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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CARACOLITE
2
Na(3)Pb(2)[SO(4)](3)Cl
Hexagonal P 6(3)/m Z = 2
P6(3)/m
7 .4 .1992
Ref.Str.:
Schneider W. (1967)
* Neues Jb. Miner., Mh., 284-289
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.81 alpha = 90.0
b = 9.81 beta = 90.0
c = 7.14 gamma = 120.0
Unit cell volume (cub. angs.) = 595.07
Molar volume ( cub.cm/mol.) = 179.22
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.991 2.9 Na = 1.00
2 0.0097 0.2553 0.25 2.0 Pb = 0.65, Na = 0.35
3 0.412 0.381 0.25 0.9 S = 1.00
4 0.356 0.271 0.429 3.5 O = 1.00
5 0.579 0.46 0.25 1.5 O = 1.00
6 0.375 0.515 0.25 3.5 O = 1.00
7 0.0 0.0 0.0 4.8 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.991
2 2 0.0097 0.2553 0.25
3 3 0.412 0.381 0.25
4 4 0.356 0.271 0.429
5 5 0.579 0.46 0.25
6 6 0.375 0.515 0.25
7 7 0.0 0.0 0.0
8 2 0.7447 0.7544 0.25
9 2 0.2456 0.9903 0.25
10 3 0.619 0.031 0.25
11 3 0.969 0.588 0.25
12 4 0.729 0.085 0.429
13 4 0.915 0.644 0.429
14 5 0.54 0.119 0.25
15 5 0.881 0.421 0.25
16 6 0.485 0.86 0.25
17 6 0.14 0.625 0.25
18 1 0.6667 0.3333 0.491
19 2 0.9903 0.7447 0.75
20 3 0.588 0.619 0.75
21 4 0.644 0.729 0.929
22 5 0.421 0.54 0.75
23 6 0.625 0.485 0.75
24 7 0.0 0.0 0.5
25 2 0.2553 0.2456 0.75
26 2 0.7544 0.0097 0.75
27 3 0.381 0.969 0.75
28 3 0.031 0.412 0.75
29 4 0.271 0.915 0.929
30 4 0.085 0.356 0.929
31 5 0.46 0.881 0.75
32 5 0.119 0.579 0.75
33 6 0.515 0.14 0.75
34 6 0.86 0.375 0.75
35 1 0.3333 0.6667 0.509
36 4 0.356 0.271 0.071
37 4 0.729 0.085 0.071
38 4 0.915 0.644 0.071
39 1 0.6667 0.3333 0.009
40 4 0.644 0.729 0.571
41 4 0.271 0.915 0.571
42 4 0.085 0.356 0.571
X-ray density (g/cm cub.) = 4.45
MU (1/cm) = 615.85 Mass attenuation coefficient (cm**2/g) = 138.363
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.808 6
2.5319 6
2.5314 6
2.5312 6
2.513 5
2.5125 5
2.5124 5
2 Pb ,Na 3.144 5
2.7215 4
2.5076 5
2.4586 4
2.7215 4
2.4586 4
3 S 1.98 4
1.5833 4
1.4195 5
1.5287 6
1.5833 4
4 O 3.264 4
2.4085 5
2.6366 6
3.1316 5
2.5561 4
5 O 3.264 7
2.4085 4
2.3186 6
3.1316 4
3.1714 5
3.1714 5
2.4085 4
3.1316 4
6 O 3.264 5
2.6366 4
2.3186 5
2.9944 6
2.9944 6
2.6366 4
7 Cl 1.944 0
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 5.202 10.404 0.059 240.32 6 67.1 1831.0
