Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
ROSENHAHNITE
1
Ca(3)Si(3)O(8)(OH)(2)
Triclinic P 1(-) Z = 2
P1(-)
23 .11 .1988
Ref.Str.:
Che'ng Wan, Subrata Chose, G.V. Gibbs (1977)
* Amer. Mineral., 62, 503-512
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.955 alpha = 108.64
b = 9.484 beta = 94.84
c = 6.812 gamma = 95.89
Unit cell volume (cub. angs.) = 420.23
Molar volume ( cub.cm/mol.) = 126.56
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2799 0.345 0.184 0.67 Ca = 1.00
2 0.096 0.6801 0.2429 0.64 Ca = 1.00
3 0.8465 0.0086 0.267 0.7 Ca = 1.00
4 0.3041 0.0488 0.2772 0.49 Si = 1.00
5 0.6243 0.6615 0.329 0.48 Si = 1.00
6 0.802 0.3761 0.2703 0.51 Si = 1.00
7 0.1928 0.0874 0.0902 0.83 O = 1.00
8 0.5003 0.9696 0.2131 0.99 O = 1.00
9 0.1594 0.948 0.3668 0.75 O = 1.00
10 0.3938 0.2132 0.4471 0.8 O = 1.00
11 0.7694 0.7254 0.1969 0.68 O = 1.00
12 0.4085 0.5931 0.2071 0.67 O = 1.00
13 0.7211 0.533 0.4128 0.71 O = 1.00
14 0.6082 0.295 0.0911 0.82 O = 1.00
15 0.856 0.2716 0.4015 0.79 O = 1.00
16 0.9748 0.4193 0.1475 0.73 O = 1.00
17 0.524 0.101 0.878 3.0 H = 1.00
18 0.602 0.342 0.98 0.8 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2799 0.345 0.184
2 2 0.096 0.6801 0.2429
3 3 0.8465 0.0086 0.267
4 4 0.3041 0.0488 0.2772
5 5 0.6243 0.6615 0.329
6 6 0.802 0.3761 0.2703
7 7 0.1928 0.0874 0.0902
8 8 0.5003 0.9696 0.2131
9 9 0.1594 0.948 0.3668
10 10 0.3938 0.2132 0.4471
11 11 0.7694 0.7254 0.1969
12 12 0.4085 0.5931 0.2071
13 13 0.7211 0.533 0.4128
14 14 0.6082 0.295 0.0911
15 15 0.856 0.2716 0.4015
16 16 0.9748 0.4193 0.1475
17 17 0.524 0.101 0.878
18 18 0.602 0.342 0.98
19 1 0.7201 0.655 0.816
20 2 0.904 0.3199 0.7571
21 3 0.1535 0.9914 0.733
22 4 0.6959 0.9512 0.7228
23 5 0.3757 0.3385 0.671
24 6 0.198 0.6239 0.7297
25 7 0.8072 0.9126 0.9098
26 8 0.4997 0.0304 0.7869
27 9 0.8406 0.052 0.6332
28 10 0.6062 0.7868 0.5529
29 11 0.2306 0.2746 0.8031
30 12 0.5915 0.4069 0.7929
31 13 0.2789 0.467 0.5872
32 14 0.3918 0.705 0.9089
33 15 0.144 0.7284 0.5985
34 16 0.0252 0.5807 0.8525
35 17 0.476 0.899 0.122
36 18 0.398 0.658 0.02
X-ray density (g/cm cub.) = 2.9
MU (1/cm) = 208.776 Mass attenuation coefficient (cm**2/g) = 72.102
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 7
2.3191 7
2.6071 10
2.3807 12
2.4724 14
2.322 16
2.448 11
2.6181 13
2 Ca 2.88 6
2.3872 9
2.3682 11
2.4069 12
2.3881 16
2.3051 15
2.5066 16
3 Ca 2.88 6
2.3769 8
2.4052 9
2.5631 11
2.3582 15
2.2904 7
2.3993 9
4 Si 2.1 4
1.5957 7
1.6484 8
1.6057 9
1.6388 10
5 Si 2.1 4
1.6036 11
1.6152 12
1.6771 13
1.6305 10
6 Si 2.1 4
1.6773 13
1.6758 14
1.584 15
