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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CALZIRTITE
2, t-calzirtite, DF
Ca(2)Zr(5)Ti(2)O(16)
Tetragonal * I4(1)/acd Z = 8
R =0.031 NR =112
10 .11 .1992
Ref.Str.:
Rossel H.J. (1982)
* Acta Cryst., B38, 593-595
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 15.2203 alpha = 90.0
b = 15.2203 beta = 90.0
c = 10.1224 gamma = 90.0
Unit cell volume (cub. angs.) = 2344.93
Molar volume ( cub.cm/mol.) = 176.55
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.012 0.262 0.125 0.0 Zr = 0.43, Ti = 0.07
2 0.1688 0.4188 0.125 0.0 Ti = 0.93, Zr = 0.07
3 0.3325 0.5825 0.125 0.0 Ca = 1.00
4 0.9822 0.5884 0.1104 0.0 Zr = 1.00
5 0.25 0.9638 0.0 0.0 O = 1.00
6 0.25 0.1831 0.0 0.0 O = 1.00
7 0.0784 0.9921 0.9555 0.0 O = 1.00
8 0.1114 0.3323 0.0013 0.0 O = 1.00
9 0.0651 0.1694 0.9956 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.012 0.262 0.125
2 2 0.1688 0.4188 0.125
3 3 0.3325 0.5825 0.125
4 4 0.9822 0.5884 0.1104
5 5 0.25 0.9638 0.0
6 6 0.25 0.1831 0.0
7 7 0.0784 0.9921 0.9555
8 8 0.1114 0.3323 0.0013
9 9 0.0651 0.1694 0.9956
10 1 0.988 0.738 0.875
11 2 0.8312 0.5812 0.875
12 3 0.6675 0.4175 0.875
13 4 0.0178 0.4116 0.8896
14 5 0.75 0.0362 0.0
15 6 0.75 0.8169 0.0
16 7 0.9216 0.0079 0.0445
17 8 0.8886 0.6677 0.9987
18 9 0.9349 0.8306 0.0044
19 1 0.512 0.262 0.375
20 2 0.6688 0.4188 0.375
21 3 0.8325 0.5825 0.375
22 4 0.4822 0.5884 0.3896
23 5 0.75 0.9638 0.5
24 6 0.75 0.1831 0.5
25 7 0.5784 0.9921 0.5445
26 8 0.6114 0.3323 0.4987
27 9 0.5651 0.1694 0.5044
28 1 0.488 0.738 0.625
29 2 0.3312 0.5812 0.625
30 3 0.1675 0.4175 0.625
31 4 0.5178 0.4116 0.6104
32 5 0.25 0.0362 0.5
33 6 0.25 0.8169 0.5
34 7 0.4216 0.0079 0.4555
35 8 0.3886 0.6677 0.5013
36 9 0.4349 0.8306 0.4956
37 1 0.012 0.762 0.875
38 2 0.1688 0.9188 0.875
39 3 0.3325 0.0825 0.875
40 4 0.9822 0.0884 0.8896
41 5 0.25 0.4638 0.0
42 6 0.25 0.6831 0.0
43 7 0.0784 0.4921 0.0445
44 8 0.1114 0.8323 0.9987
45 9 0.0651 0.6694 0.0044
46 1 0.988 0.238 0.125
47 2 0.8312 0.0812 0.125
48 3 0.6675 0.9175 0.125
49 4 0.0178 0.9116 0.1104
50 5 0.75 0.5362 0.0
51 6 0.75 0.3169 0.0
52 7 0.9216 0.5079 0.9555
53 8 0.8886 0.1677 0.0013
54 9 0.9349 0.3306 0.9956
55 1 0.512 0.762 0.625
56 2 0.6688 0.9188 0.625
57 3 0.8325 0.0825 0.625
58 4 0.4822 0.0884 0.6104
59 5 0.75 0.4638 0.5
