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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ZIRKELITE
2, DN
(Ca,Ce,Na,Th)Zr(Ti,Nb,Fe)(2)O(7)
Hexagonal P 3(1)21 Z = 6
P3(1)21
25 .6 .18
Ref.Str.:
Mazzi F., Munno R. (1983)
* Amer. Mineral., 68, 262-276
L: $Ca0.84 Na0.31 Th0.265 Ce0.595 Zr2 Ti2.16 Nb0.524 Ta0.316 Fe O14$
R: Locality - Campi Flegrei, Italy.
See U(jj) in the original.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.287 alpha = 90.0
b = 7.287 beta = 90.0
c = 16.886 gamma = 120.0
Unit cell volume (cub. angs.) = 776.52
Molar volume ( cub.cm/mol.) = 77.95
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8324 0.0 0.3333 0.0 Ca = 0.59, Ce = 0.34, Na = 0.06, Th = 0.01
2 0.3295 0.0 0.3333 0.0 Ca = 0.25, Ce = 0.25, Th = 0.25, Na = 0.25
3 0.1653 0.6676 0.0166 0.0 Zr = 1.00
4 0.333 0.0 0.8333 0.0 Ti = 0.78, Nb = 0.21, Ta = 0.01
5 0.497 0.334 0.164 0.0 Ti = 0.69, Nb = 0.16, Ta = 0.16
6 0.044 0.894 0.169 0.0 Fe = 0.5 , Fe = 0.0
7 0.595 0.634 0.1428 0.0 O = 1.00
8 0.01 0.82 0.0579 0.0 O = 1.00
9 0.527 0.314 0.0488 0.0 O = 1.00
10 0.202 0.227 0.1442 0.0 O = 1.00
11 0.532 0.89 0.0536 0.0 O = 1.00
12 0.947 0.312 0.054 0.0 O = 1.00
13 0.207 0.616 0.1425 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8324 0.0 0.3333
2 2 0.3295 0.0 0.3333
3 3 0.1653 0.6676 0.0166
4 4 0.333 0.0 0.8333
5 5 0.497 0.334 0.164
6 6 0.044 0.894 0.169
7 7 0.595 0.634 0.1428
8 8 0.01 0.82 0.0579
9 9 0.527 0.314 0.0488
10 10 0.202 0.227 0.1442
11 11 0.532 0.89 0.0536
12 12 0.947 0.312 0.054
13 13 0.207 0.616 0.1425
14 1 0.0 0.8324 0.6667
15 1 0.1676 0.1676 0.0
16 2 0.0 0.3295 0.6667
17 2 0.6705 0.6705 0.0
18 3 0.3324 0.4977 0.3499
19 3 0.5023 0.8347 0.6833
20 4 0.0 0.333 0.1667
21 4 0.667 0.667 0.5
22 5 0.666 0.163 0.4973
23 5 0.837 0.503 0.8307
24 6 0.106 0.15 0.5023
25 6 0.85 0.956 0.8357
26 7 0.366 0.961 0.4761
27 7 0.039 0.405 0.8095
28 8 0.18 0.19 0.3912
29 8 0.81 0.99 0.7246
30 9 0.686 0.213 0.3821
31 9 0.787 0.473 0.7155
32 10 0.773 0.975 0.4775
33 10 0.025 0.798 0.8109
34 11 0.11 0.642 0.3869
35 11 0.358 0.468 0.7203
36 12 0.688 0.635 0.3873
37 12 0.365 0.053 0.7207
38 13 0.384 0.591 0.4758
39 13 0.409 0.793 0.8092
40 3 0.6676 0.1653 0.9834
41 5 0.334 0.497 0.836
42 6 0.894 0.044 0.831
43 7 0.634 0.595 0.8572
44 8 0.82 0.01 0.9421
45 9 0.314 0.527 0.9512
46 10 0.227 0.202 0.8558
47 11 0.89 0.532 0.9464
48 12 0.312 0.947 0.946
49 13 0.616 0.207 0.8575
50 3 0.4977 0.3324 0.6501