2 1 0 1 8.101 16.202 0.091 97.76 12 12.8 54.0
3 1 1 0 9.035 18.07 0.102 78.17 6 97.1 1247.9
4 2 0 0 10.447 20.895 0.118 57.92 6 35.7 125.4
5 1 1 1 10.983 21.967 0.124 52.2 12 105.6 1972.6
6 2 0 1 12.181 24.362 0.137 42.05 12 1.7 0.4
7 0 0 2 12.46 24.921 0.14 40.09 2 326.7 2416.5
8 1 0 2 13.535 27.07 0.152 33.67 12 39.2 175.2
9 1 2 0 13.88 27.759 0.156 31.92 6 37.7 76.8
10 2 1 0 13.88 27.759 0.156 31.92 6 122.1 805.7
11 1 2 1 15.25 30.499 0.171 26.11 12 182.9 2957.8
12 2 1 1 15.25 30.499 0.171 26.11 12 233.8 4836.2
13 1 1 2 15.478 30.955 0.173 25.29 12 151.5 1965.9
14 3 0 0 15.783 31.567 0.177 24.24 6 176.9 1286.1
15 2 0 2 16.37 32.741 0.183 22.4 12 24.1 44.2
16 3 0 1 17.015 34.029 0.19 20.6 12 1.5 0.2
17 2 2 0 18.305 36.611 0.204 17.56 6 53.2 84.1
18 1 2 2 18.823 37.646 0.209 16.51 12 106.7 637.2
19 2 1 2 18.823 37.646 0.209 16.51 12 90.5 458.3
20 1 3 0 19.081 38.162 0.212 16.02 6 176.9 850.0
21 3 1 0 19.081 38.162 0.212 16.02 6 20.2 11.1
22 2 2 1 19.396 38.792 0.216 15.45 12 17.4 15.9
23 1 0 3 19.64 39.28 0.218 15.03 12 14.6 10.9
24 1 3 1 20.136 40.272 0.223 14.22 12 47.0 106.6
25 3 1 1 20.136 40.272 0.223 14.22 12 6.0 1.7
26 3 0 2 20.315 40.631 0.225 13.94 12 26.8 33.9
27 1 1 3 21.084 42.168 0.234 12.83 12 140.9 863.2
28 4 0 0 21.264 42.528 0.235 12.59 6 188.1 754.8
29 2 0 3 21.776 43.553 0.241 11.93 12 35.6 51.3
30 4 0 1 22.233 44.466 0.246 11.39 12 25.5 25.1
31 2 2 2 22.399 44.798 0.247 11.2 12 135.3 694.8
32 1 3 2 23.06 46.119 0.254 10.49 12 95.2 322.4
33 3 1 2 23.06 46.119 0.254 10.49 12 48.5 83.6
34 2 3 0 23.279 46.558 0.257 10.27 6 77.2 103.7
35 3 2 0 23.279 46.558 0.257 10.27 6 43.9 33.5
36 1 2 3 23.757 47.513 0.261 9.8 12 148.6 733.7
37 2 1 3 23.757 47.513 0.261 9.8 12 199.8 1326.1
38 2 3 1 24.184 48.368 0.266 9.41 12 129.1 531.4
39 3 2 1 24.184 48.368 0.266 9.41 12 165.3 871.5
40 1 4 0 24.55 49.1 0.27 9.1 6 116.0 207.5
41 4 1 0 24.55 49.1 0.27 9.1 6 88.1 119.7
42 4 0 2 24.961 49.922 0.274 8.76 12 180.3 965.2
43 3 0 3 25.009 50.019 0.274 8.72 12 7.7 1.8
44 1 4 1 25.421 50.842 0.279 8.4 12 3.1 0.3
45 4 1 1 25.421 50.842 0.279 8.4 12 9.8 2.7
46 0 0 4 25.565 51.129 0.28 8.3 2 334.4 523.9
47 1 0 4 26.165 52.329 0.286 7.87 12 44.0 51.6
48 2 3 2 26.761 53.522 0.292 7.48 12 50.4 64.3