60 6 0.75 0.6831 0.5
61 7 0.5784 0.4921 0.4555
62 8 0.6114 0.8323 0.5013
63 9 0.5651 0.6694 0.4956
64 1 0.488 0.238 0.375
65 2 0.3312 0.0812 0.375
66 3 0.1675 0.9175 0.375
67 4 0.5178 0.9116 0.3896
68 5 0.25 0.5362 0.5
69 6 0.25 0.3169 0.5
70 7 0.4216 0.5079 0.5445
71 8 0.3886 0.1677 0.4987
72 9 0.4349 0.3306 0.5044
73 1 0.988 0.262 0.625
74 2 0.8312 0.4188 0.625
75 3 0.6675 0.5825 0.625
76 4 0.0178 0.5884 0.6104
77 7 0.9216 0.9921 0.4555
78 8 0.8886 0.3323 0.5013
79 9 0.9349 0.1694 0.4956
80 1 0.012 0.738 0.375
81 2 0.1688 0.5812 0.375
82 3 0.3325 0.4175 0.375
83 4 0.9822 0.4116 0.3896
84 7 0.0784 0.0079 0.5445
85 8 0.1114 0.6677 0.4987
86 9 0.0651 0.8306 0.5044
87 1 0.488 0.262 0.875
88 2 0.3312 0.4188 0.875
89 3 0.1675 0.5825 0.875
90 4 0.5178 0.5884 0.8896
91 7 0.4216 0.9921 0.0445
92 8 0.3886 0.3323 0.9987
93 9 0.4349 0.1694 0.0044
94 1 0.512 0.738 0.125
95 2 0.6688 0.5812 0.125
96 3 0.8325 0.4175 0.125
97 4 0.4822 0.4116 0.1104
98 7 0.5784 0.0079 0.9555
99 8 0.6114 0.6677 0.0013
100 9 0.5651 0.8306 0.9956
101 1 0.988 0.762 0.375
102 2 0.8312 0.9188 0.375
103 3 0.6675 0.0825 0.375
104 4 0.0178 0.0884 0.3896
105 7 0.9216 0.4921 0.5445
106 8 0.8886 0.8323 0.4987
107 9 0.9349 0.6694 0.5044
108 1 0.012 0.238 0.625
109 2 0.1688 0.0812 0.625
110 3 0.3325 0.9175 0.625
111 4 0.9822 0.9116 0.6104
112 7 0.0784 0.5079 0.4555
113 8 0.1114 0.1677 0.5013
114 9 0.0651 0.3306 0.4956
115 1 0.488 0.762 0.125
116 2 0.3312 0.9188 0.125
117 3 0.1675 0.0825 0.125
118 4 0.5178 0.0884 0.1104
119 7 0.4216 0.4921 0.9555
120 8 0.3886 0.8323 0.0013
121 9 0.4349 0.6694 0.9956
122 1 0.512 0.238 0.875
123 2 0.6688 0.0812 0.875
124 3 0.8325 0.9175 0.875
125 4 0.4822 0.9116 0.8896
126 7 0.5784 0.5079 0.0445
127 8 0.6114 0.1677 0.9987
128 9 0.5651 0.3306 0.0044
129 4 0.1616 0.2322 0.8604
130 4 0.3384 0.7678 0.3604
131 5 0.7862 0.5 0.75
132 5 0.7138 0.5 0.25
133 6 0.5669 0.5 0.75
134 6 0.9331 0.5 0.25
135 7 0.7579 0.3284 0.7055
136 7 0.7421 0.6716 0.2055
137 8 0.4177 0.3614 0.7513
138 8 0.0823 0.6386 0.2513
139 9 0.5806 0.3151 0.7456
140 9 0.9194 0.6849 0.2456
141 4 0.3384 0.2678 0.6396
142 4 0.1616 0.7322 0.1396
143 5 0.7138 0.0 0.75
144 5 0.7862 0.0 0.25
145 6 0.9331 0.0 0.75
146 6 0.5669 0.0 0.25
147 7 0.7421 0.1716 0.7945
148 7 0.7579 0.8284 0.2945
149 8 0.0823 0.1386 0.7487
150 8 0.4177 0.8614 0.2487
