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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OMPHACITE
4, t-omphacite, Fe, f-pyroxenes, sf-Ca-Na-pyroxenes, s-augite
[Na(0.53)Ca(0.47)][Al(0.41)Fe(0.52)Ti(0.07)]Si(2)O(6)
Monoclinic P 2/n Z = 4
R =0.047 NR =843
19 .9 .1990
Ref.Str.:
Curtis L., Hawthorn F.C., at all. (1975)
* Canad. Mineral., 13, 62-67
Reserv:
In original - ferroomphacite.
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.622 alpha = 90.0
b = 8.826 beta = 106.92
c = 5.279 gamma = 90.0
Unit cell volume (cub. angs.) = 428.91
Molar volume ( cub.cm/mol.) = 64.59
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.75 0.656 0.25 0.56 Fe = 0.79, Al = 0.21
2 0.75 0.8499 0.75 0.44 Fe = 0.25, Al = 0.75
3 0.75 0.052 0.25 1.4 Ca = 0.26, Na = 0.74
4 0.75 0.4526 0.75 1.15 Ca = 0.67, Na = 0.33
5 0.0402 0.8464 0.2305 0.51 Si = 1.00
6 0.0382 0.6647 0.7353 0.49 Si = 1.00
7 0.8646 0.84 0.1227 0.68 O = 1.00
8 0.8632 0.6798 0.6559 0.66 O = 1.00
9 0.1156 0.0088 0.3088 0.73 O = 1.00
10 0.1041 0.5002 0.8058 0.9 O = 1.00
11 0.1072 0.7661 0.0102 0.7 O = 1.00
12 0.0972 0.7428 0.5024 0.61 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.75 0.656 0.25
2 2 0.75 0.8499 0.75
3 3 0.75 0.052 0.25
4 4 0.75 0.4526 0.75
5 5 0.0402 0.8464 0.2305
6 6 0.0382 0.6647 0.7353
7 7 0.8646 0.84 0.1227
8 8 0.8632 0.6798 0.6559
9 9 0.1156 0.0088 0.3088
10 10 0.1041 0.5002 0.8058
11 11 0.1072 0.7661 0.0102
12 12 0.0972 0.7428 0.5024
13 1 0.25 0.344 0.75
14 2 0.25 0.1501 0.25
15 3 0.25 0.948 0.75
16 4 0.25 0.5474 0.25
17 5 0.9598 0.1536 0.7695
18 6 0.9618 0.3353 0.2647
19 7 0.1354 0.16 0.8773
20 8 0.1368 0.3202 0.3441
21 9 0.8844 0.9912 0.6912
22 10 0.8959 0.4998 0.1942
23 11 0.8928 0.2339 0.9898
24 12 0.9028 0.2572 0.4976
25 5 0.4598 0.8464 0.2695
26 6 0.4618 0.6647 0.7647
27 7 0.6354 0.84 0.3773
28 8 0.6368 0.6798 0.8441
29 9 0.3844 0.0088 0.1912
30 10 0.3959 0.5002 0.6942
31 11 0.3928 0.7661 0.4898
32 12 0.4028 0.7428 0.9976
33 5 0.5402 0.1536 0.7305
34 6 0.5382 0.3353 0.2353
35 7 0.3646 0.16 0.6227
36 8 0.3632 0.3202 0.1559
37 9 0.6156 0.9912 0.8088
38 10 0.6041 0.4998 0.3058
39 11 0.6072 0.2339 0.5102
40 12 0.5972 0.2572 0.0024
X-ray density (g/cm cub.) = 3.48
MU (1/cm) = 225.402 Mass attenuation coefficient (cm**2/g) = 64.69
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Al 2.592 6
2.1763 7
2.1127 8
2.0491 10
2.1763 7
2.1127 8