49 3 2 2 26.761 53.522 0.292 7.48 12 36.2 33.2
50 2 2 3 26.807 53.615 0.293 7.45 12 1.4 0.0
51 5 0 0 26.958 53.916 0.294 7.35 6 82.8 85.5
52 1 1 4 27.337 54.673 0.298 7.12 12 48.4 56.6
53 1 3 3 27.388 54.776 0.299 7.09 12 34.1 27.9
54 3 1 3 27.388 54.776 0.299 7.09 12 55.5 74.0
55 5 0 1 27.775 55.549 0.302 6.87 12 3.0 0.2
56 2 0 4 27.91 55.82 0.304 6.8 12 21.2 10.4
57 1 4 2 27.916 55.831 0.304 6.79 12 58.4 78.5
58 4 1 2 27.916 55.831 0.304 6.79 12 3.0 0.2
59 3 3 0 28.107 56.214 0.306 6.69 6 22.7 5.8
60 2 4 0 28.67 57.34 0.311 6.39 6 96.8 101.6
61 4 2 0 28.67 57.34 0.311 6.39 6 59.8 38.7
62 3 3 1 28.902 57.804 0.314 6.28 12 134.4 384.3
63 4 0 3 29.083 58.167 0.316 6.19 12 3.4 0.2
64 2 4 1 29.455 58.911 0.319 6.02 12 58.9 70.8
65 4 2 1 29.455 58.911 0.319 6.02 12 12.6 3.2
66 1 2 4 29.585 59.171 0.32 5.96 12 59.4 71.3
67 2 1 4 29.585 59.171 0.32 5.96 12 72.4 105.9
68 5 0 2 30.137 60.273 0.326 5.72 12 97.3 183.3
69 1 5 0 30.319 60.638 0.328 5.64 6 12.5 1.5
70 5 1 0 30.319 60.638 0.328 5.64 6 81.3 63.1
71 3 0 4 30.67 61.341 0.331 5.5 12 98.1 179.2
72 2 3 3 30.718 61.437 0.332 5.48 12 82.6 126.6
73 3 2 3 30.718 61.437 0.332 5.48 12 141.3 370.7
74 1 5 1 31.078 62.157 0.335 5.34 12 101.3 185.5
75 5 1 1 31.078 62.157 0.335 5.34 12 154.7 432.7
76 3 3 2 31.21 62.42 0.336 5.29 12 71.4 91.4
77 2 4 2 31.739 63.478 0.341 5.1 12 88.6 135.6
78 4 2 2 31.739 63.478 0.341 5.1 12 103.9 186.6
79 1 4 3 31.781 63.561 0.342 5.08 12 9.1 1.4
80 4 1 3 31.781 63.561 0.342 5.08 12 8.1 1.1
81 2 2 4 32.258 64.515 0.346 4.92 12 42.6 30.2
82 1 3 4 32.777 65.554 0.351 4.75 12 83.1 111.1
83 3 1 4 32.777 65.554 0.351 4.75 12 32.5 17.0
84 6 0 0 32.956 65.913 0.353 4.7 6 54.3 23.5
85 1 0 5 33.16 66.32 0.355 4.64 12 12.2 2.3
86 1 5 2 33.298 66.595 0.356 4.6 12 30.2 14.2
87 5 1 2 33.298 66.595 0.356 4.6 12 93.4 136.0
88 3 4 0 33.47 66.941 0.358 4.55 6 50.4 19.5
89 4 3 0 33.47 66.941 0.358 4.55 6 44.6 15.3
90 6 0 1 33.683 67.366 0.36 4.49 12 30.4 14.0
91 5 0 3 33.849 67.699 0.362 4.44 12 24.1 8.7
92 1 1 5 34.181 68.362 0.365 4.35 12 63.7 59.8
93 3 4 1 34.191 68.383 0.365 4.35 12 29.6 12.9
94 4 3 1 34.191 68.383 0.365 4.35 12 50.4 37.5
95 4 0 4 34.311 68.623 0.366 4.32 12 143.7 302.1
96 2 5 0 34.487 68.973 0.368 4.27 6 36.5 9.7