51 3 0.8347 0.5023 0.3167
52 5 0.163 0.666 0.5027
53 5 0.503 0.837 0.1693
54 6 0.15 0.106 0.4977
55 6 0.956 0.85 0.1643
56 7 0.961 0.366 0.5239
57 7 0.405 0.039 0.1905
58 8 0.19 0.18 0.6088
59 8 0.99 0.81 0.2754
60 9 0.213 0.686 0.6179
61 9 0.473 0.787 0.2845
62 10 0.975 0.773 0.5225
63 10 0.798 0.025 0.1891
64 11 0.642 0.11 0.6131
65 11 0.468 0.358 0.2797
66 12 0.635 0.688 0.6127
67 12 0.053 0.365 0.2793
68 13 0.591 0.384 0.5242
69 13 0.793 0.409 0.1908
X-ray density (g/cm cub.) = 5.5
MU (1/cm) = 894.314 Mass attenuation coefficient (cm**2/g) = 162.669
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Ce ,Na ,Th 2.928 8
2.4045 8
2.4252 9
2.4639 10
2.4929 12
2.4044 8
2.4252 9
2.4637 10
2.4928 12
2 Ca ,Ce ,Th ,Na 2.928 8
2.458 7
2.3596 8
2.4093 9
2.4517 11
2.4578 7
2.3596 8
2.4092 9
2.4516 11
3 Zr 2.616 7
2.0633 8
2.4138 11
2.3499 12
2.2063 13
2.1339 9
2.1033 11
2.129 12
4 Ti ,Nb ,Ta 2.568 6
2.011 10
1.9321 12
1.8932 13
2.011 10
1.9321 12
1.8931 13
5 Ti ,Nb ,Ta 2.568 6
1.9637 7
1.971 9
1.9143 10
1.957 7
1.9829 11
1.9944 13
6 Fe ,Fe 2.592 5
1.9334 8
2.1437 10
2.3215 7
1.8759 8
2.4396 10
7 O 3.264 9
2.9898 8
2.6546 9
2.9162 10
2.6107 11
2.7641 13
2.9586 9
2.5892 10
2.896 11
2.7916 13
8 O 3.264 6
2.9898 7
2.9543 10
2.9061 13
3.0942 8
2.6227 11
2.6895 12
9 O 3.264 9
2.6546 7
2.6654 10
3.1091 11
3.0691 12
3.1533 9
2.8824 11
2.9034 12
2.9585 7
2.9406 13
10 O 3.264 9
2.9162 7
2.9543 8
2.6654 9
2.7032 12
2.8167 13
2.5891 7
2.6601 10
2.8384 11
2.9137 12
11 O 3.264 9
2.6107 7
3.1091 9
3.0499 12
2.6684 13
2.6227 8
2.8824 9
2.5903 12
2.8961 7
2.8384 10
12 O 3.264 9
3.0691 9
2.7032 10
3.0499 11
2.556 13
2.6895 8
2.9034 9
2.5903 11
2.9136 10
2.8092 13
13 O 3.264 9
2.7641 7
2.9061 8
2.8167 10
2.6684 11
2.556 12
2.7918 7
2.9406 9
2.8091 12
2.7372 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 7.011 14.022 0.079 131.28 6 25.5 84.6
2 1 0 -1 7.487 14.974 0.085 114.84 6 0.1 0.0
3 1 0 1 7.487 14.974 0.085 114.84 6 17.5 35.0
4 0 0 3 7.866 15.731 0.089 103.85 2 75.9 198.2
5 1 0 -2 8.765 17.531 0.099 83.19 6 9.7 7.8
6 1 0 2 8.765 17.531 0.099 83.19 6 21.7 38.9
7 1 0 -3 10.566 21.133 0.119 56.57 6 32.2 58.2
8 1 0 3 10.566 21.133 0.119 56.57 6 37.3 78.5
9 1 1 0 12.205 24.41 0.137 41.87 6 14.3 8.5
10 1 1 1 12.49 24.981 0.14 39.89 12 25.4 51.2
11 1 0 -4 12.681 25.363 0.142 38.64 6 106.6 436.8
12 1 0 4 12.681 25.363 0.142 38.64 6 7.1 2.0
13 1 1 2 13.312 26.624 0.149 34.87 12 65.5 298.0
