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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CORKITE
1, g-hinsdalite
PbFe(3)[SO(4)][PO(4)](OH)(6)
Hexagonal R 3m Z = 3
R =0.028
11 .4 .1990
Ref.Str.:
Giuseppetti G., Tadini C. (1987)
* Neues Jb. Miner., Mh., H.2, 71-81
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.28 alpha = 90.0
b = 7.28 beta = 90.0
c = 16.821 gamma = 120.0
Unit cell volume (cub. angs.) = 772.05
Molar volume ( cub.cm/mol.) = 155.01
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Pb = 1.00
2 0.5013 0.0026 0.5002 0.0 Fe = 1.00
3 0.0 0.0 0.6902 0.0 S = 1.00
4 0.0 0.0 0.3144 0.0 P = 1.00
5 0.0 0.0 0.6033 0.0 O = 1.00
6 0.0 0.0 0.4051 0.0 O = 1.00
7 0.7809 0.2191 0.0504 0.0 O = 1.00
8 0.2216 0.7784 0.944 0.0 O = 1.00
9 0.8736 0.1264 0.8732 0.0 OH = 1.00
10 0.1264 0.8736 0.1373 0.0 OH = 1.00
11 0.806 0.194 0.892 0.0 H = 1.00
12 0.192 0.808 0.119 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.5013 0.0026 0.5002
3 3 0.0 0.0 0.6902
4 4 0.0 0.0 0.3144
5 5 0.0 0.0 0.6033
6 6 0.0 0.0 0.4051
7 7 0.7809 0.2191 0.0504
8 8 0.2216 0.7784 0.944
9 9 0.8736 0.1264 0.8732
10 10 0.1264 0.8736 0.1373
11 11 0.806 0.194 0.892
12 12 0.192 0.808 0.119
13 2 0.9974 0.4987 0.5002
14 2 0.5013 0.4987 0.5002
15 7 0.7809 0.5618 0.0504
16 7 0.4382 0.2191 0.0504
17 8 0.2216 0.4432 0.944
18 8 0.5568 0.7784 0.944
19 9 0.8736 0.7472 0.8732
20 9 0.2528 0.1264 0.8732
21 10 0.1264 0.2528 0.1373
22 10 0.7472 0.8736 0.1373
23 11 0.806 0.612 0.892
24 11 0.388 0.194 0.892
25 12 0.192 0.384 0.119
26 12 0.616 0.808 0.119
27 1 0.6667 0.3333 0.3333
28 1 0.3333 0.6667 0.6667
29 2 0.6641 0.832 0.8335
30 2 0.8346 0.1654 0.1669
31 3 0.6667 0.3333 0.0235
32 3 0.3333 0.6667 0.3569
33 4 0.6667 0.3333 0.6477
34 4 0.3333 0.6667 0.9811
35 5 0.6667 0.3333 0.9366
36 5 0.3333 0.6667 0.27
37 6 0.6667 0.3333 0.7384
38 6 0.3333 0.6667 0.0718
39 7 0.4476 0.8951 0.3837
40 7 0.7715 0.8858 0.7171
41 8 0.8883 0.7765 0.2773
42 8 0.8901 0.4451 0.6107
43 9 0.5403 0.0805 0.2065
44 9 0.5861 0.7931 0.5399
45 10 0.7931 0.5861 0.4706
46 10 0.0805 0.5403 0.804
47 11 0.4727 0.9453 0.2253
48 11 0.7213 0.8607 0.5587
49 12 0.8587 0.7173 0.4523
50 12 0.9493 0.4747 0.7857
51 2 0.168 0.832 0.8335
52 2 0.8346 0.6693 0.1669
53 2 0.168 0.3359 0.8335
54 2 0.3307 0.1653 0.1669
55 7 0.1049 0.5524 0.3837
56 7 0.1142 0.8858 0.7171
57 7 0.4476 0.5524 0.3837