1.612 16
7 O 3.264 6
2.7035 8
2.6373 9
2.5531 10
2.9462 7
3.0633 8
3.0425 11
8 O 3.264 7
2.7035 7
2.6863 9
2.5736 10
3.1048 11
3.0633 7
3.1353 8
2.6803 14
9 O 3.264 6
2.6373 7
2.6863 8
2.7224 10
3.1443 11
3.0275 9
2.9874 15
10 O 3.264 8
2.5531 7
2.5736 8
2.7224 9
3.2065 14
3.2634 15
2.6844 11
2.6425 12
2.5295 13
11 O 3.264 8
3.1048 8
3.1443 9
2.7052 12
2.6979 13
3.0425 7
2.6844 10
3.093 14
3.1144 16
12 O 3.264 7
2.7052 11
2.6956 13
3.1795 14
3.2133 16
2.6425 10
3.2529 12
2.5748 14
13 O 3.264 7
2.6979 11
2.6956 12
2.588 14
2.7203 15
2.688 16
2.5295 10
3.2312 15
14 O 3.264 8
3.2065 10
3.1795 12
2.588 13
2.6933 15
2.6394 16
2.6803 8
3.093 11
2.5748 12
15 O 3.264 6
3.2634 10
2.7203 13
2.6933 14
2.6817 16
2.9874 9
3.2312 13
16 O 3.264 6
3.2133 12
2.688 13
2.6394 14
2.6817 15
3.1144 11
2.9119 16
17 H 1.632 1
0.7453 8
18 H 1.632 2
0.9937 14
1.5823 12
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 0 1 0 4.964 9.928 0.056 264.11 2 10.7 34.0
2 1 0 0 6.443 12.885 0.073 155.88 2 8.0 11.4
3 0 0 1 6.908 13.815 0.078 135.31 2 7.1 7.7
4 0 -1 1 7.049 14.098 0.08 129.85 2 4.8 3.4
5 -1 1 0 7.583 15.166 0.086 111.9 2 20.8 55.0
6 1 1 0 8.674 17.348 0.098 85.0 2 13.6 17.7
7 -1 0 1 8.856 17.712 0.1 81.45 2 0.7 0.0
8 -1 -1 1 9.45 18.901 0.107 71.26 2 6.4 3.3
9 1 -1 1 9.692 19.383 0.109 67.65 2 20.9 33.4
10 0 1 1 9.779 19.557 0.11 66.41 2 10.7 8.6
11 0 2 0 9.966 19.932 0.112 63.86 2 13.7 13.6
12 1 0 1 10.043 20.086 0.113 62.85 2 0.5 0.0
13 0 -2 1 10.079 20.159 0.114 62.38 2 5.8 2.3
14 -1 1 1 10.847 21.695 0.122 53.57 2 14.5 12.8
15 -1 2 0 11.122 22.245 0.125 50.85 2 25.8 38.5
16 1 -2 1 11.718 23.435 0.132 45.61 2 1.3 0.1
17 -1 -2 1 12.274 24.549 0.138 41.38 2 21.0 20.7
18 1 1 1 12.583 25.166 0.141 39.28 2 21.5 20.5
19 1 2 0 12.639 25.277 0.142 38.91 2 6.5 1.9
20 2 0 0 12.969 25.938 0.146 36.85 2 69.0 198.7
21 0 -1 2 13.124 26.249 0.147 35.94 2 18.4 13.8
22 -2 1 0 13.249 26.497 0.149 35.23 2 78.3 244.6
23 0 0 2 13.918 27.837 0.156 31.73 2 140.9 713.0
24 -2 0 1 13.95 27.9 0.156 31.58 2 13.4 6.4
25 0 2 1 13.961 27.922 0.157 31.53 2 12.5 5.6
26 -1 -1 2 14.191 28.383 0.159 30.44 2 41.9 60.4
27 0 -2 2 14.207 28.415 0.159 30.37 2 65.0 145.2
28 0 -3 1 14.32 28.64 0.161 29.87 2 47.4 76.1
29 -1 2 1 14.431 28.863 0.162 29.38 2 16.2 8.8
30 2 1 0 14.558 29.116 0.163 28.83 2 67.5 149.0
31 -1 0 2 14.624 29.247 0.164 28.56 2 17.7 10.2
32 -2 -1 1 14.659 29.318 0.164 28.41 2 121.5 474.6
33 2 -1 1 14.979 29.958 0.168 27.13 2 26.2 21.0
34 -2 1 1 15.021 30.042 0.168 26.97 2 45.1 62.0
35 0 3 0 15.046 30.093 0.169 26.87 2 157.6 755.8
36 1 -1 2 15.138 30.276 0.17 26.52 2 26.8 21.5