2.0491 10
2 Fe ,Al 2.592 6
1.9575 7
2.0005 8
1.8862 9
1.9575 7
2.0005 8
1.8862 9
3 Ca ,Na 2.88 8
2.3664 7
2.3731 9
2.7296 11
2.4559 12
2.3664 7
2.3731 9
2.7296 11
2.4559 12
4 Ca ,Na 2.88 8
2.4019 8
2.3931 10
2.4908 11
2.8375 12
2.4019 8
2.3931 10
2.4908 11
2.8375 12
5 Si 2.1 4
1.6193 7
1.6053 9
1.6452 11
1.655 12
6 Si 2.1 4
1.618 8
1.5847 10
1.6694 11
1.6478 12
7 O 3.264 11
3.1535 8
2.8377 8
2.7634 9
2.6522 11
2.6742 12
3.239 9
2.6942 9
3.0303 10
2.8975 7
2.6627 8
2.8207 9
8 O 3.264 11
2.8377 7
3.1535 7
2.7284 10
2.6522 11
2.6641 12
2.7583 9
3.1902 10
3.0016 10
2.6627 7
2.6443 8
3.0778 10
9 O 3.264 9
2.7634 7
2.6468 11
2.5871 12
3.239 7
2.6942 7
2.7583 8
3.0459 11
2.8301 9
2.8207 7
10 O 3.264 10
2.7284 8
2.5796 11
2.6632 12
3.0303 7
3.1902 8
3.0016 8
3.257 10
3.0272 12
3.032 10
3.0778 8
11 O 3.264 9
2.6522 7
2.6522 8
2.6468 9
2.5796 10
2.636 12
2.6622 12
3.0459 9
3.1483 11
2.8717 12
12 O 3.264 8
2.6742 7
2.6641 8
2.5871 9
2.6632 10
2.6622 11
2.636 11
3.0272 10
2.8717 11
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 1 0 5.817 11.633 0.057 191.76 2 5.3 6.0
2 1 1 0 8.071 16.142 0.078 98.52 4 27.4 160.9
3 1 0 -1 10.106 20.212 0.098 62.04 2 2.4 0.4
4 2 0 0 11.206 22.411 0.109 50.06 2 18.7 19.1
5 1 1 -1 11.691 23.382 0.113 45.82 4 25.5 65.0
6 0 2 0 11.694 23.388 0.113 45.8 2 50.7 128.1
7 0 1 1 11.774 23.548 0.114 45.15 4 6.0 3.5
8 2 1 0 12.66 25.321 0.123 38.77 4 10.4 9.0
9 1 2 0 12.99 25.979 0.126 36.73 4 7.4 4.4
10 1 0 1 13.029 26.058 0.126 36.49 2 4.6 0.9
11 2 1 -1 14.102 28.205 0.136 30.86 4 12.3 10.1
12 1 1 1 14.31 28.62 0.138 29.91 4 15.0 14.6
13 1 2 -1 15.551 31.101 0.15 25.03 4 11.0 6.6
14 0 2 1 15.614 31.229 0.15 24.81 4 19.8 21.1
15 2 2 0 16.308 32.616 0.157 22.59 4 47.2 109.2
16 3 0 -1 17.082 34.165 0.164 20.42 2 3.1 0.2
17 2 2 -1 17.476 34.951 0.168 19.44 4 158.8 1066.2
18 1 2 1 17.647 35.295 0.169 19.02 4 6.3 1.7
19 0 3 0 17.7 35.4 0.17 18.9 2 4.3 0.4
20 3 1 0 17.976 35.951 0.173 18.27 4 102.9 420.4
21 3 1 -1 18.104 36.207 0.174 17.99 4 64.2 161.3
22 2 1 1 18.381 36.762 0.176 17.4 4 13.1 6.5
23 1 3 0 18.613 37.227 0.178 16.92 4 4.0 0.6
24 2 0 -2 20.545 41.09 0.196 13.6 2 17.0 4.3
25 1 3 -1 20.551 41.101 0.196 13.59 4 95.0 266.5
26 0 3 1 20.601 41.201 0.197 13.51 4 12.4 4.5
27 1 1 -2 20.717 41.434 0.198 13.35 4 10.9 3.5
28 0 0 2 20.745 41.49 0.198 13.31 2 171.9 427.3
29 3 2 0 20.796 41.592 0.198 13.23 4 7.5 1.6