58 7 0.1142 0.2284 0.7171
59 8 0.2235 0.1117 0.2773
60 8 0.5549 0.4451 0.6107
61 8 0.8883 0.1117 0.2773
62 8 0.5549 0.1098 0.6107
63 9 0.9195 0.4597 0.2065
64 9 0.2069 0.7931 0.5399
65 9 0.5403 0.4597 0.2065
66 9 0.2069 0.4138 0.5399
67 10 0.4139 0.2069 0.4706
68 10 0.4597 0.5403 0.804
69 10 0.7931 0.2069 0.4706
70 10 0.4597 0.9194 0.804
71 11 0.0547 0.5273 0.2253
72 11 0.1393 0.8607 0.5587
73 11 0.4727 0.5273 0.2253
74 11 0.1393 0.2786 0.5587
75 12 0.2827 0.1413 0.4523
76 12 0.5253 0.4747 0.7857
77 12 0.8587 0.1413 0.4523
78 12 0.5253 0.0506 0.7857
X-ray density (g/cm cub.) = 4.35
MU (1/cm) = 580.788 Mass attenuation coefficient (cm**2/g) = 133.618
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.192 12
2.8899 7
2.9487 8
2.6626 9
2.8061 10
2.8899 7
2.8899 7
2.9487 8
2.9487 8
2.6627 9
2.6627 9
2.8061 10
2.8061 10
2 Fe 2.64 6
2.073 7
2.0237 9
1.9773 8
2.0238 9
1.9525 10
1.9525 10
3 S 2.028 4
1.4617 5
1.5096 7
1.5096 7
1.5095 7
4 P 2.28 4
1.5257 6
1.5407 8
1.5407 8
1.5408 8
5 O 3.312 6
2.3951 7
2.8191 9
2.3951 7
2.395 7
2.819 9
2.819 9
6 O 3.312 6
2.5699 8
2.8326 10
2.5699 8
2.5699 8
2.8326 10
2.8326 10
7 O 3.312 10
3.2017 9
2.4948 7
2.4948 7
3.3051 8
3.3051 8
2.8118 10
2.8118 10
2.3952 5
3.0359 9
3.0359 9
8 O 3.312 9
3.3051 7
3.3051 7
2.4403 8
2.4403 8
2.7042 9
2.7042 9
2.5697 6
2.798 10
2.7979 10
9 OH 3.36 10
3.2017 7
2.7042 8
2.7042 8
2.7606 9
2.7606 9
2.819 5
3.036 7
2.8574 10
3.036 7
2.8575 10
10 OH 3.36 9
2.8118 7
2.8118 7
2.7605 10
2.7605 10
2.8326 6
2.7978 8
2.8573 9
2.7978 8
2.8573 9
11 H 1.68 1
0.9092 9
12 H 1.68 1
0.8826 10
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 1 8.714 17.429 0.085 84.19 6 263.5 5886.2
2 0 0 3 9.179 18.359 0.089 75.66 2 67.3 115.0
3 1 0 -2 10.213 20.426 0.099 60.7 6 74.8 341.8
4 1 1 0 14.225 28.45 0.137 30.29 6 248.4 1881.1
5 1 0 4 14.814 29.627 0.143 27.78 6 132.0 487.3
6 2 0 -1 16.779 33.559 0.161 21.24 6 57.3 70.2
7 1 1 3 17.036 34.072 0.164 20.55 12 370.6 5680.6
8 1 0 -5 17.539 35.079 0.168 19.28 6 153.7 458.3
9 2 0 2 17.639 35.278 0.169 19.04 6 287.2 1580.8
10 0 0 6 18.606 37.211 0.178 16.94 2 396.5 893.6
11 2 0 -4 20.77 41.54 0.198 13.27 6 337.5 1521.9
12 2 1 1 22.278 44.557 0.212 11.34 12 212.1 1027.1
13 2 0 5 22.883 45.765 0.217 10.67 6 130.5 182.9
14 2 1 -2 22.963 45.926 0.218 10.59 12 209.8 938.1
15 1 0 7 23.475 46.95 0.223 10.07 6 391.3 1552.3
16 1 1 6 23.748 47.496 0.225 9.81 12 159.3 501.4