151 9 0.9194 0.1849 0.7544
152 9 0.5806 0.8151 0.2544
153 4 0.6616 0.2322 0.6396
154 4 0.8384 0.7678 0.1396
155 5 0.2862 0.5 0.75
156 5 0.2138 0.5 0.25
157 6 0.0669 0.5 0.75
158 6 0.4331 0.5 0.25
159 7 0.2579 0.3284 0.7945
160 7 0.2421 0.6716 0.2945
161 8 0.9177 0.3614 0.7487
162 8 0.5823 0.6386 0.2487
163 9 0.0806 0.3151 0.7544
164 9 0.4194 0.6849 0.2544
165 4 0.8384 0.2678 0.8604
166 4 0.6616 0.7322 0.3604
167 5 0.2138 0.0 0.75
168 5 0.2862 0.0 0.25
169 6 0.4331 0.0 0.75
170 6 0.0669 0.0 0.25
171 7 0.2421 0.1716 0.7055
172 7 0.2579 0.8284 0.2055
173 8 0.5823 0.1386 0.7513
174 8 0.9177 0.8614 0.2513
175 9 0.4194 0.1849 0.7456
176 9 0.0806 0.8151 0.2456
177 4 0.1616 0.2678 0.3604
178 4 0.3384 0.7322 0.8604
179 7 0.7579 0.1716 0.2055
180 7 0.7421 0.8284 0.7055
181 8 0.4177 0.1386 0.2513
182 8 0.0823 0.8614 0.7513
183 9 0.5806 0.1849 0.2456
184 9 0.9194 0.8151 0.7456
185 4 0.3384 0.2322 0.1396
186 4 0.1616 0.7678 0.6396
187 7 0.7421 0.3284 0.2945
188 7 0.7579 0.6716 0.7945
189 8 0.0823 0.3614 0.2487
190 8 0.4177 0.6386 0.7487
191 9 0.9194 0.3151 0.2544
192 9 0.5806 0.6849 0.7544
193 4 0.6616 0.2678 0.1396
194 4 0.8384 0.7322 0.6396
195 7 0.2579 0.1716 0.2945
196 7 0.2421 0.8284 0.7945
197 8 0.9177 0.1386 0.2487
198 8 0.5823 0.8614 0.7487
199 9 0.0806 0.1849 0.2544
200 9 0.4194 0.8151 0.7544
201 4 0.8384 0.2322 0.3604
202 4 0.6616 0.7678 0.8604
203 7 0.2421 0.3284 0.2055
204 7 0.2579 0.6716 0.7055
205 8 0.5823 0.3614 0.2513
206 8 0.9177 0.6386 0.7513
207 9 0.4194 0.3151 0.2456
208 9 0.0806 0.6849 0.7456
X-ray density (g/cm cub.) = 5.03
MU (1/cm) = 861.155 Mass attenuation coefficient (cm**2/g) = 171.23
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr ,Ti 2.616 6
2.2364 8
2.0869 9
2.0452 9
2.2364 8
2.0869 9
2.0452 9
2 Ti ,Zr 2.616 6
2.016 8
1.8967 5
1.9498 7
1.8967 5
2.016 8
1.9498 7
3 Ca 2.88 8
2.538 5
2.3499 6
2.5838 7
2.4278 9
2.538 5
2.3499 6
2.5838 7
2.4278 9
4 Zr 2.616 7
2.1828 8
2.1765 7
2.0648 9
2.1933 7
2.0894 6
2.2224 8
2.2235 9
5 O 3.264 8
2.6851 7
2.908 8
2.6851 7
2.908 8
2.6478 5
2.6478 5
2.9306 7
2.9306 7
6 O 3.264 8
3.0995 8
2.8223 9
3.0995 8
2.8223 9
3.0385 7
2.9886 7
2.9886 7
3.0385 7
7 O 3.264 9
2.6851 5
2.7364 9
2.5622 7
2.5217 8
3.0385 6
3.059 8
2.9306 5
2.9886 6
2.8694 8
8 O 3.264 9
3.0995 6
2.5782 9
2.908 5
2.5217 7
2.6871 9
3.059 7
2.5562 9
2.5814 8
2.8694 7
9 O 3.264 7