30 3 2 -1 20.909 41.818 0.199 13.07 4 9.1 2.4
31 2 3 0 21.151 42.303 0.202 12.74 4 9.7 2.6
32 2 2 1 21.155 42.31 0.202 12.73 4 121.8 410.6
33 2 1 -2 21.425 42.85 0.204 12.38 4 12.7 4.4
34 0 1 2 21.618 43.236 0.206 12.13 4 13.8 5.0
35 2 3 -1 22.099 44.198 0.21 11.55 4 5.5 0.8
36 1 3 1 22.241 44.481 0.212 11.38 4 5.5 0.7
37 3 0 1 22.495 44.99 0.214 11.09 2 11.1 1.5
38 4 0 0 22.871 45.743 0.217 10.68 2 25.2 7.4
39 4 1 -1 22.997 45.993 0.218 10.55 4 14.9 5.1
40 1 2 -2 23.26 46.521 0.221 10.28 4 17.2 6.6
41 3 1 1 23.316 46.632 0.221 10.23 4 59.7 79.3
42 3 1 -2 23.625 47.251 0.224 9.93 4 11.1 2.6
43 4 1 0 23.682 47.364 0.225 9.87 4 15.1 4.9
44 2 2 -2 23.908 47.816 0.227 9.66 4 9.6 2.0
45 0 4 0 23.915 47.829 0.227 9.66 2 14.3 2.2
46 1 1 2 23.983 47.965 0.227 9.6 4 85.4 152.1
47 0 2 2 24.086 48.171 0.228 9.5 4 48.0 47.6
48 1 4 0 24.636 49.273 0.233 9.03 4 21.1 8.7
49 3 3 0 24.91 49.82 0.235 8.8 4 47.8 43.8
50 3 3 -1 25.009 50.017 0.236 8.72 4 100.0 189.6
51 2 3 1 25.223 50.446 0.238 8.56 4 0.1 0.0
52 4 2 -1 25.36 50.72 0.239 8.45 4 73.8 100.2
53 3 2 1 25.657 51.313 0.242 8.23 4 15.7 4.4
54 3 2 -2 25.945 51.891 0.245 8.02 4 7.4 0.9
55 4 2 0 25.998 51.996 0.245 7.99 4 12.0 2.5
56 1 4 -1 26.214 52.428 0.247 7.84 4 4.5 0.3
57 0 4 1 26.255 52.511 0.247 7.81 4 81.6 113.1
58 1 2 2 26.279 52.558 0.247 7.79 4 4.0 0.3
59 4 0 -2 26.306 52.611 0.248 7.77 2 112.3 106.7
60 2 4 0 26.715 53.429 0.251 7.51 4 7.2 0.8
61 2 0 2 26.8 53.601 0.252 7.45 2 85.5 59.2
62 4 1 -2 27.039 54.078 0.254 7.3 4 10.9 1.9
63 1 3 -2 27.085 54.17 0.255 7.27 4 40.4 25.9
64 2 4 -1 27.515 55.03 0.258 7.02 4 49.5 37.4
65 2 1 2 27.525 55.049 0.258 7.01 4 6.3 0.6
66 1 4 1 27.636 55.271 0.259 6.95 4 18.4 5.1
67 2 3 -2 27.666 55.333 0.26 6.93 4 6.7 0.7
68 5 0 -1 27.786 55.572 0.261 6.86 2 14.7 1.6
69 0 3 2 27.826 55.653 0.261 6.84 4 17.2 4.4
70 5 1 -1 28.493 56.987 0.267 6.48 4 36.0 18.3
71 4 1 1 28.846 57.692 0.27 6.31 4 7.1 0.7
72 4 3 -1 28.983 57.967 0.271 6.24 4 1.7 0.0
73 4 2 -2 29.164 58.328 0.272 6.15 4 32.5 14.1
74 3 3 1 29.255 58.51 0.273 6.11 4 45.9 28.0
75 3 3 -2 29.519 59.039 0.275 5.99 4 23.1 6.9
76 4 3 0 29.568 59.135 0.276 5.96 4 9.6 1.2
77 2 2 2 29.627 59.253 0.276 5.94 4 29.3 11.1
78 5 1 0 29.755 59.509 0.277 5.88 4 46.1 27.2
79 1 3 2 29.826 59.652 0.278 5.85 4 36.8 17.2
80 3 4 0 29.954 59.907 0.279 5.79 4 7.8 0.8
81 3 4 -1 30.041 60.081 0.28 5.76 4 8.8 1.0