37 1 -3 1 15.243 30.487 0.171 26.13 2 23.4 16.2
38 -2 2 0 15.303 30.606 0.171 25.91 2 27.4 22.1
39 -1 -2 2 15.503 31.007 0.174 25.2 2 53.3 80.9
40 2 0 1 15.514 31.028 0.174 25.16 2 33.8 32.5
41 -1 3 0 15.563 31.127 0.174 24.99 2 23.9 16.2
42 1 -2 2 15.808 31.615 0.177 24.16 2 35.0 33.4
43 2 -2 1 16.115 32.23 0.18 23.18 2 94.6 234.7
44 1 0 2 16.128 32.255 0.18 23.14 2 65.6 112.6
45 -1 -3 1 16.261 32.522 0.182 22.73 2 14.2 5.2
46 0 1 2 16.338 32.677 0.183 22.5 2 24.4 15.1
47 1 2 1 16.375 32.75 0.183 22.39 2 3.7 0.3
48 -1 1 2 16.676 33.353 0.186 21.52 2 17.7 7.7
49 0 -3 2 16.836 33.672 0.188 21.08 2 91.8 201.0
50 -2 -2 1 16.945 33.89 0.189 20.79 2 3.1 0.2
51 1 3 0 17.254 34.509 0.193 19.98 2 7.9 1.4
52 2 2 0 17.555 35.111 0.196 19.24 2 46.7 47.4
53 -2 2 1 17.577 35.154 0.196 19.19 2 46.0 46.0
54 2 1 1 17.583 35.165 0.196 19.18 2 13.8 4.1
55 -2 -1 2 17.838 35.675 0.199 18.58 2 21.0 9.3
56 -2 0 2 17.933 35.865 0.2 18.37 2 33.4 23.2
57 1 -3 2 17.971 35.942 0.2 18.28 2 8.5 1.5
58 -1 -3 2 18.22 36.441 0.203 17.74 2 23.0 10.6
59 1 1 2 18.54 37.08 0.206 17.07 2 51.5 51.3
60 -2 3 0 18.603 37.206 0.207 16.95 2 43.1 35.6
61 2 -3 1 18.65 37.299 0.208 16.85 2 42.8 35.0
62 0 3 1 18.676 37.352 0.208 16.8 2 15.4 4.5
63 -1 3 1 18.793 37.586 0.209 16.57 2 39.7 29.6
64 0 -4 1 19.065 38.131 0.212 16.05 2 35.8 23.3
65 -2 -2 2 19.171 38.342 0.213 15.86 2 10.2 1.9
66 2 -1 2 19.371 38.742 0.215 15.5 2 12.6 2.8
67 -2 1 2 19.438 38.876 0.216 15.38 2 74.6 96.8
68 1 -4 1 19.551 39.101 0.217 15.18 2 20.2 7.0
69 -3 1 0 19.626 39.252 0.218 15.05 2 109.5 204.6
70 3 0 0 19.672 39.343 0.219 14.98 2 22.9 8.9
71 2 -2 2 19.675 39.351 0.219 14.97 2 22.5 8.6
72 0 2 2 19.858 39.716 0.22 14.67 2 1.6 0.0
73 -1 2 2 19.907 39.814 0.221 14.59 2 14.2 3.3
74 0 -1 3 20.001 40.002 0.222 14.43 2 72.9 86.8
75 -3 0 1 20.066 40.132 0.223 14.33 2 7.4 0.9
76 0 -2 3 20.159 40.319 0.224 14.18 2 11.2 2.0
77 0 4 0 20.251 40.502 0.225 14.04 2 3.4 0.2
78 -2 -3 1 20.34 40.681 0.226 13.9 2 41.7 27.3
79 2 0 2 20.413 40.825 0.226 13.79 2 32.3 16.3
80 -1 4 0 20.421 40.842 0.226 13.78 2 20.1 6.3
81 -1 -1 3 20.459 40.919 0.227 13.72 2 87.4 118.7
82 0 -4 2 20.489 40.978 0.227 13.68 2 37.0 21.3
83 -3 1 1 20.627 41.254 0.229 13.48 2 71.8 78.6
84 2 2 1 20.786 41.573 0.23 13.25 2 43.5 28.5
85 -3 -1 1 20.818 41.636 0.231 13.2 2 6.2 0.6
86 1 3 1 20.833 41.666 0.231 13.18 2 52.8 41.6
87 -1 -4 1 20.843 41.685 0.231 13.17 2 91.4 124.5
88 -1 -2 3 20.845 41.691 0.231 13.16 2 8.0 0.9
89 -3 2 0 20.902 41.803 0.232 13.08 2 10.6 1.7
90 3 1 0 21.032 42.065 0.233 12.9 2 1.5 0.0
91 0 0 3 21.15 42.3 0.234 12.74 2 13.5 2.6