97 5 2 0 34.487 68.973 0.368 4.27 6 47.1 16.0
98 2 0 5 34.686 69.372 0.369 4.22 12 3.6 0.2
99 3 3 3 34.86 69.721 0.371 4.18 12 100.7 143.6
100 2 5 1 35.198 70.396 0.374 4.1 12 111.6 173.0
101 5 2 1 35.198 70.396 0.374 4.1 12 82.7 95.0
102 2 4 3 35.361 70.722 0.376 4.06 12 72.2 71.8
103 4 2 3 35.361 70.722 0.376 4.06 12 13.0 2.3
104 2 3 4 35.814 71.628 0.38 3.96 12 40.4 21.9
105 3 2 4 35.814 71.628 0.38 3.96 12 25.0 8.4
106 6 0 2 35.819 71.638 0.38 3.96 12 86.6 100.6
107 1 2 5 36.182 72.363 0.383 3.88 12 109.8 158.5
108 2 1 5 36.182 72.363 0.383 3.88 12 136.5 244.9
109 3 4 2 36.314 72.628 0.384 3.85 12 55.2 39.8
110 4 3 2 36.314 72.628 0.384 3.85 12 42.7 23.8
111 1 6 0 36.48 72.96 0.386 3.82 6 51.5 17.1
112 6 1 0 36.48 72.96 0.386 3.82 6 76.2 37.6
113 1 4 4 36.801 73.602 0.389 3.76 12 93.2 110.5
114 4 1 4 36.801 73.602 0.389 3.76 12 50.4 32.3
115 1 5 3 36.845 73.69 0.389 3.75 12 77.2 75.8
116 5 1 3 36.845 73.69 0.389 3.75 12 132.4 222.8
117 3 0 5 37.165 74.33 0.392 3.69 12 0.5 0.0
118 1 6 1 37.175 74.35 0.392 3.69 12 64.5 52.0
119 6 1 1 37.175 74.35 0.392 3.69 12 87.9 96.6
120 2 5 2 37.296 74.592 0.393 3.67 12 112.2 156.3
121 5 2 2 37.296 74.592 0.393 3.67 12 10.5 1.4
122 2 2 5 38.623 77.245 0.405 3.45 12 15.9 3.0
123 5 0 4 38.747 77.494 0.406 3.43 12 77.8 70.2
124 4 4 0 38.914 77.829 0.408 3.4 6 150.9 131.3
125 1 3 5 39.105 78.209 0.409 3.37 12 34.0 13.3
126 3 1 5 39.105 78.209 0.409 3.37 12 2.9 0.1
127 1 6 2 39.234 78.467 0.411 3.36 12 63.5 45.9
128 6 1 2 39.234 78.467 0.411 3.36 12 59.9 40.8
129 6 0 3 39.272 78.543 0.411 3.35 12 9.8 1.1
130 3 5 0 39.395 78.791 0.412 3.33 6 41.9 9.9
131 5 3 0 39.395 78.791 0.412 3.33 6 74.0 31.0
132 7 0 0 39.395 78.791 0.412 3.33 6 52.2 15.4
133 4 4 1 39.595 79.19 0.414 3.31 12 30.1 10.2
134 3 3 4 39.709 79.417 0.415 3.29 12 17.3 3.3
135 3 4 3 39.751 79.503 0.415 3.29 12 8.1 0.7
136 4 3 3 39.751 79.503 0.415 3.29 12 54.7 33.4
137 3 5 1 40.074 80.147 0.418 3.25 12 5.0 0.3
138 5 3 1 40.074 80.147 0.418 3.25 12 14.3 2.2
139 7 0 1 40.074 80.147 0.418 3.25 12 11.5 1.5
140 2 4 4 40.187 80.374 0.419 3.23 12 70.6 54.6
141 4 2 4 40.187 80.374 0.419 3.23 12 70.8 54.8
142 0 0 6 40.338 80.676 0.42 3.21 2 202.9 74.7
143 4 0 5 40.541 81.082 0.422 3.19 12 21.1 4.8
144 2 5 3 40.707 81.413 0.423 3.17 12 94.7 96.4