82 2 4 1 30.231 60.461 0.281 5.68 4 32.4 13.0
83 0 5 0 30.446 60.891 0.283 5.59 2 23.0 3.2
84 5 2 -1 30.552 61.105 0.284 5.54 4 9.9 1.2
85 1 0 -3 30.767 61.534 0.286 5.46 2 0.5 0.0
86 4 2 1 30.89 61.78 0.287 5.41 4 39.3 18.2
87 1 5 0 31.061 62.122 0.288 5.34 4 100.7 117.8
88 2 1 -3 31.321 62.642 0.291 5.25 4 17.1 3.3
89 5 1 -2 31.41 62.819 0.291 5.21 4 16.3 3.0
90 1 1 -3 31.432 62.865 0.292 5.21 4 14.4 2.3
91 5 2 0 31.764 63.527 0.294 5.09 4 10.2 1.1
92 3 0 -3 31.764 63.527 0.294 5.09 2 18.1 1.8
93 1 4 -2 31.897 63.794 0.295 5.04 4 12.2 1.6
94 3 1 2 31.999 63.999 0.296 5.01 4 47.3 24.3
95 3 1 -3 32.417 64.835 0.3 4.87 4 53.5 30.3
96 2 4 -2 32.424 64.848 0.3 4.87 4 4.6 0.2
97 1 5 -1 32.428 64.856 0.3 4.86 4 25.8 7.0
98 0 5 1 32.465 64.929 0.3 4.85 4 13.3 1.9
99 4 3 -2 32.508 65.017 0.3 4.84 4 2.3 0.1
100 0 4 2 32.57 65.139 0.301 4.82 4 72.4 54.9
101 0 1 3 32.744 65.489 0.302 4.76 4 2.8 0.1
102 2 5 0 32.868 65.736 0.303 4.72 4 2.2 0.1
103 2 3 2 32.943 65.887 0.304 4.7 4 7.0 0.5
104 2 2 -3 33.276 66.552 0.307 4.6 4 125.7 158.0
105 5 2 -2 33.361 66.723 0.307 4.58 4 2.2 0.0
106 1 2 -3 33.384 66.767 0.308 4.57 4 10.9 1.2
107 2 5 -1 33.576 67.153 0.309 4.52 4 3.0 0.1
108 4 4 -1 33.628 67.255 0.31 4.5 4 10.2 1.0
109 1 5 1 33.684 67.367 0.31 4.49 4 7.6 0.6
110 5 3 -1 33.818 67.635 0.311 4.45 4 127.4 157.1
111 3 4 1 33.877 67.755 0.312 4.43 4 13.0 1.6
112 3 2 2 33.933 67.866 0.312 4.42 4 2.5 0.1
113 3 4 -2 34.121 68.243 0.314 4.37 4 9.1 0.8
114 4 3 1 34.138 68.275 0.314 4.36 4 9.2 0.8
115 4 4 0 34.166 68.332 0.314 4.35 4 84.2 67.1
116 5 0 1 34.295 68.59 0.315 4.32 2 10.0 0.5
117 3 2 -3 34.339 68.678 0.315 4.31 4 10.4 1.0
118 1 4 2 34.405 68.81 0.316 4.29 4 16.1 2.4
119 6 1 -1 34.537 69.074 0.317 4.26 4 9.6 0.9
120 1 0 3 34.559 69.119 0.317 4.25 2 0.7 0.0
121 0 2 3 34.657 69.314 0.318 4.23 4 21.7 4.3
122 4 1 -3 34.66 69.32 0.318 4.23 4 11.0 1.1
123 5 1 1 34.924 69.849 0.32 4.16 4 24.4 5.4
124 5 3 0 34.968 69.936 0.32 4.15 4 22.9 4.7
125 1 1 3 35.187 70.373 0.322 4.1 4 20.9 3.9
126 6 0 0 35.662 71.323 0.326 3.99 2 93.9 38.2
127 3 5 0 35.773 71.547 0.327 3.97 4 80.0 55.2
128 3 5 -1 35.853 71.706 0.327 3.95 4 16.6 2.4
129 6 0 -2 35.979 71.959 0.328 3.92 2 108.1 49.8
130 2 5 1 36.026 72.053 0.329 3.91 4 6.3 0.3
131 6 1 0 36.281 72.561 0.331 3.86 4 11.3 1.1
132 6 2 -1 36.405 72.81 0.332 3.84 4 55.3 25.5
133 2 3 -3 36.415 72.83 0.332 3.83 4 5.2 0.2