92 -2 3 1 21.151 42.303 0.234 12.74 2 19.9 5.7
93 3 -1 1 21.173 42.345 0.234 12.71 2 9.8 1.4
94 1 -4 2 21.233 42.466 0.235 12.63 2 37.0 19.6
95 2 -3 2 21.277 42.554 0.236 12.57 2 45.8 29.9
96 -1 0 3 21.364 42.728 0.236 12.46 2 2.0 0.1
97 2 3 0 21.452 42.904 0.237 12.34 2 25.2 8.9
98 0 -3 3 21.601 43.203 0.239 12.15 2 43.0 25.4
99 1 -2 3 21.649 43.297 0.239 12.09 2 9.6 1.3
100 -2 -3 2 21.709 43.419 0.24 12.02 2 11.1 1.7
101 1 -1 3 21.722 43.445 0.24 12.0 2 27.2 10.1
102 3 0 1 21.795 43.59 0.241 11.91 2 4.0 0.2
103 3 -2 1 21.809 43.618 0.241 11.89 2 42.2 24.0
104 -1 -4 2 21.895 43.79 0.242 11.79 2 35.0 16.3
105 1 2 2 21.974 43.949 0.243 11.69 2 2.8 0.1
106 -2 2 2 22.11 44.22 0.244 11.53 2 47.3 29.2
107 2 -4 1 22.174 44.349 0.245 11.46 2 5.0 0.3
108 1 4 0 22.224 44.449 0.246 11.4 2 7.2 0.7
109 -3 2 1 22.42 44.841 0.248 11.18 2 20.0 5.1
110 -1 -3 3 22.468 44.936 0.248 11.12 2 11.3 1.6
111 2 1 2 22.646 45.292 0.25 10.93 2 46.9 27.2
112 -2 4 0 22.694 45.388 0.25 10.87 2 45.3 25.3
113 -3 -2 1 22.777 45.553 0.251 10.78 2 23.7 6.8
114 1 -3 3 22.802 45.604 0.252 10.76 2 2.5 0.1
115 -3 0 2 22.87 45.741 0.252 10.69 2 7.5 0.7
116 -2 -1 3 22.991 45.981 0.254 10.56 2 57.6 39.6
117 -3 -1 2 23.006 46.012 0.254 10.54 2 16.2 3.1
118 1 0 3 23.014 46.027 0.254 10.54 2 7.9 0.8
119 -3 3 0 23.321 46.642 0.257 10.22 2 36.6 15.5
120 -1 1 3 23.438 46.876 0.258 10.11 2 19.8 4.5
121 0 1 3 23.449 46.898 0.258 10.1 2 7.0 0.6
122 3 2 0 23.521 47.041 0.259 10.03 2 58.6 38.9
123 -2 -2 3 23.552 47.104 0.259 10.0 2 7.4 0.6
124 3 1 1 23.596 47.192 0.26 9.96 2 42.7 20.5
125 -2 0 3 23.611 47.221 0.26 9.94 2 24.6 6.8
126 -1 4 1 23.611 47.223 0.26 9.94 2 10.6 1.3
127 3 -3 1 23.623 47.246 0.26 9.93 2 39.0 17.1
128 0 4 1 23.722 47.445 0.261 9.84 2 18.3 3.7
129 -3 1 2 23.914 47.829 0.263 9.66 2 29.8 9.7
130 -1 3 2 23.928 47.856 0.263 9.64 2 7.8 0.7
131 2 -4 2 23.965 47.93 0.264 9.61 2 16.5 3.0
132 0 3 2 24.091 48.182 0.265 9.5 2 139.3 208.6
133 0 -5 1 24.136 48.271 0.265 9.46 2 6.8 0.5
134 0 -4 3 24.141 48.282 0.265 9.45 2 26.4 7.5
135 -3 -2 2 24.306 48.611 0.267 9.31 2 17.5 3.2
136 1 -5 1 24.336 48.672 0.267 9.28 2 43.6 20.0
137 -2 -4 1 24.478 48.955 0.269 9.16 2 71.2 52.5
138 2 3 1 24.775 49.55 0.272 8.91 2 33.1 11.0
139 0 -5 2 24.814 49.628 0.272 8.88 2 49.3 24.5
140 3 -1 2 24.881 49.762 0.273 8.83 2 64.1 41.0
141 3 -2 2 24.932 49.864 0.274 8.78 2 40.2 16.1
142 2 -2 3 25.0 50.0 0.274 8.73 2 111.9 123.9
143 1 -4 3 25.049 50.098 0.275 8.69 2 23.8 5.6
144 -1 -4 3 25.138 50.276 0.276 8.62 2 41.3 16.7
145 -2 -4 2 25.162 50.325 0.276 8.6 2 56.1 30.6