145 5 2 3 40.707 81.413 0.423 3.17 12 78.7 66.5
146 1 0 6 40.815 81.629 0.424 3.16 12 29.5 9.3
147 2 6 0 40.829 81.659 0.424 3.16 6 43.2 10.0
148 6 2 0 40.829 81.659 0.424 3.16 6 35.3 6.7
149 2 6 1 41.502 83.005 0.43 3.09 12 24.4 6.2
150 6 2 1 41.502 83.005 0.43 3.09 12 11.0 1.3
151 1 5 4 41.615 83.229 0.431 3.07 12 20.1 4.2
152 5 1 4 41.615 83.229 0.431 3.07 12 70.2 51.4
153 4 4 2 41.62 83.239 0.431 3.07 12 111.5 129.4
154 1 1 6 41.765 83.529 0.432 3.06 12 85.8 76.4
155 2 3 5 41.967 83.933 0.434 3.04 12 83.8 72.4
156 3 2 5 41.967 83.933 0.434 3.04 12 106.0 115.8
157 3 5 2 42.093 84.187 0.435 3.03 12 45.0 20.8
158 5 3 2 42.093 84.187 0.435 3.03 12 77.6 61.8
159 7 0 2 42.093 84.187 0.435 3.03 12 57.3 33.7
160 2 0 6 42.238 84.476 0.436 3.02 12 22.0 5.0
161 1 6 3 42.604 85.208 0.439 2.99 12 57.8 33.8
162 6 1 3 42.604 85.208 0.439 2.99 12 61.2 37.9
163 1 4 5 42.912 85.825 0.442 2.96 12 2.8 0.1
164 4 1 5 42.912 85.825 0.442 2.96 12 5.4 0.3
165 1 7 0 43.198 86.396 0.444 2.94 6 112.7 63.3
166 7 1 0 43.198 86.396 0.444 2.94 6 14.3 1.0
167 2 6 2 43.511 87.022 0.447 2.92 12 43.4 18.7
168 6 2 2 43.511 87.022 0.447 2.92 12 22.7 5.1
169 1 2 6 43.655 87.31 0.448 2.91 12 28.4 7.9
170 2 1 6 43.655 87.31 0.448 2.91 12 61.1 36.8
171 1 7 1 43.866 87.731 0.45 2.89 12 6.3 0.4
172 7 1 1 43.866 87.731 0.45 2.89 12 19.0 3.5
173 6 0 4 43.977 87.955 0.451 2.89 12 37.8 14.0
174 3 4 4 44.449 88.897 0.455 2.86 12 44.0 18.8
175 4 3 4 44.449 88.897 0.455 2.86 12 34.9 11.8
176 3 0 6 44.597 89.195 0.456 2.85 12 43.4 18.2
177 5 0 5 44.798 89.596 0.457 2.84 12 0.9 0.0
178 4 4 3 44.962 89.923 0.459 2.83 12 12.5 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 1 0 0 5.202 10.404 8.49571 1831.0 23.5 23.8 5.6
2 1 1 0 9.035 18.07 4.905 1247.9 16.0 16.2 5.6
3 2 0 0 10.447 20.895 4.24785 125.4 1.6 1.6 5.6
4 1 1 1 10.983 21.967 4.04292 1972.6 25.3 25.5 5.6
5 0 0 2 12.46 24.921 3.57 2416.5 31.0 31.1 5.6
6 1 0 2 13.535 27.07 3.29123 175.2 2.2 2.3 5.6
7 2 1 0 13.88 27.759 3.21108 882.5 11.3 11.3 5.6
8 2 1 1 15.25 30.499 2.92854 7793.9 100.0 100.0 5.6
9 1 1 2 15.478 30.955 2.88642 1965.9 25.2 25.2 5.6
10 3 0 0 15.783 31.567 2.8319 1286.1 16.5 16.5 5.6
11 2 2 0 18.305 36.611 2.4525 84.1 1.1 1.1 5.7
12 1 2 2 18.823 37.646 2.38741 1095.5 14.1 14.0 5.7