17 3 0 0 25.19 50.38 0.238 8.58 6 142.1 174.4
18 2 1 4 25.559 51.117 0.241 8.3 12 154.9 401.0
19 1 0 -8 26.643 53.287 0.251 7.55 6 124.0 116.8
20 3 0 -3 27.035 54.07 0.254 7.31 6 420.8 1301.9
21 3 0 3 27.035 54.07 0.254 7.31 6 222.8 365.0
22 2 1 -5 27.386 54.772 0.257 7.09 12 205.3 602.1
23 2 0 -7 27.907 55.815 0.262 6.8 6 12.7 1.1
24 0 0 9 28.592 57.185 0.268 6.43 2 24.5 1.3
25 2 2 0 29.437 58.873 0.275 6.02 6 468.1 1329.0
26 2 0 8 30.754 61.507 0.286 5.46 6 297.1 485.5
27 3 1 -1 30.95 61.899 0.287 5.39 12 178.7 346.2
28 2 2 3 31.111 62.223 0.289 5.32 12 68.1 49.7
29 3 1 2 31.498 62.996 0.292 5.18 12 81.0 68.5
30 2 1 7 31.913 63.826 0.296 5.04 12 227.8 526.0
31 3 0 -6 32.136 64.271 0.297 4.96 6 165.5 136.8
32 3 0 6 32.136 64.271 0.297 4.96 6 154.3 118.9
33 1 1 9 32.546 65.092 0.301 4.83 12 231.5 520.8
34 1 0 10 33.391 66.782 0.308 4.57 6 176.2 142.8
35 3 1 -4 33.641 67.282 0.31 4.5 12 76.8 53.5
36 2 1 -8 34.564 69.128 0.317 4.25 12 48.3 20.0
37 4 0 1 34.749 69.497 0.319 4.21 6 16.7 1.2
38 3 1 5 35.205 70.41 0.322 4.1 12 251.1 520.2
39 4 0 -2 35.266 70.532 0.323 4.08 6 323.9 431.2
40 2 2 6 35.87 71.739 0.328 3.95 12 343.0 934.7
41 1 0 -11 37.005 74.01 0.336 3.72 6 169.0 106.9
42 2 0 -10 37.065 74.13 0.337 3.71 6 453.2 766.7
43 4 0 4 37.304 74.608 0.339 3.66 6 322.6 383.9
44 3 2 1 38.367 76.733 0.347 3.48 12 215.0 324.3
45 4 0 -5 38.806 77.612 0.35 3.42 6 32.3 3.6
46 3 2 -2 38.865 77.73 0.351 3.41 12 65.0 29.0
47 3 1 -7 39.244 78.488 0.354 3.35 12 236.2 376.7
48 0 0 12 39.65 79.301 0.357 3.3 2 223.9 55.5
49 3 0 -9 39.826 79.652 0.358 3.28 6 287.4 272.5
50 3 0 9 39.826 79.652 0.358 3.28 6 188.8 117.6
51 2 0 11 40.55 81.101 0.363 3.19 6 17.3 1.0
52 4 1 0 40.552 81.105 0.363 3.19 12 195.2 244.6
53 2 1 10 40.609 81.217 0.364 3.18 12 134.4 115.7
54 3 2 4 40.841 81.683 0.366 3.16 12 96.5 59.1
55 3 1 8 41.706 83.411 0.372 3.07 12 108.2 72.2
56 4 1 -3 42.023 84.046 0.374 3.04 12 250.1 382.2
57 4 1 3 42.023 84.046 0.374 3.04 12 277.2 469.8
58 3 2 -5 42.31 84.62 0.376 3.01 12 132.1 105.7
59 4 0 7 42.74 85.48 0.379 2.97 6 19.0 1.1
60 1 1 12 43.14 86.28 0.382 2.94 12 138.6 113.8
61 2 2 9 43.313 86.626 0.383 2.93 12 49.5 14.5
62 2 1 -11 44.028 88.056 0.389 2.88 12 145.8 123.4
63 1 0 13 44.885 89.77 0.394 2.83 6 233.9 156.1
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 1 8.714 17.429 5.90361 5886.2 100.0 100.0 5.6
