399 0.229 9.4 2 41.9 11.7
56 1 4 -1 24.209 48.417 0.229 9.39 4 14.8 2.9
57 3 3 -1 24.303 48.606 0.23 9.31 4 42.9 24.3
58 4 1 1 24.476 48.953 0.232 9.16 4 55.6 40.2
59 1 4 1 24.505 49.011 0.232 9.14 4 26.3 9.0
60 3 1 -2 24.841 49.681 0.235 8.86 4 24.0 7.2
61 3 3 1 25.184 50.367 0.238 8.59 4 62.7 47.9
62 2 2 2 25.188 50.375 0.238 8.58 4 91.5 102.0
63 4 2 -1 25.211 50.422 0.238 8.56 4 6.1 0.5
64 0 3 2 25.36 50.72 0.239 8.45 4 45.4 24.7
65 1 3 -2 25.665 51.331 0.242 8.22 4 41.6 20.2
66 2 4 -1 25.865 51.729 0.244 8.08 4 10.6 1.3
67 3 0 2 25.944 51.887 0.245 8.02 2 47.3 12.8
68 1 3 2 26.232 52.465 0.247 7.82 4 38.6 16.5
69 4 2 1 26.35 52.701 0.248 7.74 4 94.1 97.3
70 2 4 1 26.429 52.857 0.249 7.69 4 22.8 5.7
71 3 1 2 26.554 53.108 0.25 7.61 4 5.9 0.4
72 5 0 0 26.629 53.258 0.251 7.56 2 20.3 2.2
73 3 2 -2 26.696 53.392 0.251 7.52 4 93.6 93.4
74 4 3 0 26.895 53.791 0.253 7.39 4 30.5 9.7
75 3 4 0 27.101 54.202 0.255 7.26 4 80.9 67.5
76 2 3 -2 27.12 54.24 0.255 7.25 4 37.2 14.2
77 5 1 0 27.229 54.458 0.256 7.19 4 41.7 17.7
78 1 5 0 27.924 55.848 0.262 6.79 4 37.7 13.7
79 4 0 -2 27.999 55.998 0.262 6.75 2 51.5 12.7
80 2 3 2 28.205 56.41 0.264 6.63 4 11.5 1.2
81 4 3 -1 28.227 56.453 0.264 6.62 4 72.6 49.5
82 3 2 2 28.33 56.66 0.265 6.57 4 22.6 4.7
83 5 1 -1 28.417 56.833 0.266 6.52 4 52.2 25.2
84 3 4 -1 28.559 57.118 0.267 6.45 4 2.7 0.1
85 4 1 -2 28.579 57.158 0.267 6.44 4 27.4 6.8
86 5 2 0 28.977 57.954 0.271 6.24 4 40.3 14.4
87 0 5 1 29.207 58.415 0.273 6.13 4 49.6 21.4
88 4 3 1 29.285 58.569 0.273 6.09 4 4.3 0.2
89 3 4 1 29.349 58.698 0.274 6.06 4 5.8 0.3
90 0 4 2 29.508 59.016 0.275 5.99 4 59.7 30.2
91 2 5 0 29.562 59.124 0.276 5.97 4 3.3 0.1
92 3 3 -2 29.607 59.215 0.276 5.95 4 1.7 0.0
93 1 5 -1 29.615 59.23 0.276 5.94 4 11.1 1.0
94 5 1 1 29.73 59.46 0.277 5.89 4 22.6 4.3
95 1 4 -2 29.784 59.568 0.278 5.87 4 17.6 2.6
96 1 5 1 29.874 59.748 0.278 5.83 4 26.6 5.8
97 0 1 3 30.005 60.01 0.28 5.77 4 40.5 13.4
98 4 0 2 30.102 60.203 0.28 5.73 2 14.1 0.8
99 5 2 -1 30.12 60.24 0.281 5.72 4 49.3 19.7
100 1 1 -3 30.15 60.3 0.281 5.71 4 3.8 0.1
101 4 2 -2 30.277 60.553 0.282 5.66 4 4.1 0.1
102 1 4 2 30.299 60.598 0.282 5.65 4 30.3 7.4
103 4 1 2 30.657 61.313 0.285 5.5 4 30.1 7.0
104 4 4 0 30.904 61.808 0.287 5.4 4 21.7 3.6
105 1 1 3 30.915 61.83 0.287 5.4 4 25.3 4.9
106 2 5 -1 31.071 62.143 0.289 5.34 4 30.6 7.1
107 2 4 -2 31.11 62.22 0.289 5.33 4 20.8 3.3