2.8223 6
2.7364 7
2.5782 8
2.6871 8
3.1539 9
2.5562 8
2.6408 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 2 0 0 6.75 13.5 0.066 141.81 4 313.7 1015.4
2 2 1 1 9.111 18.223 0.089 76.83 16 45.0 45.4
3 2 2 0 9.568 19.136 0.093 69.46 4 72.7 26.7
4 1 1 2 11.262 22.524 0.109 49.54 8 183.0 241.5
5 2 0 2 12.254 24.508 0.119 41.52 8 173.3 181.4
6 3 2 1 13.272 26.544 0.128 35.09 16 119.2 145.1
7 4 0 0 13.596 27.192 0.131 33.35 4 136.3 45.1
8 3 1 2 14.86 29.72 0.143 27.6 16 226.2 410.7
9 4 1 1 14.946 29.893 0.144 27.25 16 244.0 472.2
10 4 2 0 15.237 30.475 0.147 26.15 8 200.0 152.1
11 4 0 2 17.103 34.206 0.164 20.37 8 95.1 26.8
12 2 1 3 17.21 34.42 0.165 20.1 16 21.4 2.7
13 3 3 2 17.795 35.59 0.171 18.68 8 1727.6 8111.8
14 4 3 1 17.869 35.737 0.172 18.51 16 64.0 22.1
15 4 2 2 18.464 36.928 0.177 17.23 16 5.5 0.2
16 5 2 1 19.182 38.365 0.184 15.84 16 160.5 118.7
17 4 4 0 19.417 38.834 0.186 15.42 4 164.2 30.2
18 3 2 3 19.838 39.677 0.19 14.7 16 0.8 0.0
19 5 1 2 20.358 40.717 0.194 13.88 16 32.5 4.3
20 6 0 0 20.647 41.294 0.197 13.45 4 996.2 970.8
21 0 0 4 20.699 41.398 0.198 13.37 2 1057.7 544.1
22 4 1 3 21.048 42.096 0.201 12.88 16 74.1 20.6
23 6 1 1 21.606 43.213 0.206 12.15 16 128.8 58.6
24 6 2 0 21.819 43.638 0.208 11.88 8 214.2 79.3
25 2 0 4 21.869 43.738 0.208 11.82 8 167.6 48.3
26 5 3 2 22.679 45.357 0.216 10.89 16 195.8 121.5
27 5 4 1 22.739 45.478 0.216 10.83 16 151.5 72.3
28 2 2 4 22.991 45.983 0.218 10.56 8 97.6 14.6
29 6 0 2 23.23 46.459 0.22 10.31 8 0.7 0.0
30 4 3 3 23.313 46.625 0.221 10.23 16 171.0 87.0
31 3 1 4 23.537 47.073 0.223 10.01 16 252.2 185.3
32 6 3 1 23.829 47.658 0.226 9.74 16 28.3 2.3
33 6 2 2 24.303 48.605 0.23 9.31 16 26.4 1.9
34 5 2 3 24.383 48.766 0.231 9.24 16 337.6 306.4
35 6 4 0 25.073 50.147 0.237 8.67 8 185.6 43.5
36 4 0 4 25.118 50.237 0.237 8.64 8 157.0 31.0
37 7 2 1 25.904 51.808 0.244 8.05 16 124.2 36.1
38 4 2 4 26.133 52.266 0.246 7.89 16 50.6 5.9
39 6 1 3 26.426 52.852 0.249 7.69 16 216.5 104.9
40 5 5 2 26.844 53.689 0.252 7.42 8 27.3 0.8
41 7 1 2 26.844 53.689 0.252 7.42 16 202.4 88.5
42 6 4 2 27.332 54.665 0.257 7.13 16 213.1 94.1
43 5 4 3 27.406 54.813 0.257 7.08 16 315.1 204.6
44 2 1 5 27.448 54.897 0.258 7.06 16 33.4 2.3
45 5 1 4 27.606 55.212 0.259 6.97 16 35.8 2.6
46 6 5 1 27.867 55.734 0.261 6.82 16 175.8 61.3
47 8 0 0 28.043 56.087 0.263 6.72 4 32.2 0.5