134 5 3 -2 36.497 72.994 0.332 3.82 4 20.4 3.4
135 1 3 -3 36.518 73.036 0.333 3.81 4 121.4 122.1
136 4 2 -3 36.525 73.05 0.333 3.81 4 36.5 11.0
137 6 1 -2 36.596 73.192 0.333 3.8 4 3.9 0.1
138 4 0 2 36.67 73.34 0.334 3.78 2 118.0 57.3
139 5 2 1 36.784 73.568 0.335 3.76 4 10.9 1.0
140 4 4 -2 36.913 73.826 0.336 3.74 4 25.1 5.1
141 1 2 3 37.041 74.082 0.337 3.71 4 5.6 0.3
142 3 3 2 37.047 74.094 0.337 3.71 4 14.0 1.6
143 4 1 2 37.282 74.565 0.339 3.67 4 1.5 0.0
144 2 4 2 37.324 74.648 0.339 3.66 4 20.6 3.4
145 5 0 -3 37.351 74.701 0.339 3.66 2 12.0 0.6
146 3 3 -3 37.438 74.876 0.34 3.64 4 40.9 13.3
147 0 6 0 37.45 74.899 0.34 3.64 2 111.6 49.3
148 1 5 -2 37.562 75.124 0.341 3.62 4 23.2 4.2
149 0 3 3 37.745 75.49 0.342 3.59 4 6.4 0.3
150 5 1 -3 37.959 75.918 0.344 3.55 4 38.6 11.5
151 1 6 0 38.008 76.017 0.344 3.54 4 0.2 0.0
152 2 5 -2 38.052 76.105 0.345 3.54 4 8.2 0.5
153 6 2 0 38.114 76.228 0.345 3.53 4 10.3 0.8
154 5 4 -1 38.154 76.307 0.345 3.52 4 4.3 0.1
155 0 5 2 38.188 76.376 0.346 3.51 4 24.3 4.5
156 6 2 -2 38.424 76.848 0.347 3.48 4 39.1 11.5
157 4 4 1 38.459 76.917 0.348 3.47 4 14.1 1.5
158 2 1 3 38.671 77.341 0.349 3.44 4 3.4 0.1
159 4 2 2 39.099 78.198 0.353 3.38 4 55.3 22.4
160 4 5 -1 39.18 78.36 0.353 3.36 4 5.8 0.2
161 5 4 0 39.253 78.505 0.354 3.35 4 0.3 0.0
162 1 6 -1 39.263 78.525 0.354 3.35 4 3.2 0.1
163 0 6 1 39.296 78.592 0.354 3.35 4 22.6 3.7
164 3 5 1 39.416 78.831 0.355 3.33 4 25.9 4.9
165 6 3 -1 39.441 78.882 0.355 3.33 4 4.7 0.2
166 4 3 -3 39.558 79.116 0.356 3.31 4 5.1 0.2
167 3 5 -2 39.646 79.292 0.357 3.3 4 122.1 107.1
168 2 6 0 39.67 79.339 0.357 3.3 4 13.2 1.2
169 4 5 0 39.688 79.377 0.357 3.29 4 10.7 0.8
170 5 2 -3 39.766 79.532 0.358 3.28 4 9.2 0.6
171 5 3 1 39.81 79.62 0.358 3.28 4 151.7 164.1
172 1 5 2 39.914 79.828 0.359 3.27 4 63.1 28.3
173 1 3 3 40.061 80.121 0.36 3.25 4 28.3 5.6
174 2 6 -1 40.329 80.658 0.362 3.21 4 17.4 2.1
175 1 6 1 40.429 80.859 0.363 3.2 4 11.5 0.9
176 2 2 3 40.468 80.937 0.363 3.2 4 87.7 53.5
177 7 0 -1 40.621 81.242 0.364 3.18 2 7.7 0.2
178 2 4 -3 40.645 81.29 0.364 3.18 4 59.1 24.1
179 5 4 -2 40.725 81.449 0.365 3.17 4 2.4 0.0
180 1 4 -3 40.745 81.49 0.365 3.17 4 4.0 0.1
181 6 3 0 41.11 82.22 0.368 3.13 4 3.0 0.1
182 7 1 -1 41.216 82.431 0.368 3.12 4 18.3 2.3
183 3 4 2 41.257 82.515 0.369 3.11 4 13.1 1.2
184 6 3 -2 41.414 82.829 0.37 3.09 4 2.3 0.0