108 3 3 2 31.142 62.283 0.289 5.31 4 25.0 4.7
109 2 1 -3 31.341 62.682 0.291 5.24 4 74.5 41.2
110 5 2 1 31.389 62.778 0.291 5.22 4 18.7 2.6
111 2 5 1 31.574 63.148 0.293 5.15 4 58.4 25.0
112 0 2 3 31.656 63.311 0.293 5.13 4 22.0 3.5
113 5 3 0 31.753 63.507 0.294 5.09 4 35.6 9.2
114 1 2 -3 31.796 63.592 0.295 5.08 4 14.1 1.4
115 2 4 2 32.109 64.219 0.297 4.97 4 87.5 53.9
116 4 4 -1 32.129 64.259 0.297 4.96 4 5.0 0.2
117 3 5 0 32.177 64.354 0.298 4.95 4 54.4 20.8
118 4 2 2 32.288 64.576 0.299 4.91 4 57.4 22.9
119 5 0 -2 32.508 65.016 0.3 4.84 2 14.5 0.7
120 6 0 0 32.538 65.076 0.301 4.83 2 52.3 9.4
121 1 2 3 32.539 65.078 0.301 4.83 4 30.0 6.1
122 2 1 3 32.829 65.657 0.303 4.74 4 80.6 43.6
123 5 3 -1 32.839 65.678 0.303 4.73 4 24.3 4.0
124 2 2 -3 32.954 65.907 0.304 4.7 4 23.8 3.8
125 4 3 -2 32.988 65.977 0.304 4.69 4 30.6 6.2
126 5 1 -2 33.04 66.08 0.305 4.67 4 69.0 31.6
127 6 1 0 33.07 66.139 0.305 4.66 4 31.6 6.6
128 4 4 1 33.112 66.224 0.305 4.65 4 6.0 0.2
129 3 4 -2 33.413 66.827 0.308 4.56 4 51.9 17.4
130 0 6 0 33.475 66.949 0.308 4.54 2 23.0 1.7
131 3 5 -1 33.498 66.996 0.309 4.54 4 18.2 2.1
132 3 1 -3 33.515 67.03 0.309 4.53 4 29.2 5.5
133 1 6 0 33.973 67.946 0.312 4.41 4 20.8 2.7
134 6 1 -1 34.013 68.026 0.313 4.4 4 33.8 7.1
135 5 3 1 34.052 68.104 0.313 4.38 4 39.4 9.7
136 3 5 1 34.221 68.442 0.314 4.34 4 36.3 8.1
137 0 3 3 34.307 68.615 0.315 4.32 4 11.1 0.8
138 0 5 2 34.367 68.735 0.316 4.3 4 33.3 6.8
139 2 2 3 34.404 68.808 0.316 4.29 4 24.5 3.6
140 1 3 -3 34.442 68.885 0.316 4.28 4 77.3 36.3
141 5 2 -2 34.611 69.221 0.318 4.24 4 29.5 5.2
142 1 5 -2 34.622 69.243 0.318 4.24 4 37.9 8.6
143 6 2 0 34.64 69.279 0.318 4.23 4 44.1 11.7
144 3 4 2 34.854 69.709 0.319 4.18 4 23.3 3.2
145 4 3 2 34.915 69.83 0.32 4.17 4 37.3 8.2
146 5 0 2 34.925 69.849 0.32 4.16 2 104.9 32.4
147 3 2 -3 35.076 70.151 0.321 4.13 4 48.9 14.0
148 1 5 2 35.097 70.195 0.321 4.12 4 73.4 31.5
149 0 6 1 35.127 70.254 0.322 4.11 4 44.8 11.7
150 1 3 3 35.156 70.313 0.322 4.11 4 46.4 12.6
151 5 4 0 35.433 70.866 0.324 4.04 4 58.2 19.4
152 5 1 2 35.439 70.878 0.324 4.04 4 1.7 0.0
153 6 1 1 35.443 70.885 0.324 4.04 4 43.2 10.7
154 2 6 0 35.449 70.898 0.324 4.04 4 68.6 26.9
155 1 6 -1 35.497 70.994 0.325 4.03 4 34.4 6.8
156 2 3 -3 35.556 71.113 0.325 4.02 4 11.5 0.8
157 6 2 -1 35.563 71.127 0.325 4.01 4 28.5 4.6
158 4 5 0 35.659 71.318 0.326 3.99 4 69.1 27.0
