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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PARAGUANAJUATITE
2, t-tetradymite, syn, f-guanajuatite, g-paraguanajuatite
Bi(2)Se(3)
Hexagonal R 3(-)m Z = 3
R3(-)m
11 .10 .1907
Ref.Str.:
Nakajima S. (1963)
* J. Phys. Chem. Solids, 24, 479-485
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.143 alpha = 90.0
b = 4.143 beta = 90.0
c = 28.636 gamma = 120.0
Unit cell volume (cub. angs.) = 425.67
Molar volume ( cub.cm/mol.) = 85.47
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.4008 0.0 Bi = 1.00
2 0.0 0.0 0.0 0.0 Se = 1.00
3 0.0 0.0 0.2117 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.4008
2 2 0.0 0.0 0.0
3 3 0.0 0.0 0.2117
4 1 0.6667 0.3333 0.7341
5 1 0.3333 0.6667 0.0675
6 2 0.6667 0.3333 0.3333
7 2 0.3333 0.6667 0.6667
8 3 0.6667 0.3333 0.545
9 3 0.3333 0.6667 0.8784
10 1 0.0 0.0 0.5992
11 3 0.0 0.0 0.7883
12 1 0.3333 0.6667 0.2659
13 1 0.6667 0.3333 0.9325
14 3 0.3333 0.6667 0.455
15 3 0.6667 0.3333 0.1216
X-ray density (g/cm cub.) = 7.66
MU (1/cm) = 1426.85 Mass attenuation coefficient (cm**2/g) = 186.246
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi 3.756 6
3.0748 2
3.0748 2
3.0748 2
2.8509 3
2.8509 3
2.8509 3
2 Se 4.632 12
4.143 2
4.143 2
4.143 2
4.143 2
4.143 2
4.143 2
4.2255 3
4.2255 3
4.2255 3
4.2255 3
4.2255 3
4.2255 3
3 Se 4.632 12
4.143 3
4.143 3
4.143 3
4.143 3
4.143 3
4.143 3
4.2252 2
4.2253 2
4.2253 2
3.5175 3
3.5175 3
3.5174 3
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 0 0 3 4.629 9.257 0.052 304.14 2 104.7 3679.9
2 0 0 6 9.288 18.576 0.105 73.85 2 295.8 7131.6
3 1 0 1 12.496 24.991 0.14 39.85 6 215.8 6147.4
4 1 0 -2 12.787 25.574 0.144 37.97 6 67.8 578.1
5 1 0 4 13.895 27.79 0.156 31.84 6 150.4 2386.3
6 0 0 9 14.01 28.02 0.157 31.29 2 100.8 351.1
7 1 0 -5 14.675 29.35 0.164 28.34 6 648.1 39429.4
8 1 0 7 16.592 33.185 0.185 21.76 6 57.7 240.0
9 1 0 -8 17.696 35.392 0.197 18.91 6 130.7 1069.5
10 0 0 12 18.832 37.663 0.21 16.5 2 69.7 88.4
11 1 0 10 20.13 40.261 0.223 14.23 6 568.3 15216.1
12 1 0 -11 21.443 42.885 0.237 12.36 6 311.1 3960.8
13 1 1 0 21.83 43.659 0.241 11.87 6 593.1 13824.5
14 1 1 3 22.365 44.73 0.247 11.24 12 85.7 547.1
15 0 0 15 23.796 47.592 0.262 9.77 2 497.9 2672.4
16 1 1 6 23.914 47.828 0.263 9.66 12 246.8 3896.6
17 1 0 13 24.226 48.451 0.266 9.38 6 161.6 811.4
18 2 0 -1 25.481 50.962 0.279 8.36 6 186.4 961.5
19 2 0 2 25.641 51.282 0.281 8.24 6 59.6 96.8
20 1 0 -14 25.689 51.378 0.281 8.21 6 67.8 124.8
21 2 0 -4 26.273 52.546 0.287 7.8 6 133.7 461.7
22 1 1 9 26.341 52.682 0.288 7.75 12 93.1 444.8
23 2 0 5 26.74 53.48 0.292 7.49 6 545.1 7370.3
24 2 0 -7 27.959 55.918 0.304 6.77 6 51.9 60.3
25 2 0 8 28.704 57.407 0.312 6.38 6 112.7 268.1
26 1 0 16 28.748 57.496 0.312 6.35 6 325.5 2229.6
27 0 0 18 28.959 57.918 0.314 6.25 2 190.6 250.6
28 1 1 12 29.499 58.997 0.32 6.0 12 62.3 154.0
29 1 0 -17 30.343 60.685 0.328 5.63 6 89.5 149.3
30 2 0 -10 30.442 60.885 0.329 5.59 6 494.2 4519.4
31 2 0 11 31.43 62.859 0.338 5.21 6 274.0 1294.8
32 1 1 15 33.278 66.556 0.356 4.6 12 440.2 5904.8
33 2 0 -13 33.625 67.25 0.359 4.5 6 142.7 303.6
34 1 0 19 33.665 67.331 0.36 4.49 6 56.4 47.4
35 0 0 21 34.394 68.788 0.367 4.3 2 330.0 516.4
36 2 1 1 34.656 69.311 0.369 4.23 12 167.6 786.8
37 2 1 -2 34.788 69.577 0.37 4.2 12 53.9 80.7