48 6 3 3 28.364 56.727 0.266 6.55 16 26.1 1.3
49 7 3 2 28.763 57.526 0.269 6.35 16 19.0 0.7
50 7 4 1 28.814 57.628 0.269 6.32 16 323.9 193.0
51 8 1 1 28.814 57.628 0.269 6.32 16 202.7 75.6
52 8 2 0 28.987 57.974 0.271 6.24 8 132.5 15.9
53 4 4 4 29.028 58.055 0.271 6.22 8 255.4 59.0
54 3 2 5 29.341 58.682 0.274 6.07 16 163.2 47.0
55 5 3 4 29.492 58.983 0.275 6.0 16 193.4 65.3
56 6 6 0 29.911 59.823 0.279 5.81 4 1666.0 1173.4
57 6 0 4 29.951 59.902 0.279 5.79 8 1746.6 2571.9
58 8 0 2 30.15 60.299 0.281 5.71 8 154.8 19.9
59 7 2 3 30.219 60.438 0.281 5.68 16 132.0 28.8
60 4 1 5 30.259 60.517 0.282 5.66 16 131.0 28.3
61 8 3 1 30.652 61.305 0.285 5.5 16 116.6 21.8
62 6 2 4 30.858 61.716 0.287 5.42 16 261.7 108.1
63 8 2 2 31.053 62.106 0.288 5.35 16 14.2 0.3
64 8 4 0 31.711 63.422 0.294 5.11 8 53.1 2.1
65 6 5 3 32.008 64.017 0.296 5.0 16 211.2 64.9
66 4 3 5 32.047 64.093 0.297 4.99 16 102.5 15.3
67 7 5 2 32.38 64.761 0.299 4.88 16 95.8 13.0
68 1 1 6 32.457 64.913 0.3 4.85 8 79.9 4.5
69 7 4 3 32.883 65.765 0.303 4.72 16 276.5 105.0
70 8 1 3 32.883 65.765 0.303 4.72 16 193.6 51.5
71 2 0 6 32.892 65.784 0.304 4.72 8 400.4 110.0
72 5 2 5 32.92 65.841 0.304 4.71 16 235.0 75.7
73 7 1 4 33.062 66.123 0.305 4.67 16 62.9 5.4
74 7 6 1 33.296 66.593 0.307 4.6 16 156.4 32.7
75 9 2 1 33.296 66.593 0.307 4.6 16 259.8 90.3
76 6 4 4 33.493 66.986 0.308 4.54 16 110.1 16.0
77 8 4 2 33.68 67.359 0.31 4.49 16 4.6 0.0
78 9 1 2 34.107 68.214 0.313 4.37 16 252.8 81.2
79 8 5 1 34.153 68.307 0.314 4.36 16 394.4 197.3
80 3 1 6 34.181 68.363 0.314 4.35 16 184.4 43.0
81 8 3 3 34.596 69.193 0.317 4.24 16 75.1 7.0
82 6 1 5 34.633 69.267 0.318 4.23 16 93.8 10.9
83 7 3 4 34.771 69.542 0.319 4.2 16 210.9 54.4
84 4 0 6 35.448 70.896 0.324 4.04 8 281.9 46.7
85 5 4 5 35.475 70.95 0.324 4.03 16 15.6 0.3
86 9 3 2 35.793 71.586 0.327 3.96 16 1130.4 1473.9
87 9 4 1 35.838 71.677 0.327 3.95 16 213.6 52.5
88 3 3 6 35.866 71.731 0.328 3.95 8 1245.5 891.0
89 8 6 0 35.992 71.984 0.329 3.92 8 139.8 11.2
90 10 0 0 35.992 71.984 0.329 3.92 4 187.2 10.0
91 8 0 4 36.028 72.057 0.329 3.91 8 129.8 9.6
92 4 2 6 36.281 72.563 0.331 3.86 16 40.5 1.8
93 6 3 5 36.308 72.617 0.331 3.86 16 0.6 0.0
94 10 1 1 36.668 73.336 0.334 3.78 16 211.7 49.3
95 10 2 0 36.821 73.642 0.335 3.75 8 175.8 16.9
96 8 2 4 36.857 73.713 0.335 3.75 16 39.3 1.7