159 3 1 3 35.664 71.328 0.326 3.99 4 16.2 1.5
160 1 6 1 35.732 71.465 0.326 3.98 4 56.2 17.8
161 2 5 -2 35.851 71.701 0.327 3.95 4 60.2 20.3
162 5 4 -1 36.465 72.929 0.332 3.82 4 22.2 2.7
163 4 1 -3 36.588 73.176 0.333 3.8 4 21.1 2.4
164 4 4 -2 36.607 73.214 0.333 3.8 4 1.4 0.0
165 2 5 2 36.786 73.571 0.335 3.76 4 59.4 18.8
166 4 5 -1 36.804 73.609 0.335 3.76 4 72.3 27.8
167 2 6 -1 36.83 73.659 0.335 3.75 4 2.9 0.0
168 2 3 3 36.96 73.92 0.336 3.73 4 9.9 0.5
169 5 2 2 36.963 73.926 0.336 3.73 4 19.6 2.0
170 6 2 1 36.967 73.933 0.336 3.73 4 4.0 0.1
171 5 3 -2 37.16 74.321 0.338 3.69 4 30.2 4.8
172 3 2 3 37.184 74.368 0.338 3.69 4 26.5 3.7
173 6 3 0 37.189 74.377 0.338 3.68 4 39.9 8.3
174 2 6 1 37.293 74.587 0.339 3.67 4 24.1 3.0
175 3 3 -3 37.612 75.224 0.341 3.61 4 65.8 22.1
176 5 4 1 37.625 75.249 0.341 3.61 4 23.5 2.8
177 6 0 -2 37.662 75.323 0.342 3.6 2 107.0 29.2
178 4 5 1 37.73 75.461 0.342 3.59 4 28.9 4.2
179 3 6 0 37.853 75.706 0.343 3.57 4 6.2 0.2
180 0 4 3 37.87 75.74 0.343 3.57 4 9.0 0.4
181 1 4 -3 38.0 75.999 0.344 3.54 4 39.5 7.8
182 3 5 -2 38.015 76.031 0.344 3.54 4 64.1 20.6
183 6 3 -1 38.087 76.174 0.345 3.53 4 66.0 21.8
184 4 2 -3 38.094 76.189 0.345 3.53 4 61.7 19.0
185 6 1 -2 38.161 76.322 0.345 3.52 4 39.0 7.6
186 4 4 2 38.454 76.909 0.348 3.47 4 50.3 12.5
187 1 4 3 38.687 77.375 0.349 3.44 4 13.2 0.8
188 7 0 0 38.866 77.732 0.351 3.41 2 67.3 11.0
189 2 4 -3 39.074 78.147 0.352 3.38 4 24.0 2.8
190 3 6 -1 39.089 78.177 0.352 3.38 4 12.6 0.8
191 4 1 3 39.349 78.698 0.354 3.34 4 14.8 1.0
192 7 1 0 39.361 78.721 0.355 3.34 4 49.3 11.5
193 3 5 2 39.387 78.774 0.355 3.34 4 23.9 2.7
194 5 3 2 39.454 78.909 0.355 3.33 4 18.5 1.6
195 6 3 1 39.458 78.916 0.355 3.33 4 7.7 0.3
196 6 2 -2 39.647 79.295 0.357 3.3 4 21.7 2.2
197 3 3 3 39.671 79.342 0.357 3.3 4 57.3 15.4
198 3 6 1 39.771 79.542 0.358 3.28 4 20.6 2.0
199 0 6 2 39.909 79.819 0.359 3.27 4 26.3 3.2
200 5 5 0 39.941 79.883 0.359 3.26 4 66.8 20.6
201 7 1 -1 40.131 80.262 0.36 3.24 4 24.4 2.7
202 1 6 -2 40.15 80.3 0.36 3.24 4 54.8 13.8
203 6 0 2 40.399 80.798 0.362 3.21 2 101.3 23.3
204 2 4 3 40.435 80.87 0.363 3.2 4 6.9 0.2
205 5 1 -3 40.499 80.999 0.363 3.19 4 29.3 3.9
206 1 7 0 40.52 81.04 0.363 3.19 4 15.7 1.1
207 4 3 -3 40.564 81.129 0.364 3.19 4 6.1 0.2
208 1 6 2 40.602 81.205 0.364 3.18 4 19.1 1.6
209 5 4 -2 40.63 81.261 0.364 3.18 4 28.3 3.6
210 6 4 0 40.658 81.316 0.364 3.18 4 17.5 1.4
