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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LAURELITE
1, DF
Pb(7)F(12)Cl(2)
Hexagonal P 6(-) Z = 1
R =0.035 NR =693
12 .3 .1997
Ref.Str.:
Merlino S., Pasero M., Perchiazzi N., Kampf A.R. (1996)
* Amer. Mineral., 81, 1277-1281
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.267 alpha = 90.0
b = 10.267 beta = 90.0
c = 3.9844 gamma = 120.0
Unit cell volume (cub. angs.) = 363.73
Molar volume ( cub.cm/mol.) = 219.09
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5845 0.6934 0.5 0.02 Pb = 0.95, Pb = 0.0
2 0.572 0.71 0.0 0.05 Pb = 0.05, Pb = 0.0
3 0.8855 0.5984 0.0 0.02 Pb = 0.95, Pb = 0.0
4 0.853 0.568 0.5 0.0 Pb = 0.05, Pb = 0.0
5 0.0 0.0 0.5 0.03 Pb = 0.95, Pb = 0.0
6 0.0 0.0 0.0 0.04 Pb = 0.05, Pb = 0.0
7 0.3333 0.6667 0.0 0.02 Cl = 1.00
8 0.6667 0.3333 0.5 0.02 Cl = 1.00
9 0.048 0.62 0.5 0.02 F = 1.00
10 0.609 0.57 0.0 0.02 F = 1.00
11 0.079 0.868 0.0 0.04 F = 1.00
12 0.834 0.729 0.5 0.02 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5845 0.6934 0.5
2 2 0.572 0.71 0.0
3 3 0.8855 0.5984 0.0
4 4 0.853 0.568 0.5
5 5 0.0 0.0 0.5
6 6 0.0 0.0 0.0
7 7 0.3333 0.6667 0.0
8 8 0.6667 0.3333 0.5
9 9 0.048 0.62 0.5
10 10 0.609 0.57 0.0
11 11 0.079 0.868 0.0
12 12 0.834 0.729 0.5
13 1 0.3066 0.8911 0.5
14 1 0.1089 0.4155 0.5
15 2 0.29 0.862 0.0
16 2 0.138 0.428 0.0
17 3 0.4016 0.2871 0.0
18 3 0.7129 0.1145 0.0
19 4 0.432 0.285 0.5
20 4 0.715 0.147 0.5
21 9 0.38 0.428 0.5
22 9 0.572 0.952 0.5
23 10 0.43 0.039 0.0
24 10 0.961 0.391 0.0
25 11 0.132 0.211 0.0
26 11 0.789 0.921 0.0
27 12 0.271 0.105 0.5
28 12 0.895 0.166 0.5
X-ray density (g/cm cub.) = 7.98
MU (1/cm) = 2289.389 Mass attenuation coefficient (cm**2/g) = 286.769
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb ,Pb 3.684 9
3.1605 7
3.1605 7
2.4405 10
2.4405 10
2.3998 12
2.4723 9
2.7214 9
2.9886 11
2.9886 11
2 Pb ,Pb 3.684 9
2.2615 7
1.6602 10
3.2738 12
3.2738 12
3.2451 9
3.2451 9
3.1846 9
3.1846 9
2.1978 11
3 Pb ,Pb 3.684 9
3.2108 8
3.2108 8
2.5361 9
2.5361 9
2.7048 10
2.4717 11
2.5991 12
2.5991 12
2.605 10
4 Pb ,Pb 3.684 9
2.2036 8
1.7957 9
3.2088 10
3.2088 10
3.4195 11
3.4195 11
1.7587 12
3.2429 10
3.2429 10
5 Pb ,Pb 3.684 9
2.75 11
2.75 11
2.4299 12
2.75 11
2.75 11
2.75 11
2.75 11
2.4299 12
2.4298 12
6 Pb ,Pb 3.684 9