14 2 0 0 14.13 28.259 0.158 30.73 6 12.5 4.7
15 2 0 -1 14.379 28.759 0.161 29.6 6 66.4 130.0
16 2 0 1 14.379 28.759 0.161 29.6 6 18.4 9.9
17 1 1 3 14.586 29.173 0.163 28.71 12 29.2 48.8
18 1 0 -5 14.992 29.985 0.168 27.08 6 14.1 5.3
19 1 0 5 14.992 29.985 0.168 27.08 6 51.0 70.0
20 2 0 -2 15.106 30.212 0.169 26.64 6 20.1 10.7
21 2 0 2 15.106 30.212 0.169 26.64 6 646.4 11076.8
22 0 0 6 15.884 31.769 0.178 23.91 2 622.1 3069.7
23 1 1 4 16.216 32.433 0.181 22.87 12 13.7 8.5
24 2 0 -3 16.252 32.504 0.182 22.76 6 20.9 9.9
25 2 0 3 16.252 32.504 0.182 22.76 6 22.4 11.3
26 1 0 -6 17.439 34.877 0.195 19.53 6 24.1 11.3
27 1 0 6 17.439 34.877 0.195 19.53 6 39.6 30.4
28 2 0 -4 17.745 35.489 0.198 18.8 6 414.2 3209.4
29 2 0 4 17.745 35.489 0.198 18.8 6 14.7 4.0
30 1 1 5 18.119 36.238 0.202 17.96 12 23.0 18.9
31 2 1 0 18.841 37.681 0.21 16.48 12 4.5 0.7
32 2 1 -1 19.035 38.07 0.212 16.11 12 22.8 16.7
33 2 1 1 19.035 38.07 0.212 16.11 12 47.4 72.1
34 2 0 -5 19.517 39.034 0.217 15.24 6 22.8 7.9
35 2 0 5 19.517 39.034 0.217 15.24 6 179.3 487.6
36 2 1 -2 19.608 39.215 0.218 15.09 12 8.1 2.0
37 2 1 2 19.608 39.215 0.218 15.09 12 70.6 149.6
38 1 0 -7 19.99 39.979 0.222 14.45 6 11.4 1.9
39 1 0 7 19.99 39.979 0.222 14.45 6 57.9 48.2
40 1 1 6 20.233 40.466 0.224 14.07 12 28.9 23.4
41 2 1 -3 20.532 41.065 0.228 13.61 12 36.5 36.1
42 2 1 3 20.532 41.065 0.228 13.61 12 55.9 84.7
43 3 0 0 21.48 42.96 0.238 12.31 6 30.8 11.6
44 2 0 -6 21.515 43.03 0.238 12.26 6 21.6 5.7
45 2 0 6 21.515 43.03 0.238 12.26 6 3.5 0.1
46 3 0 -1 21.654 43.309 0.24 12.09 6 8.4 0.9
47 3 0 1 21.654 43.309 0.24 12.09 6 92.1 102.0
48 2 1 -4 21.772 43.545 0.241 11.94 12 31.6 23.8
49 2 1 4 21.772 43.545 0.241 11.94 12 11.3 3.0
50 3 0 -2 22.171 44.342 0.245 11.46 6 59.8 40.7
51 3 0 2 22.171 44.342 0.245 11.46 6 99.7 113.3
52 1 1 7 22.517 45.034 0.249 11.07 12 86.1 163.4
53 1 0 -8 22.632 45.263 0.25 10.94 6 44.9 22.0
54 1 0 8 22.632 45.263 0.25 10.94 6 99.8 108.5
55 3 0 -3 23.011 46.023 0.254 10.54 6 31.8 10.6
56 3 0 3 23.011 46.023 0.254 10.54 6 12.5 1.6
57 2 1 -5 23.288 46.577 0.257 10.26 12 46.3 43.7
58 2 1 5 23.288 46.577 0.257 10.26 12 37.8 29.1
59 2 0 -7 23.7 47.399 0.261 9.86 6 99.7 97.5
60 2 0 7 23.7 47.399 0.261 9.86 6 16.3 2.6
61 3 0 -4 24.15 48.299 0.266 9.45 6 60.5 34.4
62 3 0 4 24.15 48.299 0.266 9.45 6 66.3 41.3
63 0 0 9 24.239 48.479 0.266 9.37 2 100.6 31.5
64 1 1 8 24.945 49.89 0.274 8.77 12 95.1 157.9