211 4 2 3 40.824 81.647 0.365 3.16 4 64.1 18.4
212 7 2 0 40.835 81.67 0.366 3.16 4 19.4 1.7
213 6 1 2 40.889 81.778 0.366 3.15 4 7.2 0.2
214 5 5 -1 40.934 81.869 0.366 3.15 4 24.3 2.6
215 0 0 4 40.95 81.901 0.366 3.14 2 24.6 1.3
216 1 0 -4 40.965 81.93 0.366 3.14 2 123.5 34.0
217 3 4 -3 41.071 82.142 0.367 3.13 4 8.4 0.3
218 4 5 -2 41.072 82.144 0.367 3.13 4 21.3 2.0
219 4 6 0 41.138 82.276 0.368 3.12 4 10.8 0.5
220 2 6 -2 41.321 82.643 0.369 3.1 4 32.7 4.7
221 0 1 4 41.439 82.878 0.37 3.09 4 43.4 8.2
222 1 1 -4 41.453 82.906 0.37 3.09 4 39.1 6.7
223 6 4 -1 41.535 83.07 0.371 3.08 4 15.9 1.1
224 7 2 -1 41.599 83.198 0.371 3.08 4 10.3 0.5
225 0 7 1 41.608 83.216 0.371 3.08 4 19.3 1.6
226 7 1 1 41.709 83.418 0.372 3.07 4 9.1 0.4
227 1 0 4 41.864 83.728 0.373 3.05 2 15.2 0.5
228 2 0 -4 41.907 83.814 0.373 3.05 2 34.4 2.6
229 2 7 0 41.913 83.827 0.373 3.05 4 9.3 0.4
230 1 7 -1 41.959 83.918 0.374 3.04 4 78.6 26.7
231 5 2 -3 41.965 83.929 0.374 3.04 4 48.0 9.9
232 5 5 1 42.058 84.117 0.374 3.03 4 17.9 1.4
233 6 3 -2 42.094 84.189 0.375 3.03 4 15.5 1.0
234 1 7 1 42.183 84.367 0.375 3.02 4 19.8 1.7
235 2 6 2 42.22 84.439 0.376 3.02 4 11.9 0.6
236 4 6 -1 42.238 84.475 0.376 3.02 4 16.1 1.1
237 0 5 3 42.297 84.594 0.376 3.01 4 10.4 0.5
238 1 1 4 42.351 84.702 0.377 3.01 4 58.3 14.5
239 6 2 2 42.352 84.704 0.377 3.01 4 7.5 0.2
240 2 1 -4 42.394 84.788 0.377 3.0 4 6.1 0.2
241 1 5 -3 42.423 84.847 0.377 3.0 4 18.1 1.4
242 4 5 2 42.867 85.734 0.38 2.96 4 12.9 0.7
243 5 4 2 42.876 85.752 0.38 2.96 4 2.2 0.0
244 6 4 1 42.88 85.76 0.38 2.96 4 32.1 4.3
245 0 2 4 42.899 85.798 0.381 2.96 4 16.2 1.1
246 1 2 -4 42.913 85.826 0.381 2.96 4 50.7 10.8
247 3 4 3 43.09 86.179 0.382 2.95 4 16.8 1.2
248 1 5 3 43.095 86.189 0.382 2.95 4 3.8 0.1
249 4 6 1 43.133 86.266 0.382 2.94 4 15.2 1.0
250 7 2 1 43.167 86.335 0.382 2.94 4 32.1 4.3
251 2 7 -1 43.233 86.467 0.383 2.94 4 36.6 5.6
252 4 3 3 43.258 86.516 0.383 2.93 4 3.4 0.0
253 7 3 0 43.269 86.539 0.383 2.93 4 36.9 5.7
254 3 6 -2 43.41 86.819 0.384 2.92 4 40.5 6.8
255 2 5 -3 43.473 86.945 0.385 2.92 4 3.7 0.1
256 7 0 -2 43.503 87.007 0.385 2.92 2 75.2 11.7
257 2 7 1 43.68 87.36 0.386 2.91 4 46.3 8.8
258 2 0 4 43.697 87.395 0.386 2.9 2 26.6 1.5
259 3 0 -4 43.769 87.537 0.387 2.9 2 9.8 0.2
260 1 2 4 43.807 87.614 0.387 2.9 4 3.9 0.1
261 2 2 -4 43.85 87.699 0.387 2.89 4 16.0 1.1
262 5 1 3 43.864 87.728 0.387 2.89 4 48.8 9.8