1.8957 11
3.1421 12
3.1421 12
1.8956 11
1.8956 11
3.1422 12
3.1422 12
3.1421 12
3.1421 12
7 Cl 4.344 14
3.9844 7
3.9844 7
3.3726 9
3.3726 9
3.4363 10
4.0601 11
3.3735 9
3.3735 9
3.3729 9
3.3729 9
3.4352 10
3.4355 10
4.0611 11
4.061 11
8 Cl 4.344 14
3.9844 8
3.9844 8
3.5308 9
3.4155 10
3.4155 10
3.5323 12
3.5315 9
3.5306 9
3.415 10
3.415 10
3.4147 10
3.4147 10
3.5322 12
3.5315 12
9 F 3.768 8
3.3726 7
3.3726 7
3.5308 8
3.1214 11
3.1214 11
2.9221 12
2.8626 10
2.8626 10
10 F 3.768 8
3.4363 7
3.4155 8
3.4155 8
2.8634 12
2.8634 12
2.8626 9
2.8626 9
3.1213 11
11 F 3.768 9
3.1214 9
3.1214 9
2.9569 12
2.9569 12
3.1213 10
3.2834 11
3.2834 11
2.9964 12
2.9964 12
12 F 3.768 8
3.5323 8
2.9221 9
2.8634 10
2.8634 10
2.9569 11
2.9569 11
2.9964 11
2.9964 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 1 0 0 5.774 11.547 0.056 194.66 6 18.2 291.1
2 1 1 0 10.034 20.069 0.097 62.96 6 48.7 676.4
3 2 0 0 11.607 23.214 0.112 46.52 6 43.5 398.4
4 0 0 1 12.973 25.946 0.125 36.83 2 68.8 263.8
5 1 0 1 14.241 28.482 0.138 30.22 12 130.9 4698.4
6 1 2 0 15.436 30.871 0.149 25.43 6 436.6 21985.5
7 2 1 0 15.436 30.871 0.149 25.43 6 80.2 741.4
8 1 1 1 16.51 33.019 0.159 22.0 12 223.6 9974.9
9 2 0 1 17.545 35.09 0.169 19.27 12 196.7 6762.7
10 3 0 0 17.565 35.131 0.169 19.22 6 149.2 1940.4
11 1 2 1 20.377 40.753 0.195 13.85 12 98.4 1216.8
12 2 1 1 20.377 40.753 0.195 13.85 12 188.6 4466.7
13 2 2 0 20.394 40.789 0.195 13.82 6 25.5 40.7
14 1 3 0 21.267 42.533 0.203 12.59 6 52.9 159.8
15 3 1 0 21.267 42.533 0.203 12.59 6 73.9 311.5
16 3 0 1 22.094 44.188 0.21 11.55 12 129.3 1750.9
17 4 0 0 23.728 47.455 0.225 9.83 6 133.4 793.6
18 2 2 1 24.49 48.979 0.232 9.15 12 76.3 483.5
19 1 3 1 25.249 50.499 0.238 8.54 12 57.8 258.7
20 3 1 1 25.249 50.499 0.238 8.54 12 260.6 5255.5
21 2 3 0 26.008 52.016 0.245 7.98 6 64.6 151.1
22 3 2 0 26.008 52.016 0.245 7.98 6 141.1 720.1
23 0 0 2 26.678 53.357 0.251 7.53 2 548.5 3424.4
24 1 0 2 27.394 54.789 0.257 7.09 12 15.2 14.9
25 4 0 1 27.437 54.874 0.258 7.06 12 236.4 3580.6
26 1 4 0 27.451 54.903 0.258 7.06 6 37.3 44.6
27 4 1 0 27.451 54.903 0.258 7.06 6 423.5 5738.2
28 1 1 2 28.79 57.581 0.269 6.33 12 41.0 96.7
29 2 0 2 29.472 58.944 0.275 6.01 12 35.6 69.1
30 2 3 1 29.513 59.026 0.275 5.99 12 289.2 4543.2
31 3 2 1 29.513 59.026 0.275 5.99 12 135.8 1001.6