65 2 2 0 25.013 50.026 0.274 8.72 6 657.7 3753.6
66 2 1 -6 25.044 50.089 0.275 8.7 12 65.1 73.4
67 2 1 6 25.044 50.089 0.275 8.7 12 107.1 198.5
68 2 2 1 25.168 50.336 0.276 8.6 12 26.3 11.8
69 1 0 -9 25.36 50.721 0.278 8.45 6 102.6 88.4
70 1 0 9 25.36 50.721 0.278 8.45 6 63.3 33.7
71 3 0 -5 25.557 51.113 0.28 8.3 6 8.0 0.5
72 3 0 5 25.557 51.113 0.28 8.3 6 21.7 3.9
73 2 2 2 25.63 51.26 0.281 8.25 12 13.0 2.8
74 2 0 -8 26.044 52.087 0.285 7.95 6 10.0 0.8
75 2 0 8 26.044 52.087 0.285 7.95 6 601.4 2862.2
76 3 1 0 26.11 52.219 0.286 7.91 12 24.5 9.4
77 3 1 -1 26.26 52.52 0.287 7.81 12 21.3 7.0
78 3 1 1 26.26 52.52 0.287 7.81 12 14.5 3.3
79 2 2 3 26.386 52.772 0.288 7.72 12 115.3 204.3
80 3 1 -2 26.708 53.416 0.292 7.51 12 41.4 25.6
81 3 1 2 26.708 53.416 0.292 7.51 12 18.2 4.9
82 2 1 -7 27.01 54.02 0.295 7.32 12 65.5 62.4
83 2 1 7 27.01 54.02 0.295 7.32 12 29.1 12.3
84 3 0 -6 27.204 54.408 0.297 7.2 6 28.8 6.0
85 3 0 6 27.204 54.408 0.297 7.2 6 26.5 5.0
86 2 2 4 27.42 54.841 0.299 7.07 12 16.2 3.7
87 3 1 -3 27.444 54.887 0.299 7.06 12 12.9 2.3
88 3 1 3 27.444 54.887 0.299 7.06 12 39.4 21.8
89 1 1 9 27.502 55.005 0.3 7.03 12 43.3 26.2
90 1 0 -10 28.178 56.356 0.307 6.65 6 108.3 77.6
91 1 0 10 28.178 56.356 0.307 6.65 6 27.8 5.1
92 3 1 -4 28.452 56.903 0.309 6.51 12 35.4 16.2
93 3 1 4 28.452 56.903 0.309 6.51 12 100.9 131.8
94 2 0 -9 28.532 57.063 0.31 6.46 6 16.3 1.7
95 2 0 9 28.532 57.063 0.31 6.46 6 13.3 1.1
96 2 2 5 28.713 57.425 0.312 6.37 12 28.8 10.5
97 3 0 -7 29.068 58.136 0.315 6.2 6 78.0 37.5
98 3 0 7 29.068 58.136 0.315 6.2 6 117.3 84.9
99 2 1 -8 29.163 58.327 0.316 6.15 12 17.3 3.7
100 2 1 8 29.163 58.327 0.316 6.15 12 77.1 72.8
101 4 0 0 29.225 58.449 0.317 6.12 6 17.2 1.8
102 4 0 -1 29.364 58.729 0.318 6.06 6 21.4 2.8
103 4 0 1 29.364 58.729 0.318 6.06 6 61.4 22.7
104 3 1 -5 29.715 59.429 0.322 5.9 12 89.1 93.1
105 3 1 5 29.715 59.429 0.322 5.9 12 33.1 12.8
106 4 0 -2 29.781 59.562 0.322 5.87 6 506.2 1496.4
107 4 0 2 29.781 59.562 0.322 5.87 6 20.7 2.5
108 1 1 10 30.184 60.367 0.326 5.7 12 97.7 108.1
109 2 2 6 30.244 60.487 0.327 5.67 12 456.0 2346.7
110 4 0 -3 30.468 60.935 0.329 5.58 6 33.7 6.3
111 4 0 3 30.468 60.935 0.329 5.58 6 27.8 4.3
112 1 0 -11 31.092 62.184 0.335 5.33 6 41.2 9.0
113 1 0 11 31.092 62.184 0.335 5.33 6 88.8 41.9
114 3 0 -8 31.129 62.259 0.336 5.32 6 98.8 51.7
115 3 0 8 31.129 62.259 0.336 5.32 6 94.8 47.6
116 2 0 -10 31.157 62.313 0.336 5.31 6 431.5 983.4