263 4 4 -3 43.971 87.943 0.388 2.89 4 2.4 0.0
264 7 1 -2 43.988 87.976 0.388 2.89 4 19.6 1.6
265 7 3 -1 44.028 88.055 0.389 2.88 4 15.2 0.9
266 2 1 4 44.182 88.364 0.39 2.87 4 15.4 1.0
267 3 7 0 44.221 88.443 0.39 2.87 4 27.6 3.1
268 3 1 -4 44.253 88.506 0.39 2.87 4 5.5 0.1
269 5 3 -3 44.391 88.783 0.391 2.86 4 23.8 2.3
270 3 6 2 44.749 89.498 0.394 2.84 4 50.3 10.2
271 6 3 2 44.777 89.553 0.394 2.84 4 7.8 0.2
272 2 5 3 44.812 89.624 0.394 2.84 4 20.4 1.7
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 1 0 0 5.143 10.286 9.97801 1385.0 100.0 100.0 5.6
2 1 1 0 7.377 14.754 6.96618 658.5 47.5 47.4 5.6
3 2 0 0 10.328 20.656 4.98901 333.3 24.1 23.9 5.6
4 0 2 0 10.594 21.189 4.865 208.3 15.0 14.9 5.6
5 0 1 1 10.829 21.658 4.76086 111.4 8.0 8.0 5.6
6 2 1 0 11.624 23.247 4.43944 181.0 13.1 13.0 5.6
7 1 1 -1 11.738 23.476 4.39672 52.3 3.8 3.7 5.6
8 1 2 0 11.803 23.606 4.37291 111.0 8.0 7.9 5.6
9 1 1 1 12.286 24.572 4.20343 530.7 38.3 38.0 5.6
10 0 2 1 14.257 28.514 3.63199 19.8 1.4 1.4 5.6
11 2 2 0 14.88 29.761 3.48309 16.0 1.2 1.1 5.6
12 1 2 -1 14.972 29.943 3.46234 192.2 13.9 13.7 5.6
13 1 2 1 15.413 30.825 3.36556 65.5 4.7 4.7 5.6
14 1 3 0 16.857 33.714 3.08448 46.1 3.3 3.3 5.7
15 2 2 -1 17.347 34.694 2.99992 176.2 12.7 12.5 5.7
16 2 2 1 18.116 36.233 2.87657 379.2 27.4 26.9 5.7
17 3 1 -1 18.604 37.209 2.80368 409.6 29.6 29.0 5.7
18 0 3 1 18.711 37.421 2.78833 102.3 7.4 7.2 5.7
19 3 2 0 19.012 38.024 2.74568 55.0 4.0 3.9 5.7
20 0 0 2 19.129 38.259 2.72949 47.5 3.4 3.4 5.7
21 2 3 0 19.204 38.409 2.71923 138.2 10.0 9.8 5.7
22 1 3 -1 19.277 38.555 2.70933 40.2 2.9 2.8 5.7
23 1 3 1 19.633 39.265 2.66219 38.7 2.8 2.7 5.7
24 3 1 1 19.685 39.369 2.65544 19.3 1.4 1.4 5.7
25 0 1 2 19.898 39.797 2.62804 31.7 2.3 2.2 5.7
26 1 0 2 20.208 40.416 2.58944 49.2 3.6 3.5 5.7
27 1 1 -2 20.266 40.533 2.58228 145.6 10.5 10.3 5.7
28 2 3 -1 21.232 42.465 2.46985 24.2 1.7 1.7 5.7
29 2 0 -2 21.283 42.565 2.4643 37.1 2.7 2.6 5.7
30 3 2 1 21.875 43.749 2.40074 127.3 9.2 9.0 5.7
31 2 1 -2 21.989 43.978 2.38887 14.3 1.0 1.0 5.7
32 1 4 0 22.24 44.479 2.36329 37.2 2.7 2.6 5.7
33 1 2 -2 22.41 44.819 2.34626 31.7 2.3 2.2 5.7
34 2 1 2 23.246 46.492 2.2663 17.9 1.3 1.3 5.7
35 0 4 1 23.739 47.477 2.2219 113.1 8.2 7.9 5.7
36 3 0 -2 24.2 48.399 2.18206 14.6 1.1 1.0 5.7
37 3 3 -1 24.303 48.606 2.17331 24.3 1.8 1.7 5.7
38 4 1 1 24.476 48.953 2.15887 40.2 2.9 2.8 5.7