13 1 3 0 19.081 38.162 2.35629 861.1 11.0 11.0 5.7
14 1 3 1 20.136 40.272 2.23759 108.3 1.4 1.4 5.7
15 1 1 3 21.084 42.168 2.14125 863.2 11.1 11.0 5.7
16 4 0 0 21.264 42.528 2.12393 754.8 9.7 9.6 5.7
17 2 2 2 22.399 44.798 2.02146 694.8 8.9 8.8 5.7
18 1 3 2 23.06 46.119 1.96656 406.0 5.2 5.1 5.7
19 2 3 0 23.279 46.558 1.94905 137.3 1.8 1.7 5.7
20 2 1 3 23.757 47.513 1.91206 2059.8 26.4 26.0 5.7
21 3 2 1 24.184 48.368 1.88025 1402.9 18.0 17.7 5.7
22 1 4 0 24.55 49.1 1.85392 327.2 4.2 4.1 5.7
23 4 0 2 24.961 49.922 1.82532 965.2 12.4 12.1 5.7
24 0 0 4 25.565 51.129 1.785 523.9 6.7 6.6 5.8
25 2 3 2 26.761 53.522 1.7107 97.5 1.3 1.2 5.8
26 5 0 0 26.958 53.916 1.69914 85.5 1.1 1.1 5.8
27 3 1 3 27.388 54.776 1.67447 101.9 1.3 1.3 5.8
28 1 4 2 27.916 55.831 1.64529 89.1 1.1 1.1 5.8
29 2 4 0 28.67 57.34 1.60554 140.3 1.8 1.7 5.8
30 3 3 1 28.902 57.804 1.59375 384.3 4.9 4.8 5.8
31 2 1 4 29.585 59.171 1.56015 177.2 2.3 2.2 5.8
32 5 0 2 30.137 60.273 1.53423 183.3 2.4 2.3 5.8
33 3 0 4 30.67 61.341 1.51006 179.2 2.3 2.2 5.8
34 3 2 3 30.718 61.437 1.50793 497.3 6.4 6.2 5.8
35 5 1 1 31.078 62.157 1.49218 618.2 7.9 7.6 5.8
36 3 3 2 31.21 62.42 1.48652 91.4 1.2 1.1 5.8
37 4 2 2 31.739 63.478 1.46427 322.2 4.1 4.0 5.9
38 1 3 4 32.777 65.554 1.42283 128.2 1.6 1.6 5.9
39 5 1 2 33.298 66.595 1.40309 150.2 1.9 1.8 5.9
40 1 1 5 34.181 68.362 1.37108 110.2 1.4 1.3 5.9
41 4 0 4 34.311 68.623 1.3665 302.1 3.9 3.7 5.9
42 3 3 3 34.86 69.721 1.34764 143.6 1.8 1.8 5.9
43 2 5 1 35.198 70.396 1.33636 268.0 3.4 3.3 5.9
44 6 0 2 35.819 71.638 1.3162 130.9 1.7 1.6 5.9
45 2 1 5 36.182 72.363 1.30479 403.4 5.2 4.9 5.9
46 1 4 4 36.801 73.602 1.28586 142.9 1.8 1.7 6.0
47 5 1 3 36.845 73.69 1.28454 298.6 3.8 3.6 6.0
48 6 1 1 37.175 74.35 1.27477 148.6 1.9 1.8 6.0
49 2 5 2 37.296 74.592 1.27123 157.7 2.0 1.9 6.0
50 4 4 0 38.914 77.829 1.22625 131.3 1.7 1.6 6.0
51 1 6 2 39.234 78.467 1.21787 86.7 1.1 1.0 6.0
52 4 2 4 40.187 80.374 1.19371 109.4 1.4 1.3 6.0
53 2 5 3 40.707 81.413 1.18107 162.9 2.1 1.9 6.1
54 4 4 2 41.62 83.239 1.15974 185.0 2.4 2.2 6.1
55 3 2 5 41.967 83.933 1.15191 188.3 2.4 2.2 6.1
56 7 0 2 42.093 84.187 1.14908 116.3 1.5 1.4 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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