2 0 0 3 9.179 18.359 5.607 115.0 2.0 2.0 5.6
3 1 0 2 10.213 20.426 5.04466 341.8 5.8 5.8 5.6
4 1 1 0 14.225 28.45 3.64 1881.1 32.0 31.7 5.6
5 1 0 4 14.814 29.627 3.49843 487.3 8.3 8.2 5.6
6 2 0 1 16.779 33.559 3.09839 70.2 1.2 1.2 5.7
7 1 1 3 17.036 34.072 3.05307 5680.6 96.5 95.3 5.7
8 1 0 5 17.539 35.079 2.96808 458.3 7.8 7.7 5.7
9 2 0 2 17.639 35.278 2.95181 1580.8 26.9 26.5 5.7
10 0 0 6 18.606 37.211 2.8035 893.6 15.2 14.9 5.7
11 2 0 4 20.77 41.54 2.52233 1521.9 25.9 25.3 5.7
12 2 1 1 22.278 44.557 2.35938 1027.1 17.4 17.0 5.7
13 2 0 5 22.883 45.765 2.30029 182.9 3.1 3.0 5.7
14 2 1 2 22.963 45.926 2.29269 938.1 15.9 15.5 5.7
15 1 0 7 23.475 46.95 2.24543 1552.3 26.4 25.7 5.7
16 1 1 6 23.748 47.496 2.22109 501.4 8.5 8.3 5.7
17 3 0 0 25.19 50.38 2.10155 174.4 3.0 2.9 5.8
18 2 1 4 25.559 51.117 2.07322 401.0 6.8 6.6 5.8
19 1 0 8 26.643 53.287 1.99462 116.8 2.0 1.9 5.8
20 3 0 3 27.035 54.07 1.96787 1666.9 28.3 27.4 5.8
21 2 1 5 27.386 54.772 1.94455 602.1 10.2 9.9 5.8
22 2 2 0 29.437 58.873 1.82 1329.0 22.6 21.7 5.8
23 2 0 8 30.754 61.507 1.74922 485.5 8.2 7.9 5.8
24 3 1 1 30.95 61.899 1.73923 346.2 5.9 5.6 5.8
25 3 1 2 31.498 62.996 1.71199 68.5 1.2 1.1 5.9
26 2 1 7 31.913 63.826 1.69204 526.0 8.9 8.5 5.9
27 3 0 6 32.136 64.271 1.68155 255.6 4.3 4.1 5.9
28 1 1 9 32.546 65.092 1.66264 520.8 8.8 8.4 5.9
29 1 0 10 33.391 66.782 1.62525 142.8 2.4 2.3 5.9
30 3 1 5 35.205 70.41 1.55154 520.2 8.8 8.3 5.9
31 4 0 2 35.266 70.532 1.5492 431.2 7.3 6.9 5.9
32 2 2 6 35.87 71.739 1.52653 934.7 15.9 14.9 5.9
33 1 0 11 37.005 74.01 1.48609 106.9 1.8 1.7 6.0
34 2 0 10 37.065 74.13 1.48404 766.7 13.0 12.2 6.0
35 4 0 4 37.304 74.608 1.4759 383.9 6.5 6.1 6.0
36 3 2 1 38.367 76.733 1.44107 324.3 5.5 5.1 6.0
37 3 1 7 39.244 78.488 1.41389 376.7 6.4 5.9 6.0
38 3 0 9 39.826 79.652 1.39659 390.1 6.6 6.1 6.0
39 4 1 0 40.552 81.105 1.37579 244.6 4.2 3.8 6.1
40 2 1 10 40.609 81.217 1.37421 115.7 2.0 1.8 6.1
41 3 2 4 40.841 81.683 1.36775 59.1 1.0 0.9 6.1
42 3 1 8 41.706 83.411 1.34444 72.2 1.2 1.1 6.1
43 4 1 3 42.023 84.046 1.33616 852.0 14.5 13.2 6.1
44 3 2 5 42.31 84.62 1.32878 105.7 1.8 1.6 6.1
45 1 1 12 43.14 86.28 1.30811 113.8 1.9 1.8 6.1
46 2 1 11 44.028 88.056 1.28698 123.4 2.1 1.9 6.2
47 1 0 13 44.885 89.77 1.2675 156.1 2.7 2.4 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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