39 2 2 2 25.188 50.375 2.10172 150.3 10.9 10.5 5.8
40 0 3 2 25.36 50.72 2.08837 24.7 1.8 1.7 5.8
41 1 3 -2 25.665 51.331 2.06518 20.2 1.5 1.4 5.8
42 1 3 2 26.232 52.465 2.0236 16.5 1.2 1.2 5.8
43 4 2 1 26.35 52.701 2.01518 97.3 7.0 6.8 5.8
44 3 2 -2 26.696 53.392 1.99097 93.4 6.7 6.5 5.8
45 3 4 0 27.101 54.202 1.96343 81.7 5.9 5.7 5.8
46 5 1 0 27.229 54.458 1.95491 17.7 1.3 1.2 5.8
47 4 3 -1 28.227 56.453 1.8912 50.7 3.7 3.5 5.8
48 5 1 -1 28.417 56.833 1.8796 25.2 1.8 1.7 5.8
49 5 2 0 28.977 57.954 1.84631 14.4 1.0 1.0 5.8
50 0 5 1 29.207 58.415 1.83302 21.4 1.5 1.5 5.8
51 0 4 2 29.508 59.016 1.81599 30.2 2.2 2.1 5.8
52 5 2 -1 30.12 60.24 1.78247 19.7 1.4 1.4 5.8
53 2 1 -3 31.341 62.682 1.71968 41.2 3.0 2.8 5.8
54 2 5 1 31.574 63.148 1.7083 25.0 1.8 1.7 5.9
55 2 4 2 32.109 64.219 1.68278 54.1 3.9 3.7 5.9
56 3 5 0 32.177 64.354 1.67963 20.8 1.5 1.4 5.9
57 4 2 2 32.288 64.576 1.67447 22.9 1.7 1.6 5.9
58 6 0 0 32.538 65.076 1.663 15.5 1.1 1.1 5.9
59 2 1 3 32.829 65.657 1.64991 47.6 3.4 3.2 5.9
60 5 1 -2 33.04 66.08 1.64054 31.6 2.3 2.2 5.9
61 3 4 -2 33.413 66.827 1.6243 17.4 1.3 1.2 5.9
62 1 3 -3 34.442 68.885 1.5815 36.3 2.6 2.5 5.9
63 6 2 0 34.64 69.279 1.57361 25.5 1.8 1.7 5.9
64 5 0 2 34.925 69.849 1.56238 40.7 2.9 2.8 5.9
65 1 5 2 35.097 70.195 1.55567 45.4 3.3 3.1 5.9
66 1 3 3 35.156 70.313 1.55339 24.3 1.8 1.6 5.9
67 2 6 0 35.449 70.898 1.54224 57.1 4.1 3.9 5.9
68 4 5 0 35.659 71.318 1.53434 28.5 2.1 1.9 5.9
69 1 6 1 35.732 71.465 1.53161 17.8 1.3 1.2 5.9
70 2 5 -2 35.851 71.701 1.52723 20.3 1.5 1.4 5.9
71 4 5 -1 36.804 73.609 1.49304 46.6 3.4 3.1 6.0
72 6 3 0 37.189 74.377 1.47981 16.8 1.2 1.1 6.0
73 3 3 -3 37.612 75.224 1.46557 24.9 1.8 1.7 6.0
74 6 0 -2 37.662 75.323 1.46393 29.2 2.1 2.0 6.0
75 3 5 -2 38.015 76.031 1.45234 28.5 2.1 1.9 6.0
76 6 3 -1 38.087 76.174 1.45002 40.8 2.9 2.7 6.0
77 7 1 0 39.361 78.721 1.41038 15.3 1.1 1.0 6.0
78 3 3 3 39.671 79.342 1.40114 17.6 1.3 1.2 6.0
79 5 5 0 39.941 79.883 1.39324 20.6 1.5 1.4 6.0
80 1 6 -2 40.15 80.3 1.3872 16.5 1.2 1.1 6.0
81 6 0 2 40.399 80.798 1.38011 23.3 1.7 1.5 6.1
82 4 2 3 40.824 81.647 1.36824 20.1 1.4 1.3 6.1
83 1 0 -4 40.965 81.93 1.36435 34.0 2.5 2.2 6.1
84 0 1 4 41.439 82.878 1.35151 14.9 1.1 1.0 6.1
85 1 7 -1 41.959 83.918 1.33781 36.6 2.6 2.4 6.1
86 1 1 4 42.351 84.702 1.32774 14.8 1.1 1.0 6.1
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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