146 -2 -3 3 25.235 50.469 0.277 8.55 2 76.0 55.9
147 -3 3 1 25.238 50.477 0.277 8.54 2 2.8 0.1
148 1 -5 2 25.26 50.52 0.277 8.53 2 29.4 8.3
149 2 -1 3 25.264 50.529 0.277 8.52 2 35.7 12.3
150 -2 1 3 25.346 50.692 0.278 8.46 2 24.7 5.8
151 1 1 3 25.377 50.754 0.278 8.44 2 0.2 0.0
152 -2 4 1 25.414 50.829 0.279 8.41 2 51.2 25.0
153 -1 5 0 25.583 51.166 0.28 8.28 2 5.1 0.2
154 0 5 0 25.637 51.274 0.281 8.24 2 1.8 0.0
155 -2 3 2 25.664 51.328 0.281 8.22 2 52.6 25.7
156 -3 -3 1 25.726 51.453 0.282 8.18 2 1.8 0.0
157 1 4 1 25.729 51.458 0.282 8.18 2 23.3 5.0
158 -1 -5 1 25.824 51.649 0.283 8.11 2 6.0 0.3
159 2 2 2 25.83 51.66 0.283 8.1 2 35.6 11.7
160 2 -3 3 25.845 51.689 0.283 8.09 2 0.2 0.0
161 3 0 2 25.938 51.875 0.284 8.03 2 35.1 11.2
162 2 4 0 25.951 51.902 0.284 8.02 2 53.7 26.2
163 -3 2 2 26.03 52.06 0.285 7.96 2 43.3 16.9
164 3 -3 2 26.086 52.172 0.285 7.92 2 0.8 0.0
165 1 3 2 26.127 52.253 0.286 7.9 2 69.0 42.6
166 -1 -5 2 26.229 52.458 0.287 7.83 2 23.4 4.9
167 3 2 1 26.392 52.783 0.289 7.72 2 18.1 2.9
168 2 -5 1 26.394 52.788 0.289 7.72 2 112.5 110.7
169 3 -4 1 26.429 52.858 0.289 7.69 2 8.1 0.6
170 -4 1 0 26.442 52.884 0.289 7.68 2 2.5 0.1
171 -1 2 3 26.471 52.943 0.289 7.66 2 46.4 18.7
172 2 0 3 26.614 53.227 0.291 7.57 2 36.3 11.3
173 -3 -3 2 26.641 53.283 0.291 7.55 2 20.9 3.7
174 -3 4 0 26.647 53.294 0.291 7.55 2 73.0 45.5
175 4 0 0 26.669 53.339 0.291 7.54 2 30.3 7.8
176 0 2 3 26.672 53.345 0.291 7.53 2 29.9 7.6
177 -4 0 1 26.744 53.488 0.292 7.49 2 88.6 66.5
178 3 3 0 26.9 53.801 0.294 7.39 2 11.8 1.2
179 -4 1 1 27.008 54.016 0.295 7.32 2 22.7 4.3
180 0 -2 4 27.009 54.018 0.295 7.32 2 41.2 14.0
181 -3 -1 3 27.141 54.283 0.296 7.24 2 7.5 0.5
182 -4 2 0 27.281 54.562 0.298 7.16 2 3.0 0.1
183 -1 -2 4 27.327 54.653 0.298 7.13 2 37.6 11.4
184 -2 5 0 27.339 54.678 0.298 7.12 2 20.5 3.4
185 0 -1 4 27.369 54.739 0.298 7.1 2 8.5 0.6
186 1 5 0 27.494 54.987 0.3 7.03 2 2.8 0.1
187 -1 -1 4 27.498 54.996 0.3 7.03 2 43.5 15.1
188 2 -5 2 27.503 55.006 0.3 7.03 2 6.7 0.4
189 -3 0 3 27.507 55.013 0.3 7.02 2 34.5 9.5
190 -4 -1 1 27.538 55.076 0.3 7.01 2 43.4 14.9
191 0 -5 3 27.554 55.107 0.3 7.0 2 6.5 0.3
192 0 -3 4 27.702 55.403 0.302 6.91 2 71.2 39.7
193 2 -4 3 27.725 55.45 0.302 6.9 2 25.7 5.1
194 -3 -2 3 27.826 55.651 0.303 6.84 2 58.8 26.8
195 -2 -4 3 27.891 55.781 0.304 6.81 2 30.7 7.3
196 4 -1 1 27.922 55.844 0.304 6.79 2 29.5 6.7
197 4 1 0 27.945 55.89 0.304 6.78 2 27.9 6.0
198 3 1 2 28.012 56.025 0.305 6.74 2 54.0 22.3
199 -2 2 3 28.046 56.092 0.305 6.72 2 56.4 24.2
200 -1 -3 4 28.198 56.395 0.307 6.64 2 9.7 0.7
201 1 -5 3 28.2 56.4 0.307 6.64 2 28.0 5.9