38 2 0 14 34.828 69.657 0.371 4.19 6 63.1 55.2
39 2 1 4 35.317 70.635 0.375 4.07 12 121.4 397.6
40 1 0 -20 35.397 70.793 0.376 4.05 6 385.8 1997.0
41 2 1 -5 35.712 71.424 0.379 3.98 12 486.0 6229.3
42 2 1 7 36.755 73.511 0.388 3.77 12 47.4 55.9
43 2 1 -8 37.402 74.804 0.394 3.65 12 101.2 247.5
44 2 0 -16 37.441 74.881 0.395 3.64 6 292.8 1033.4
45 1 1 18 37.625 75.25 0.396 3.61 12 170.5 694.6
46 2 0 17 38.849 77.698 0.407 3.41 6 81.4 74.8
47 2 1 10 38.938 77.876 0.408 3.4 12 445.3 4463.6
48 1 0 22 39.014 78.029 0.409 3.39 6 118.5 157.6
49 2 1 -11 39.826 79.651 0.416 3.28 12 248.5 1340.5
50 3 0 0 40.095 80.19 0.418 3.24 6 469.2 2364.0
51 0 0 24 40.209 80.418 0.419 3.23 2 62.2 13.8
52 3 0 -3 40.473 80.946 0.421 3.2 6 69.3 50.9
53 3 0 3 40.473 80.946 0.421 3.2 6 69.4 50.9
54 1 0 -23 40.91 81.819 0.425 3.15 6 191.5 382.2
55 3 0 -6 41.603 83.207 0.431 3.08 6 200.9 411.0
56 3 0 6 41.603 83.207 0.431 3.08 6 200.8 410.9
57 2 1 13 41.837 83.674 0.433 3.05 12 129.4 338.5
58 2 0 -19 41.875 83.75 0.433 3.05 6 53.4 28.8
59 1 1 21 42.554 85.108 0.439 2.99 12 300.7 1789.8
60 2 1 -14 42.961 85.922 0.442 2.96 12 59.6 69.6
61 3 0 -9 43.476 86.952 0.447 2.92 6 80.0 61.9
62 3 0 9 43.476 86.952 0.447 2.92 6 80.0 61.9
63 2 0 20 43.497 86.994 0.447 2.92 6 352.1 1197.5
64 1 0 25 44.903 89.807 0.458 2.83 6 307.0 884.5
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 0 0 3 4.629 9.257 9.54533 3679.9 9.3 9.5 5.6
2 0 0 6 9.288 18.576 4.77267 7131.6 18.1 18.2 5.6
3 1 0 1 12.496 24.991 3.56011 6147.4 15.6 15.6 5.6
4 1 0 2 12.787 25.574 3.48033 578.1 1.5 1.5 5.6
5 1 0 4 13.895 27.79 3.20764 2386.3 6.1 6.1 5.6
6 1 0 5 14.675 29.35 3.04055 39429.4 100.0 100.0 5.6
7 1 0 8 17.696 35.392 2.53407 1069.5 2.7 2.7 5.7
8 1 0 10 20.13 40.261 2.23815 15216.1 38.6 38.2 5.7
9 1 0 11 21.443 42.885 2.10707 3960.8 10.0 9.9 5.7
10 1 1 0 21.83 43.659 2.0715 13824.5 35.1 34.6 5.7
11 1 1 3 22.365 44.73 2.02438 547.1 1.4 1.4 5.7
12 0 0 15 23.796 47.592 1.90907 2672.4 6.8 6.7 5.7
13 1 1 6 23.914 47.828 1.90023 3896.6 9.9 9.7 5.7
14 1 0 13 24.226 48.451 1.87722 811.4 2.1 2.0 5.7
15 2 0 1 25.481 50.962 1.79046 961.5 2.4 2.4 5.8
16 2 0 4 26.273 52.546 1.74017 461.7 1.2 1.1 5.8
17 1 1 9 26.341 52.682 1.736 444.8 1.1 1.1 5.8
18 2 0 5 26.74 53.48 1.71195 7370.3 18.7 18.2 5.8
19 1 0 16 28.748 57.496 1.60155 2229.6 5.7 5.5 5.8
20 2 0 10 30.442 60.885 1.52028 4519.4 11.5 11.1 5.8
21 2 0 11 31.43 62.859 1.47719 1294.8 3.3 3.2 5.9
22 1 1 15 33.278 66.556 1.40383 5904.8 15.0 14.3 5.9
23 0 0 21 34.394 68.788 1.36362 516.4 1.3 1.2 5.9
24 2 1 1 34.656 69.311 1.3546 786.8 2.0 1.9 5.9
25 2 1 4 35.317 70.635 1.33242 397.6 1.0 1.0 5.9
26 1 0 20 35.397 70.793 1.32982 1997.0 5.1 4.8 5.9
27 2 1 5 35.712 71.424 1.31963 6229.3 15.8 15.0 5.9
28 2 0 16 37.441 74.881 1.26703 1033.4 2.6 2.5 6.0
29 1 1 18 37.625 75.25 1.26173 694.6 1.8 1.7 6.0
30 2 1 10 38.938 77.876 1.22563 4463.6 11.3 10.6 6.0
31 2 1 11 39.826 79.651 1.20271 1340.5 3.4 3.2 6.0
32 3 0 0 40.095 80.19 1.19598 2364.0 6.0 5.6 6.0
33 3 0 6 41.603 83.207 1.16011 821.9 2.1 1.9 6.1
34 1 1 21 42.554 85.108 1.13899 1789.8 4.5 4.2 6.1
35 2 0 20 43.497 86.994 1.11907 1321.3 3.4 3.1 6.1
36 1 0 25 44.903 89.807 1.09118 884.5 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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