32 5 0 0 30.198 60.396 0.281 5.69 6 70.0 126.5
33 1 4 1 30.847 61.694 0.287 5.43 12 175.9 1522.6
34 4 1 1 30.847 61.694 0.287 5.43 12 53.8 142.6
35 1 2 2 31.463 62.925 0.292 5.19 12 376.0 6662.1
36 2 1 2 31.463 62.925 0.292 5.19 12 66.2 206.6
37 3 3 0 31.515 63.03 0.292 5.18 6 73.8 128.0
38 2 4 0 32.162 64.324 0.298 4.95 6 309.7 2154.2
39 4 2 0 32.162 64.324 0.298 4.95 6 173.0 671.9
40 3 0 2 32.751 65.501 0.302 4.76 12 124.6 670.1
41 5 0 1 33.423 66.845 0.308 4.56 12 46.1 87.9
42 1 5 0 34.063 68.126 0.313 4.38 6 171.7 586.0
43 5 1 0 34.063 68.126 0.313 4.38 6 36.5 26.4
44 2 2 2 34.635 69.271 0.318 4.23 12 19.5 14.6
45 3 3 1 34.673 69.345 0.318 4.22 12 151.2 876.3
46 1 3 2 35.253 70.506 0.323 4.09 12 50.5 94.6
47 3 1 2 35.253 70.506 0.323 4.09 12 61.3 139.4
48 2 4 1 35.29 70.58 0.323 4.08 12 52.7 102.6
49 4 2 1 35.29 70.58 0.323 4.08 12 26.4 25.7
50 4 0 2 37.079 74.157 0.337 3.71 12 112.3 423.9
51 1 5 1 37.115 74.23 0.337 3.7 12 90.5 274.6
52 5 1 1 37.115 74.23 0.337 3.7 12 72.9 178.3
53 6 0 0 37.127 74.254 0.337 3.7 6 86.6 125.6
54 3 4 0 37.728 75.455 0.342 3.59 6 57.0 53.0
55 4 3 0 37.728 75.455 0.342 3.59 6 62.5 63.7
56 2 3 2 38.872 77.744 0.351 3.41 12 62.2 119.6
57 3 2 2 38.872 77.744 0.351 3.41 12 121.4 455.9
58 2 5 0 38.92 77.839 0.351 3.4 6 155.7 373.9
59 5 2 0 38.92 77.839 0.351 3.4 6 84.9 111.3
60 1 4 2 40.054 80.108 0.36 3.25 12 36.3 38.8
61 4 1 2 40.054 80.108 0.36 3.25 12 369.2 4015.6
62 6 0 1 40.089 80.178 0.36 3.24 12 207.4 1265.3
63 3 4 1 40.677 81.353 0.364 3.17 12 36.7 38.7
64 4 3 1 40.677 81.353 0.364 3.17 12 183.3 967.5
65 1 6 0 41.274 82.548 0.369 3.11 6 95.1 127.5
66 6 1 0 41.274 82.548 0.369 3.11 6 91.4 117.8
67 2 5 1 41.846 83.693 0.373 3.05 12 37.0 37.9
68 5 2 1 41.846 83.693 0.373 3.05 12 226.5 1421.0
69 0 0 3 42.336 84.671 0.376 3.01 2 51.2 11.9
70 5 0 2 42.394 84.788 0.377 3.0 12 63.7 110.4
71 1 0 3 42.917 85.835 0.381 2.96 12 101.5 276.4
72 3 3 2 43.557 87.113 0.385 2.91 12 67.9 121.9
73 1 1 3 44.079 88.157 0.389 2.88 12 174.9 799.3
74 2 4 2 44.137 88.274 0.389 2.88 12 279.6 2038.8
75 4 2 2 44.137 88.274 0.389 2.88 12 154.5 622.3
76 1 6 1 44.172 88.344 0.39 2.87 12 229.7 1375.9
77 6 1 1 44.172 88.344 0.39 2.87 12 129.0 434.1
78 4 4 0 44.184 88.367 0.39 2.87 6 194.8 494.2
79 2 0 3 44.659 89.317 0.393 2.85 12 153.0 604.2