202 3 -4 2 28.247 56.494 0.307 6.61 2 44.5 14.8
203 4 -2 1 28.261 56.521 0.307 6.61 2 62.3 29.1
204 -4 2 1 28.311 56.622 0.308 6.58 2 23.1 4.0
205 1 -2 4 28.448 56.896 0.309 6.51 2 7.2 0.4
206 -1 4 2 28.525 57.049 0.31 6.47 2 38.3 10.7
207 4 0 1 28.614 57.227 0.311 6.42 2 34.9 8.8
208 1 2 3 28.623 57.247 0.311 6.42 2 10.8 0.9
209 -1 -5 3 28.647 57.293 0.311 6.41 2 35.3 9.1
210 -1 0 4 28.699 57.399 0.312 6.38 2 11.5 1.0
211 0 0 4 28.756 57.512 0.312 6.35 2 38.0 10.4
212 -1 5 1 28.797 57.595 0.313 6.33 2 29.9 6.4
213 -4 0 2 28.826 57.653 0.313 6.32 2 7.1 0.4
214 0 4 2 28.85 57.7 0.313 6.3 2 6.5 0.3
215 -3 4 1 28.87 57.74 0.313 6.29 2 27.0 5.2
216 -3 1 3 28.894 57.789 0.314 6.28 2 71.7 36.6
217 1 -3 4 28.938 57.875 0.314 6.26 2 47.6 16.0
218 2 1 3 28.942 57.884 0.314 6.26 2 54.8 21.3
219 1 -1 4 28.977 57.953 0.314 6.24 2 39.0 10.8
220 -3 3 2 29.052 58.105 0.315 6.21 2 25.7 4.6
221 0 5 1 29.074 58.148 0.315 6.19 2 15.4 1.7
222 -4 -1 2 29.121 58.242 0.316 6.17 2 4.4 0.1
223 -4 3 0 29.123 58.246 0.316 6.17 2 3.9 0.1
224 -2 -5 1 29.166 58.333 0.316 6.15 2 44.2 13.6
225 -2 -5 2 29.315 58.63 0.318 6.08 2 45.7 14.4
226 -4 -2 1 29.333 58.666 0.318 6.07 2 51.3 18.1
227 -2 -1 4 29.347 58.695 0.318 6.07 2 4.1 0.1
228 2 4 1 29.351 58.701 0.318 6.06 2 54.9 20.7
229 -2 -2 4 29.362 58.724 0.318 6.06 2 66.9 30.7
230 0 -4 4 29.397 58.794 0.319 6.04 2 10.0 0.7
231 -3 -4 1 29.464 58.927 0.319 6.01 2 32.9 7.4
232 1 -6 1 29.51 59.02 0.32 5.99 2 26.5 4.8
233 -3 -3 3 29.511 59.021 0.32 5.99 2 36.6 9.1
234 0 -6 1 29.513 59.026 0.32 5.99 2 36.8 9.2
235 -4 1 2 29.541 59.081 0.32 5.98 2 22.8 3.5
236 4 -3 1 29.606 59.212 0.321 5.95 2 41.5 11.6
237 0 -6 2 29.648 59.297 0.321 5.93 2 58.4 22.9
238 3 -2 3 29.754 59.509 0.322 5.88 2 92.9 57.5
239 2 3 2 29.761 59.522 0.322 5.88 2 29.0 5.6
240 -3 -4 2 29.847 59.694 0.323 5.84 2 4.8 0.2
241 1 -6 2 29.868 59.737 0.323 5.83 2 28.1 5.2
242 -2 4 2 29.897 59.793 0.324 5.82 2 81.1 43.4
243 3 3 1 29.994 59.989 0.325 5.78 2 14.9 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 0 1 0 4.964 9.928 8.90148 34.0 4.2 4.2 5.6
2 1 0 0 6.443 12.885 6.86462 11.4 1.4 1.4 5.6
3 -1 1 0 7.583 15.166 5.83715 55.0 6.7 6.8 5.6
4 1 1 0 8.674 17.348 5.10751 17.7 2.2 2.2 5.6
5 1 -1 1 9.692 19.383 4.5756 33.4 4.1 4.1 5.6
6 0 1 1 9.779 19.557 4.53523 8.6 1.1 1.1 5.6
7 0 2 0 9.966 19.932 4.45074 13.6 1.7 1.7 5.6
8 -1 1 1 10.847 21.695 4.093 12.8 1.6 1.6 5.6
9 -1 2 0 11.122 22.245 3.99303 38.5 4.7 4.7 5.6
10 -1 -2 1 12.274 24.549 3.62325 20.7 2.5 2.5 5.6
11 1 1 1 12.583 25.166 3.53582 20.5 2.5 2.5 5.6
12 2 0 0 12.969 25.938 3.43231 198.7 24.3 24.4 5.6