185 3 4 -3 41.637 83.274 0.371 3.07 4 11.5 0.9
186 6 1 1 41.647 83.295 0.371 3.07 4 11.8 0.9
187 0 4 3 41.936 83.872 0.374 3.04 4 28.8 5.5
188 4 3 2 42.078 84.156 0.375 3.03 4 0.4 0.0
189 6 1 -3 42.254 84.508 0.376 3.02 4 10.6 0.7
190 4 5 -2 42.312 84.624 0.376 3.01 4 5.0 0.2
191 3 6 0 42.402 84.803 0.377 3.0 4 0.2 0.0
192 3 6 -1 42.477 84.955 0.377 3.0 4 4.4 0.1
193 3 0 3 42.557 85.114 0.378 2.99 2 3.8 0.0
194 7 1 -2 42.598 85.195 0.378 2.99 4 110.6 79.4
195 2 6 1 42.643 85.285 0.379 2.98 4 0.7 0.0
196 2 0 -4 42.676 85.352 0.379 2.98 2 9.9 0.3
197 2 5 2 42.709 85.418 0.379 2.98 4 1.7 0.0
198 5 3 -3 42.735 85.47 0.379 2.97 4 80.4 41.8
199 7 2 -1 42.99 85.981 0.381 2.95 4 8.0 0.4
200 3 1 3 43.147 86.294 0.382 2.94 4 23.0 3.4
201 2 1 -4 43.266 86.532 0.383 2.93 4 3.1 0.1
202 5 1 2 43.391 86.782 0.384 2.93 4 29.4 5.5
203 6 2 1 43.42 86.839 0.384 2.92 4 76.6 37.3
204 2 3 3 43.429 86.858 0.384 2.92 4 2.0 0.0
205 7 1 0 43.446 86.892 0.384 2.92 4 55.0 19.2
206 5 5 -1 43.514 87.028 0.385 2.92 4 17.8 2.0
207 6 4 -1 43.595 87.189 0.385 2.91 4 0.6 0.0
208 3 1 -4 43.676 87.351 0.386 2.91 4 92.3 53.8
209 4 4 -3 43.709 87.419 0.386 2.9 4 15.9 1.6
210 4 5 1 43.811 87.622 0.387 2.9 4 3.6 0.1
211 1 1 -4 43.94 87.879 0.388 2.89 4 31.5 6.2
212 5 4 1 43.957 87.915 0.388 2.89 4 8.7 0.5
213 6 2 -3 44.024 88.047 0.388 2.88 4 21.9 3.0
214 1 6 -2 44.118 88.236 0.389 2.88 4 13.8 1.2
215 1 4 3 44.204 88.408 0.39 2.87 4 3.3 0.1
216 7 2 -2 44.366 88.732 0.391 2.86 4 1.1 0.0
217 4 0 -4 44.579 89.157 0.392 2.85 2 77.2 18.5
218 5 5 0 44.587 89.174 0.392 2.85 4 0.2 0.0
219 2 6 -2 44.593 89.187 0.392 2.85 4 54.2 18.2
220 0 6 2 44.725 89.45 0.393 2.84 4 115.3 82.2
221 3 2 3 44.914 89.827 0.395 2.83 4 2.7 0.0
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 1 0 8.071 16.142 6.37086 160.9 15.1 15.3 5.6
2 2 0 0 11.206 22.411 4.60274 19.1 1.8 1.8 5.6
3 0 2 0 11.694 23.388 4.413 193.1 18.1 18.3 5.6
4 1 1 1 14.31 28.62 3.61877 14.6 1.4 1.4 5.6
5 0 2 1 15.614 31.229 3.32313 21.1 2.0 2.0 5.6
6 2 2 0 16.308 32.616 3.18543 109.2 10.2 10.3 5.6
7 2 2 -1 17.476 34.951 2.97856 1066.2 100.0 100.0 5.7
8 3 1 0 17.976 35.951 2.89833 420.4 39.4 39.4 5.7
9 3 1 -1 18.104 36.207 2.87851 161.3 15.1 15.1 5.7
10 1 3 -1 20.551 41.101 2.54807 270.8 25.4 25.2 5.7
11 0 0 2 20.745 41.49 2.52524 430.7 40.4 40.1 5.7
12 2 2 1 21.155 42.31 2.47844 413.2 38.8 38.5 5.7