117 2 0 10 31.157 62.313 0.336 5.31 6 9.8 0.5
118 3 1 -6 31.215 62.431 0.336 5.29 12 80.9 68.9
119 3 1 6 31.215 62.431 0.336 5.29 12 27.1 7.7
120 4 0 -4 31.414 62.828 0.338 5.21 6 22.8 2.7
121 4 0 4 31.414 62.828 0.338 5.21 6 402.5 840.3
122 2 1 -9 31.489 62.979 0.339 5.19 12 84.5 73.6
123 2 1 9 31.489 62.979 0.339 5.19 12 33.1 11.3
124 2 2 7 31.995 63.991 0.344 5.01 12 20.1 4.0
125 3 2 0 32.144 64.287 0.345 4.96 12 35.4 12.4
126 3 2 -1 32.276 64.551 0.347 4.91 12 29.7 8.6
127 3 2 1 32.276 64.551 0.347 4.91 12 11.8 1.4
128 4 0 -5 32.608 65.215 0.35 4.81 6 124.6 74.2
129 4 0 5 32.608 65.215 0.35 4.81 6 27.4 3.6
130 3 2 -2 32.671 65.341 0.35 4.79 12 17.3 2.9
131 3 2 2 32.671 65.341 0.35 4.79 12 76.7 56.1
132 3 1 -7 32.938 65.876 0.353 4.7 12 36.8 12.7
133 3 1 7 32.938 65.876 0.353 4.7 12 9.9 0.9
134 1 1 11 32.99 65.981 0.353 4.69 12 41.0 15.7
135 0 0 12 33.189 66.377 0.355 4.63 2 325.6 162.8
136 3 2 -3 33.323 66.646 0.357 4.59 12 20.9 4.0
137 3 2 3 33.323 66.646 0.357 4.59 12 5.5 0.3
138 3 0 -9 33.375 66.751 0.357 4.57 6 42.7 8.3
139 3 0 9 33.375 66.751 0.357 4.57 6 18.1 1.5
140 2 0 -11 33.918 67.837 0.362 4.42 6 19.8 1.7
141 2 0 11 33.918 67.837 0.362 4.42 6 36.5 5.9
142 2 2 8 33.954 67.908 0.363 4.41 12 19.1 3.2
143 2 1 -10 33.98 67.96 0.363 4.4 12 84.0 61.9
144 2 1 10 33.98 67.96 0.363 4.4 12 29.1 7.4
145 4 1 0 34.01 68.021 0.363 4.4 12 14.7 1.9
146 4 0 -6 34.036 68.073 0.363 4.39 6 8.2 0.3
147 4 0 6 34.036 68.073 0.363 4.39 6 24.3 2.6
148 1 0 -12 34.114 68.228 0.364 4.37 6 106.4 49.3
149 1 0 12 34.114 68.228 0.364 4.37 6 49.9 10.8
150 4 1 -1 34.139 68.278 0.364 4.36 12 39.9 13.8
151 4 1 1 34.139 68.278 0.364 4.36 12 6.8 0.4
152 3 2 -4 34.226 68.452 0.365 4.34 12 127.6 140.5
153 3 2 4 34.226 68.452 0.365 4.34 12 20.4 3.6
154 4 1 -2 34.523 69.046 0.368 4.26 12 62.8 33.4
155 4 1 2 34.523 69.046 0.368 4.26 12 49.8 21.1
156 3 1 -8 34.87 69.739 0.371 4.18 12 53.6 23.9
157 3 1 8 34.87 69.739 0.371 4.18 12 27.1 6.1
158 4 1 -3 35.159 70.317 0.374 4.11 12 16.7 2.3
159 4 1 3 35.159 70.317 0.374 4.11 12 25.3 5.2
160 3 2 -5 35.371 70.742 0.376 4.06 12 18.9 2.9
161 3 2 5 35.371 70.742 0.376 4.06 12 62.3 31.3
162 4 0 -7 35.689 71.378 0.379 3.99 6 25.1 2.5
163 4 0 7 35.689 71.378 0.379 3.99 6 81.5 26.3
164 3 0 -10 35.8 71.6 0.38 3.96 6 136.7 73.7
165 3 0 10 35.8 71.6 0.38 3.96 6 13.6 0.7
166 1 1 12 35.931 71.861 0.381 3.93 12 41.9 13.7
167 4 1 -4 36.04 72.08 0.382 3.91 12 34.9 9.5