13 0 -1 2 13.124 26.249 3.3923 13.8 1.7 1.7 5.6
14 -2 1 0 13.249 26.497 3.36108 244.6 29.9 30.0 5.6
15 0 0 2 13.918 27.837 3.20231 713.0 87.2 87.3 5.6
16 -2 0 1 13.95 27.9 3.19515 12.0 1.5 1.5 5.6
17 0 -2 2 14.207 28.415 3.13849 205.6 25.1 25.2 5.6
18 0 -3 1 14.32 28.64 3.11428 76.1 9.3 9.3 5.6
19 -1 2 1 14.431 28.863 3.09078 8.8 1.1 1.1 5.6
20 2 1 0 14.558 29.116 3.06441 149.0 18.2 18.2 5.6
21 -1 0 2 14.624 29.247 3.05102 10.2 1.2 1.2 5.6
22 -2 -1 1 14.659 29.318 3.04376 474.6 58.0 58.1 5.6
23 2 -1 1 14.979 29.958 2.98022 21.0 2.6 2.6 5.6
24 0 3 0 15.046 30.093 2.96716 817.8 100.0 100.0 5.6
25 1 -1 2 15.138 30.276 2.94964 21.5 2.6 2.6 5.6
26 1 -3 1 15.243 30.487 2.92972 16.2 2.0 2.0 5.6
27 -2 2 0 15.303 30.606 2.91858 22.1 2.7 2.7 5.6
28 -1 -2 2 15.503 31.007 2.88175 113.5 13.9 13.9 5.6
29 -1 3 0 15.563 31.127 2.8709 16.2 2.0 2.0 5.6
30 1 -2 2 15.808 31.615 2.82765 33.4 4.1 4.1 5.6
31 2 -2 1 16.115 32.23 2.77512 347.4 42.5 42.4 5.6
32 0 1 2 16.338 32.677 2.73819 15.1 1.8 1.8 5.6
33 0 -3 2 16.836 33.672 2.65948 201.0 24.6 24.5 5.7
34 2 2 0 17.555 35.111 2.55375 97.5 11.9 11.9 5.7
35 -2 -1 2 17.838 35.675 2.51461 9.3 1.1 1.1 5.7
36 -2 0 2 17.933 35.865 2.50173 23.2 2.8 2.8 5.7
37 -1 -3 2 18.22 36.441 2.46352 10.6 1.3 1.3 5.7
38 1 1 2 18.54 37.08 2.42252 51.3 6.3 6.2 5.7
39 -2 3 0 18.603 37.206 2.41462 35.6 4.4 4.3 5.7
40 2 -3 1 18.65 37.299 2.40878 39.5 4.8 4.8 5.7
41 -1 3 1 18.793 37.586 2.39108 29.6 3.6 3.6 5.7
42 0 -4 1 19.065 38.131 2.35813 23.3 2.9 2.8 5.7
43 -2 1 2 19.438 38.876 2.31463 96.8 11.8 11.7 5.7
44 -3 1 0 19.626 39.252 2.29335 204.6 25.0 24.8 5.7
45 3 0 0 19.672 39.343 2.28821 17.5 2.1 2.1 5.7
46 0 -1 3 20.001 40.002 2.25204 86.8 10.6 10.5 5.7
47 -2 -3 1 20.34 40.681 2.21603 27.3 3.3 3.3 5.7
48 2 0 2 20.413 40.825 2.20852 22.6 2.8 2.7 5.7
49 -1 -1 3 20.459 40.919 2.20368 118.7 14.5 14.4 5.7
50 0 -4 2 20.489 40.978 2.20064 21.3 2.6 2.6 5.7
51 -3 1 1 20.627 41.254 2.18653 78.6 9.6 9.5 5.7
52 2 2 1 20.786 41.573 2.17052 28.5 3.5 3.4 5.7
53 -1 -4 1 20.843 41.685 2.1649 167.0 20.4 20.2 5.7
54 -2 3 1 21.151 42.303 2.13472 9.7 1.2 1.2 5.7
55 1 -4 2 21.233 42.466 2.12692 19.6 2.4 2.4 5.7
56 2 -3 2 21.277 42.554 2.12268 29.9 3.7 3.6 5.7
57 2 3 0 21.452 42.904 2.10621 8.9 1.1 1.1 5.7
58 0 -3 3 21.601 43.203 2.09233 25.4 3.1 3.1 5.7
59 1 -1 3 21.722 43.445 2.08122 11.7 1.4 1.4 5.7
60 3 -2 1 21.809 43.618 2.07335 24.0 2.9 2.9 5.7
61 -1 -4 2 21.895 43.79 2.06561 16.3 2.0 2.0 5.7
62 -2 2 2 22.11 44.22 2.0465 29.2 3.6 3.5 5.7
63 2 1 2 22.646 45.292 2.00055 27.2 3.3 3.3 5.7
64 -2 4 0 22.694 45.388 1.99651 25.3 3.1 3.0 5.7