13 3 1 1 23.316 46.632 2.25988 79.3 7.4 7.4 5.7
14 1 1 2 23.983 47.965 2.20062 152.1 14.3 14.1 5.7
15 0 2 2 24.086 48.171 2.19177 47.6 4.5 4.4 5.7
16 3 3 0 24.91 49.82 2.12362 43.8 4.1 4.0 5.7
17 3 3 -1 25.009 50.017 2.11579 189.6 17.8 17.5 5.7
18 4 2 -1 25.36 50.72 2.08839 100.2 9.4 9.2 5.8
19 0 4 1 26.255 52.511 2.02195 113.4 10.6 10.4 5.8
20 4 0 -2 26.306 52.611 2.01837 106.7 10.0 9.8 5.8
21 2 0 2 26.8 53.601 1.9838 59.2 5.6 5.4 5.8
22 1 3 -2 27.085 54.17 1.96451 25.9 2.4 2.4 5.8
23 2 4 -1 27.515 55.03 1.93614 38.1 3.6 3.5 5.8
24 5 1 -1 28.493 56.987 1.87495 18.3 1.7 1.7 5.8
25 4 2 -2 29.164 58.328 1.8355 14.1 1.3 1.3 5.8
26 3 3 1 29.255 58.51 1.83031 28.0 2.6 2.6 5.8
27 2 2 2 29.627 59.253 1.80939 11.1 1.0 1.0 5.8
28 5 1 0 29.755 59.509 1.8023 27.2 2.6 2.5 5.8
29 1 3 2 29.826 59.652 1.7984 17.2 1.6 1.6 5.8
30 2 4 1 30.231 60.461 1.77655 13.0 1.2 1.2 5.8
31 4 2 1 30.89 61.78 1.74225 18.2 1.7 1.7 5.8
32 1 5 0 31.061 62.122 1.73362 117.8 11.1 10.7 5.8
33 3 1 2 31.999 63.999 1.68795 24.3 2.3 2.2 5.9
34 3 1 -3 32.417 64.835 1.66851 37.6 3.5 3.4 5.9
35 0 4 2 32.57 65.139 1.66157 54.9 5.1 5.0 5.9
36 2 2 -3 33.276 66.552 1.63023 158.0 14.8 14.2 5.9
37 5 3 -1 33.818 67.635 1.60715 157.1 14.7 14.1 5.9
38 4 4 0 34.166 68.332 1.59271 67.1 6.3 6.0 5.9
39 6 0 0 35.662 71.323 1.53425 38.2 3.6 3.4 5.9
40 3 5 0 35.773 71.547 1.53009 55.2 5.2 4.9 5.9
41 6 0 -2 35.979 71.959 1.5225 49.8 4.7 4.4 5.9
42 6 2 -1 36.405 72.81 1.50711 25.7 2.4 2.3 6.0
43 4 2 -3 36.525 73.05 1.50285 136.6 12.8 12.2 6.0
44 4 0 2 36.67 73.34 1.49774 57.3 5.4 5.1 6.0
45 0 6 0 37.45 74.899 1.471 62.6 5.9 5.6 6.0
46 5 1 -3 37.959 75.918 1.45418 11.5 1.1 1.0 6.0
47 6 2 -2 38.424 76.848 1.43925 11.5 1.1 1.0 6.0
48 4 2 2 39.099 78.198 1.41828 22.4 2.1 2.0 6.0
49 3 5 -2 39.646 79.292 1.40188 108.3 10.2 9.5 6.0
50 5 3 1 39.81 79.62 1.39706 164.1 15.4 14.4 6.0
51 1 5 2 39.914 79.828 1.39402 28.3 2.7 2.5 6.0
52 2 2 3 40.468 80.937 1.37815 53.5 5.0 4.7 6.1
53 2 4 -3 40.645 81.29 1.37319 24.1 2.3 2.1 6.1
54 7 1 -2 42.598 85.195 1.32151 79.4 7.4 6.9 6.1
55 5 3 -3 42.735 85.47 1.31808 41.8 3.9 3.6 6.1
56 6 2 1 43.42 86.839 1.30134 62.0 5.8 5.4 6.1
57 3 1 -4 43.676 87.351 1.29524 53.8 5.0 4.6 6.2
58 4 0 -4 44.579 89.157 1.27436 36.7 3.4 3.1 6.2
59 0 6 2 44.725 89.45 1.27107 82.2 7.7 7.0 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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