168 4 1 4 36.04 72.08 0.382 3.91 12 26.1 5.3
169 2 2 9 36.111 72.221 0.383 3.9 12 18.3 2.6
170 2 1 -11 36.635 73.27 0.387 3.79 12 37.6 10.7
171 2 1 11 36.635 73.27 0.387 3.79 12 68.9 35.8
172 3 2 -6 36.749 73.499 0.388 3.77 12 0.8 0.0
173 3 2 6 36.749 73.499 0.388 3.77 12 19.7 2.9
174 2 0 -12 36.824 73.649 0.389 3.75 6 14.9 0.8
175 2 0 12 36.824 73.649 0.389 3.75 6 4.3 0.1
176 3 1 -9 37.003 74.006 0.391 3.72 12 28.7 6.1
177 3 1 9 37.003 74.006 0.391 3.72 12 69.4 35.7
178 4 1 -5 37.161 74.322 0.392 3.69 12 18.0 2.4
179 4 1 5 37.161 74.322 0.392 3.69 12 7.2 0.4
180 1 0 -13 37.261 74.522 0.393 3.67 6 13.4 0.7
181 1 0 13 37.261 74.522 0.393 3.67 6 65.5 15.7
182 4 0 -8 37.557 75.114 0.396 3.62 6 459.5 760.4
183 4 0 8 37.557 75.114 0.396 3.62 6 5.1 0.1
184 5 0 0 37.611 75.222 0.396 3.61 6 21.4 1.7
185 5 0 -1 37.734 75.468 0.397 3.59 6 32.2 3.7
186 5 0 1 37.734 75.468 0.397 3.59 6 6.1 0.1
187 5 0 -2 38.103 76.206 0.401 3.53 6 61.7 13.4
188 5 0 2 38.103 76.206 0.401 3.53 6 18.1 1.2
189 3 2 -7 38.353 76.707 0.403 3.49 12 49.3 16.9
190 3 2 7 38.353 76.707 0.403 3.49 12 46.6 15.1
191 3 0 -11 38.403 76.805 0.403 3.48 6 75.5 19.7
192 3 0 11 38.403 76.805 0.403 3.48 6 2.5 0.0
193 2 2 10 38.461 76.923 0.404 3.47 12 10.9 0.8
194 4 1 -6 38.515 77.03 0.404 3.46 12 27.8 5.3
195 4 1 6 38.515 77.03 0.404 3.46 12 31.1 6.7
196 5 0 -3 38.715 77.43 0.406 3.43 6 49.6 8.4
197 5 0 3 38.715 77.43 0.406 3.43 6 41.2 5.8
198 1 1 13 39.019 78.037 0.409 3.39 12 108.0 78.6
199 3 1 -10 39.335 78.669 0.411 3.34 12 34.2 7.8
200 3 1 10 39.335 78.669 0.411 3.34 12 80.8 43.4
201 3 3 0 39.363 78.727 0.412 3.34 6 16.3 0.9
202 2 1 -12 39.461 78.923 0.413 3.32 12 72.9 35.1
203 2 1 12 39.461 78.923 0.413 3.32 12 87.6 50.8
204 3 3 1 39.485 78.97 0.413 3.32 12 13.0 1.1
205 5 0 -4 39.568 79.135 0.413 3.31 6 4.6 0.1
206 5 0 4 39.568 79.135 0.413 3.31 6 14.9 0.7
207 4 0 -9 39.636 79.272 0.414 3.3 6 22.0 1.6
208 4 0 9 39.636 79.272 0.414 3.3 6 20.7 1.4
209 3 3 2 39.849 79.698 0.416 3.27 12 34.8 7.9
210 2 0 -13 39.888 79.777 0.416 3.27 6 71.7 16.7
211 2 0 13 39.888 79.777 0.416 3.27 6 12.8 0.5
212 4 1 -7 40.096 80.192 0.418 3.24 12 84.7 46.3
213 4 1 7 40.096 80.192 0.418 3.24 12 76.9 38.2
214 3 2 -8 40.178 80.357 0.419 3.23 12 53.0 18.0
215 3 2 8 40.178 80.357 0.419 3.23 12 57.8 21.5
216 4 2 0 40.231 80.463 0.419 3.23 12 6.7 0.3
217 4 2 -1 40.352 80.704 0.42 3.21 12 99.8 63.7
218 4 2 1 40.352 80.704 0.42 3.21 12 18.5 2.2