65 -2 -1 3 22.991 45.981 1.97215 43.5 5.3 5.2 5.7
66 -3 3 0 23.321 46.642 1.94572 15.5 1.9 1.9 5.7
67 3 2 0 23.521 47.041 1.93014 38.9 4.8 4.7 5.7
68 3 1 1 23.596 47.192 1.92432 45.8 5.6 5.5 5.7
69 -3 1 2 23.914 47.829 1.90018 10.4 1.3 1.2 5.7
70 0 3 2 24.091 48.182 1.88708 208.6 25.5 25.1 5.7
71 1 -5 1 24.336 48.672 1.8692 20.0 2.4 2.4 5.7
72 -2 -4 1 24.478 48.955 1.85906 52.5 6.4 6.3 5.7
73 2 3 1 24.775 49.55 1.83814 11.0 1.3 1.3 5.7
74 0 -5 2 24.814 49.628 1.83544 24.5 3.0 2.9 5.7
75 3 -1 2 24.881 49.762 1.83081 41.0 5.0 4.9 5.7
76 3 -2 2 24.932 49.864 1.8273 16.1 2.0 1.9 5.7
77 2 -2 3 25.0 50.0 1.82263 123.9 15.1 14.8 5.7
78 -2 -4 2 25.162 50.325 1.81163 47.3 5.8 5.7 5.8
79 -2 -3 3 25.235 50.469 1.80678 64.4 7.9 7.7 5.8
80 2 -1 3 25.264 50.529 1.80479 12.3 1.5 1.5 5.8
81 -2 4 1 25.414 50.829 1.79484 25.0 3.1 3.0 5.8
82 -2 3 2 25.664 51.328 1.77857 25.7 3.1 3.1 5.8
83 2 2 2 25.83 51.66 1.76791 11.7 1.4 1.4 5.8
84 2 4 0 25.951 51.902 1.76022 37.4 4.6 4.5 5.8
85 -3 2 2 26.03 52.06 1.75525 16.9 2.1 2.0 5.8
86 1 3 2 26.127 52.253 1.74922 42.6 5.2 5.1 5.8
87 2 -5 1 26.394 52.788 1.73274 113.5 13.9 13.6 5.8
88 -1 2 3 26.471 52.943 1.72805 18.7 2.3 2.2 5.8
89 2 0 3 26.614 53.227 1.71948 15.0 1.8 1.8 5.8
90 -3 4 0 26.647 53.294 1.71749 61.0 7.5 7.3 5.8
91 -4 0 1 26.744 53.488 1.71173 66.5 8.1 7.9 5.8
92 0 -2 4 27.009 54.018 1.69615 18.3 2.2 2.2 5.8
93 -1 -2 4 27.327 54.653 1.67794 14.8 1.8 1.8 5.8
94 -1 -1 4 27.498 54.996 1.66829 24.9 3.0 3.0 5.8
95 -4 -1 1 27.538 55.076 1.66605 15.3 1.9 1.8 5.8
96 0 -3 4 27.702 55.403 1.65699 44.8 5.5 5.3 5.8
97 -3 -2 3 27.826 55.651 1.65019 26.8 3.3 3.2 5.8
98 4 -1 1 27.922 55.844 1.64495 12.7 1.5 1.5 5.8
99 3 1 2 28.012 56.025 1.64007 22.3 2.7 2.6 5.8
100 -2 2 3 28.046 56.092 1.63826 24.2 3.0 2.9 5.8
101 4 -2 1 28.261 56.521 1.62684 43.9 5.4 5.2 5.8
102 -1 4 2 28.525 57.049 1.61304 10.7 1.3 1.3 5.8
103 4 0 1 28.614 57.227 1.60844 9.7 1.2 1.2 5.8
104 -1 -5 3 28.647 57.293 1.60674 9.1 1.1 1.1 5.8
105 0 0 4 28.756 57.512 1.60115 10.4 1.3 1.2 5.8
106 -3 1 3 28.894 57.789 1.59414 41.8 5.1 5.0 5.8
107 2 1 3 28.942 57.884 1.59174 37.3 4.6 4.4 5.8
108 1 -1 4 28.977 57.953 1.58999 10.8 1.3 1.3 5.8
109 -2 -5 1 29.166 58.333 1.58056 13.6 1.7 1.6 5.8
110 -2 -2 4 29.362 58.724 1.57095 83.9 10.3 9.9 5.8
111 0 -6 1 29.513 59.026 1.56364 26.6 3.3 3.1 5.8
112 4 -3 1 29.606 59.212 1.55916 11.6 1.4 1.4 5.8
113 0 -6 2 29.648 59.297 1.55714 22.9 2.8 2.7 5.8
114 3 -2 3 29.754 59.509 1.55209 63.1 7.7 7.5 5.8
115 -2 4 2 29.897 59.793 1.54539 48.6 5.9 5.7 5.8
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)
|