97 7 6 3 37.098 74.197 0.337 3.7 16 142.8 22.0
98 9 2 3 37.098 74.197 0.337 3.7 16 146.1 23.0
99 7 7 2 37.446 74.893 0.34 3.64 8 157.9 13.2
100 5 1 6 37.518 75.036 0.34 3.63 16 18.9 0.4
101 6 6 4 37.678 75.356 0.342 3.6 8 870.7 396.9
102 8 6 2 37.856 75.711 0.343 3.57 16 43.1 1.9
103 10 0 2 37.856 75.711 0.343 3.57 8 44.1 1.0
104 8 5 3 37.918 75.836 0.344 3.56 16 321.0 106.7
105 7 2 5 37.953 75.907 0.344 3.55 16 354.7 130.0
106 7 5 4 38.086 76.173 0.345 3.53 16 17.5 0.3
107 10 3 1 38.308 76.615 0.347 3.49 16 66.7 4.5
108 10 2 2 38.67 77.339 0.349 3.44 16 50.3 2.5
109 9 5 2 39.075 78.149 0.352 3.38 16 164.9 26.7
110 8 7 1 39.119 78.237 0.353 3.37 16 213.3 44.7
111 5 3 6 39.145 78.29 0.353 3.37 16 129.2 16.4
112 2 1 7 39.224 78.448 0.353 3.36 16 94.1 8.6
113 10 4 0 39.268 78.536 0.354 3.35 8 184.2 16.6
114 8 4 4 39.303 78.606 0.354 3.35 16 23.3 0.5
115 9 4 3 39.54 79.079 0.356 3.31 16 94.3 8.6
116 6 0 6 39.549 79.097 0.356 3.31 8 54.7 1.4
117 6 5 5 39.575 79.15 0.356 3.31 16 32.8 1.0
118 9 1 4 39.706 79.412 0.357 3.29 16 191.3 35.1
119 9 6 1 39.925 79.849 0.359 3.26 16 58.5 3.2
120 10 1 3 40.344 80.688 0.362 3.21 16 378.6 134.0
121 6 2 6 40.353 80.705 0.362 3.21 16 251.3 59.0
122 7 4 5 40.379 80.757 0.362 3.21 16 196.7 36.1
123 8 1 5 40.379 80.757 0.362 3.21 16 49.4 2.3
124 3 2 7 40.832 81.663 0.365 3.16 16 43.5 1.7
125 10 4 2 41.083 82.167 0.367 3.13 16 23.5 0.5
126 9 3 4 41.309 82.618 0.369 3.11 16 52.7 2.5
127 10 5 1 41.526 83.052 0.371 3.08 16 260.8 61.0
128 11 2 1 41.526 83.052 0.371 3.08 16 394.2 139.4
129 4 1 7 41.63 83.26 0.371 3.07 16 249.7 55.8
130 8 8 0 41.673 83.346 0.372 3.07 4 3.3 0.0
131 10 3 3 41.941 83.883 0.374 3.04 16 7.3 0.0
132 8 3 5 41.976 83.952 0.374 3.04 16 70.8 4.4
133 11 1 2 42.279 84.557 0.376 3.01 16 79.3 5.5
134 5 5 6 42.348 84.696 0.377 3.01 8 81.9 2.9
135 7 1 6 42.348 84.696 0.377 3.01 16 110.8 10.7
136 8 7 3 42.736 85.473 0.379 2.97 16 62.1 3.3
137 6 4 6 42.745 85.49 0.379 2.97 16 274.0 65.0
138 4 3 7 43.22 86.439 0.383 2.94 16 58.7 2.9
139 10 6 0 43.262 86.525 0.383 2.93 8 66.5 1.9
140 8 6 4 43.297 86.594 0.383 2.93 16 31.9 0.9
141 10 0 4 43.297 86.594 0.383 2.93 8 114.2 5.6
142 9 6 3 43.53 87.059 0.385 2.92 16 54.3 2.5
143 9 7 2 43.866 87.731 0.387 2.89 16 73.8 4.6
144 11 3 2 43.866 87.731 0.387 2.89 16 30.2 0.8
145 11 4 1 43.909 87.817 0.388 2.89 16 50.8 2.2