219 3 3 3 40.454 80.907 0.421 3.2 12 20.2 2.6
220 1 0 -14 40.556 81.112 0.422 3.19 6 56.2 10.0
221 1 0 14 40.556 81.112 0.422 3.19 6 118.8 44.8
222 5 0 -5 40.656 81.313 0.423 3.18 6 31.9 3.2
223 5 0 5 40.656 81.313 0.423 3.18 6 40.0 5.1
224 4 2 -2 40.714 81.428 0.423 3.17 12 11.9 0.9
225 4 2 2 40.714 81.428 0.423 3.17 12 410.7 1063.8
226 2 2 11 41.009 82.018 0.426 3.14 12 19.8 2.5
227 3 0 -12 41.192 82.384 0.427 3.12 6 19.9 1.2
228 3 0 12 41.192 82.384 0.427 3.12 6 55.9 9.7
229 3 3 4 41.297 82.594 0.428 3.11 12 4.1 0.1
230 4 2 -3 41.316 82.632 0.429 3.1 12 19.6 2.4
231 4 2 3 41.316 82.632 0.429 3.1 12 31.4 6.1
232 3 1 -11 41.869 83.738 0.433 3.05 12 102.7 64.0
233 3 1 11 41.869 83.738 0.433 3.05 12 42.2 10.8
234 4 1 -8 41.902 83.805 0.434 3.05 12 69.5 29.3
235 4 1 8 41.902 83.805 0.434 3.05 12 89.7 48.7
236 4 0 -10 41.926 83.853 0.434 3.05 6 12.9 0.5
237 4 0 10 41.926 83.853 0.434 3.05 6 367.3 408.7
238 5 0 -6 41.979 83.958 0.434 3.04 6 105.7 33.8
239 5 0 6 41.979 83.958 0.434 3.04 6 41.6 5.2
240 4 2 -4 42.156 84.312 0.436 3.02 12 359.3 776.7
241 4 2 4 42.156 84.312 0.436 3.02 12 18.9 2.2
242 3 2 -9 42.224 84.447 0.436 3.02 12 96.0 55.3
243 3 2 9 42.224 84.447 0.436 3.02 12 33.0 6.5
244 1 1 14 42.277 84.554 0.437 3.01 12 70.8 30.0
245 3 3 5 42.377 84.753 0.438 3.0 12 15.3 1.4
246 2 1 -13 42.473 84.946 0.438 3.0 12 25.4 3.9
247 2 1 13 42.473 84.946 0.438 3.0 12 45.6 12.4
248 5 1 0 42.812 85.624 0.441 2.97 12 35.9 7.6
249 5 1 -1 42.932 85.863 0.442 2.96 12 17.5 1.8
250 5 1 1 42.932 85.863 0.442 2.96 12 20.8 2.5
251 2 0 -14 43.133 86.267 0.444 2.94 6 3.1 0.0
252 2 0 14 43.133 86.267 0.444 2.94 6 295.0 254.9
253 0 0 15 43.176 86.353 0.444 2.94 2 5.9 0.0
254 4 2 -5 43.233 86.466 0.445 2.94 12 23.3 3.2
255 4 2 5 43.233 86.466 0.445 2.94 12 138.0 111.4
256 5 1 -2 43.29 86.58 0.445 2.93 12 19.5 2.2
257 5 1 2 43.29 86.58 0.445 2.93 12 11.5 0.8
258 5 0 -7 43.534 87.068 0.447 2.92 6 9.4 0.3
259 5 0 7 43.534 87.068 0.447 2.92 6 58.0 9.7
260 3 3 6 43.691 87.383 0.448 2.9 12 19.9 2.3
261 2 2 12 43.763 87.527 0.449 2.9 12 290.0 485.3
262 5 1 -3 43.887 87.774 0.45 2.89 12 54.4 17.0
263 5 1 3 43.887 87.774 0.45 2.89 12 25.2 3.6
264 4 1 -9 43.935 87.87 0.45 2.89 12 26.7 4.1
265 4 1 9 43.935 87.87 0.45 2.89 12 33.3 6.4
266 1 0 -15 44.031 88.062 0.451 2.88 6 122.5 43.0
267 1 0 15 44.031 88.062 0.451 2.88 6 35.7 3.6
268 3 0 -13 44.183 88.367 0.452 2.87 6 62.4 11.1