80 3 5 0 44.763 89.527 0.394 2.84 6 118.6 181.2
81 5 3 0 44.763 89.527 0.394 2.84 6 239.7 740.0
82 7 0 0 44.763 89.527 0.394 2.84 6 234.3 707.1
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 0 0 5.774 11.547 8.89148 291.1 1.3 1.3 5.6
2 1 1 0 10.034 20.069 5.1335 676.4 3.0 3.0 5.6
3 2 0 0 11.607 23.214 4.44574 398.4 1.8 1.8 5.6
4 0 0 1 12.973 25.946 3.9844 263.8 1.2 1.2 5.6
5 1 0 1 14.241 28.482 3.63602 4698.4 20.7 20.7 5.6
6 1 2 0 15.436 30.871 3.36066 22726.9 100.0 100.0 5.6
7 1 1 1 16.51 33.019 3.14757 9974.9 43.9 43.8 5.6
8 2 0 1 17.545 35.09 2.96714 8703.1 38.3 38.2 5.7
9 2 1 1 20.377 40.753 2.5689 5724.2 25.2 25.0 5.7
10 3 1 0 21.267 42.533 2.46605 471.3 2.1 2.1 5.7
11 3 0 1 22.094 44.188 2.37805 1750.9 7.7 7.6 5.7
12 4 0 0 23.728 47.455 2.22287 793.6 3.5 3.4 5.7
13 2 2 1 24.49 48.979 2.15778 483.5 2.1 2.1 5.7
14 3 1 1 25.249 50.499 2.09691 5514.2 24.3 23.8 5.8
15 3 2 0 26.008 52.016 2.03985 871.3 3.8 3.8 5.8
16 0 0 2 26.678 53.357 1.9922 3424.4 15.1 14.7 5.8
17 4 1 0 27.451 54.903 1.94028 9363.4 41.2 40.2 5.8
18 2 3 1 29.513 59.026 1.81573 5544.8 24.4 23.6 5.8
19 1 4 1 30.847 61.694 1.74444 1665.2 7.3 7.1 5.8
20 1 2 2 31.463 62.925 1.71372 6868.7 30.2 29.1 5.9
21 2 4 0 32.162 64.324 1.68033 2826.1 12.4 12.0 5.9
22 3 0 2 32.751 65.501 1.6534 670.1 2.9 2.8 5.9
23 1 5 0 34.063 68.126 1.59696 612.5 2.7 2.6 5.9
24 3 3 1 34.673 69.345 1.5723 876.3 3.9 3.7 5.9
25 3 1 2 35.253 70.506 1.5497 234.1 1.0 1.0 5.9
26 4 0 2 37.079 74.157 1.48357 423.9 1.9 1.8 6.0
27 1 5 1 37.115 74.23 1.48233 578.5 2.5 2.4 6.0
28 3 2 2 38.872 77.744 1.42525 575.5 2.5 2.4 6.0
29 2 5 0 38.92 77.839 1.42378 485.2 2.1 2.0 6.0
30 4 1 2 40.054 80.108 1.38998 4054.4 17.8 16.6 6.0
31 6 0 1 40.089 80.178 1.38896 1265.3 5.6 5.2 6.0
32 4 3 1 40.677 81.353 1.37231 1006.2 4.4 4.1 6.1
33 1 6 0 41.274 82.548 1.35594 245.2 1.1 1.0 6.1
34 5 2 1 41.846 83.693 1.34075 1458.9 6.4 5.9 6.1
35 1 0 3 42.917 85.835 1.31356 276.4 1.2 1.1 6.1
36 1 1 3 44.079 88.157 1.2858 799.3 3.5 3.2 6.2
37 2 4 2 44.137 88.274 1.28445 2661.1 11.7 10.7 6.2
38 1 6 1 44.172 88.344 1.28364 2304.2 10.1 9.3 6.2
39 2 0 3 44.659 89.317 1.27256 604.2 2.7 2.4 6.2
40 7 0 0 44.763 89.527 1.27021 1628.3 7.2 6.5 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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