146 7 3 6 43.935 87.869 0.388 2.89 16 7.1 0.0
147 5 2 7 44.012 88.024 0.388 2.88 16 6.0 0.0
148 10 2 4 44.089 88.179 0.389 2.88 16 133.2 14.9
149 7 6 5 44.356 88.712 0.391 2.86 16 46.9 1.8
150 9 2 5 44.356 88.712 0.391 2.86 16 225.3 42.3
151 9 5 4 44.485 88.971 0.392 2.86 16 130.4 14.1
152 12 0 0 44.847 89.693 0.394 2.84 4 1092.1 246.1
153 0 0 8 44.984 89.969 0.395 2.83 2 1314.7 177.9
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 2 0 0 6.75 13.5 7.61015 1015.4 12.5 12.7 5.6
2 1 1 2 11.262 22.524 4.58003 241.5 3.0 3.0 5.6
3 2 0 2 12.254 24.508 4.2143 181.4 2.2 2.3 5.6
4 3 2 1 13.272 26.544 3.89613 145.1 1.8 1.8 5.6
5 3 1 2 14.86 29.72 3.48778 410.7 5.1 5.1 5.6
6 4 1 1 14.946 29.893 3.46805 472.2 5.8 5.9 5.6
7 4 2 0 15.237 30.475 3.40336 152.1 1.9 1.9 5.6
8 3 3 2 17.795 35.59 2.92679 8111.8 100.0 100.0 5.7
9 5 2 1 19.182 38.365 2.72222 118.7 1.5 1.5 5.7
10 6 0 0 20.647 41.294 2.53672 970.8 12.0 11.9 5.7
11 0 0 4 20.699 41.398 2.5306 544.1 6.7 6.7 5.7
12 5 3 2 22.679 45.357 2.3199 121.5 1.5 1.5 5.7
13 4 3 3 23.313 46.625 2.26019 87.0 1.1 1.1 5.7
14 3 1 4 23.537 47.073 2.23987 185.3 2.3 2.3 5.7
15 5 2 3 24.383 48.766 2.16665 306.4 3.8 3.7 5.7
16 6 1 3 26.426 52.852 2.00985 104.9 1.3 1.3 5.8
17 7 1 2 26.844 53.689 1.98078 88.5 1.1 1.1 5.8
18 6 4 2 27.332 54.665 1.94806 94.1 1.2 1.1 5.8
19 5 4 3 27.406 54.813 1.94322 204.6 2.5 2.5 5.8
20 7 4 1 28.814 57.628 1.85585 268.5 3.3 3.2 5.8
21 6 6 0 29.911 59.823 1.79373 1173.4 14.5 14.1 5.8
22 6 0 4 29.951 59.902 1.79156 2571.9 31.7 30.8 5.8
23 6 2 4 30.858 61.716 1.74389 108.1 1.3 1.3 5.8
24 2 0 6 32.892 65.784 1.64708 342.1 4.2 4.1 5.9
25 9 2 1 33.296 66.593 1.62935 123.0 1.5 1.5 5.9
26 9 1 2 34.107 68.214 1.59514 81.2 1.0 1.0 5.9
27 8 5 1 34.153 68.307 1.59324 240.3 3.0 2.8 5.9
28 9 3 2 35.793 71.586 1.52936 1473.9 18.2 17.3 5.9
29 3 3 6 35.866 71.731 1.52668 943.5 11.6 11.1 5.9
30 6 6 4 37.678 75.356 1.46339 396.9 4.9 4.6 6.0
31 8 5 3 37.918 75.836 1.45552 106.7 1.3 1.2 6.0
32 7 2 5 37.953 75.907 1.45436 130.0 1.6 1.5 6.0
33 10 1 3 40.344 80.688 1.38168 193.0 2.4 2.2 6.1
34 11 2 1 41.526 83.052 1.3492 200.5 2.5 2.3 6.1
35 12 0 0 44.847 89.693 1.26836 246.1 3.0 2.8 6.2
36 0 0 8 44.984 89.969 1.2653 177.9 2.2 2.0 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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