269 3 0 13 44.183 88.367 0.452 2.87 6 142.6 58.2
270 4 0 -11 44.436 88.872 0.454 2.86 6 9.7 0.3
271 4 0 11 44.436 88.872 0.454 2.86 6 24.9 1.8
272 3 2 -10 44.493 88.986 0.455 2.86 12 114.4 74.4
273 3 2 10 44.493 88.986 0.455 2.86 12 34.2 6.7
274 4 2 -6 44.545 89.091 0.455 2.85 12 17.8 1.8
275 4 2 6 44.545 89.091 0.455 2.85 12 6.0 0.2
276 3 1 -12 44.617 89.235 0.456 2.85 12 81.7 37.8
277 3 1 12 44.617 89.235 0.456 2.85 12 94.9 51.0
278 5 1 -4 44.722 89.443 0.457 2.84 12 74.6 31.5
279 5 1 4 44.722 89.443 0.457 2.84 12 35.7 7.2
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 0 3 7.866 15.731 5.62867 198.2 1.8 1.8 5.6
2 1 0 3 10.566 21.133 4.20059 136.7 1.2 1.2 5.6
3 1 0 4 12.681 25.363 3.50881 438.8 4.0 4.0 5.6
4 1 1 2 13.312 26.624 3.3453 298.0 2.7 2.7 5.6
5 2 0 1 14.379 28.759 3.10168 140.0 1.3 1.3 5.6
6 2 0 2 15.106 30.212 2.9557 11087.5 100.0 100.0 5.6
7 0 0 6 15.884 31.769 2.81433 3069.7 27.7 27.6 5.6
8 2 0 4 17.745 35.489 2.52738 3213.4 29.0 28.8 5.7
9 2 0 5 19.517 39.034 2.30562 495.5 4.5 4.4 5.7
10 2 1 2 19.608 39.215 2.29539 151.6 1.4 1.4 5.7
11 2 1 3 20.532 41.065 2.19618 120.8 1.1 1.1 5.7
12 3 0 2 22.171 44.342 2.04118 154.0 1.4 1.4 5.7
13 1 1 7 22.517 45.034 2.01139 163.4 1.5 1.5 5.7
14 1 0 8 22.632 45.263 2.00175 130.5 1.2 1.2 5.7
15 1 1 8 24.945 49.89 1.8264 157.9 1.4 1.4 5.7
16 2 2 0 25.013 50.026 1.82175 3753.6 33.9 33.2 5.7
17 2 1 6 25.044 50.089 1.81962 271.9 2.5 2.4 5.7
18 1 0 9 25.36 50.721 1.79842 122.2 1.1 1.1 5.8
19 2 0 8 26.044 52.087 1.75441 2862.2 25.8 25.2 5.8
20 2 2 3 26.386 52.772 1.73323 204.3 1.8 1.8 5.8
21 3 1 4 28.452 56.903 1.61682 148.0 1.3 1.3 5.8
22 3 0 7 29.068 58.136 1.58544 122.4 1.1 1.1 5.8
23 4 0 2 29.781 59.562 1.55084 1498.9 13.5 13.1 5.8
24 2 2 6 30.244 60.487 1.52931 2346.7 21.2 20.5 5.8
25 2 0 10 31.157 62.313 1.48882 1083.2 9.8 9.4 5.8
26 4 0 4 31.414 62.828 1.47785 843.0 7.6 7.3 5.9
27 0 0 12 33.189 66.377 1.40717 162.8 1.5 1.4 5.9
28 3 2 4 34.226 68.452 1.36948 144.1 1.3 1.2 5.9
29 4 0 8 37.557 75.114 1.26369 760.5 6.9 6.5 6.0
30 4 2 2 40.714 81.428 1.18089 1063.8 9.6 8.9 6.1
31 4 0 10 41.926 83.853 1.15281 487.2 4.4 4.1 6.1
32 4 2 4 42.156 84.312 1.14769 778.9 7.0 6.5 6.1
33 2 0 14 43.133 86.267 1.12664 254.9 2.3 2.1 6.1
34 4 2 5 43.233 86.466 1.12456 114.5 1.0 0.9 6.1
35 2 2 12 43.763 87.527 1.11363 485.3 4.4 4.0 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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