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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THENARDITE
1
Na(2)SO(4)
Orthorhombic * Fddd Z = 8
R =0.047 NR =793
1 .4 .1988
Ref.Str.:
Mehrotra B.N., Hahn T., Eysel W., Ropke H., Illguth A. (1978)
* Neues Jb. Miner., Mh., 408-421
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.861 alpha = 90.0
b = 9.815 beta = 90.0
c = 12.307 gamma = 90.0
Unit cell volume (cub. angs.) = 707.97
Molar volume ( cub.cm/mol.) = 53.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.4415 0.125 1.09 Na = 1.00
2 0.125 0.125 0.125 0.42 S = 1.00
3 0.9794 0.2137 0.0572 1.03 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.4415 0.125
2 2 0.125 0.125 0.125
3 3 0.9794 0.2137 0.0572
4 1 0.125 0.9415 0.625
5 2 0.125 0.625 0.625
6 3 0.9794 0.7137 0.5572
7 1 0.625 0.4415 0.625
8 2 0.625 0.125 0.625
9 3 0.4794 0.2137 0.5572
10 1 0.625 0.9415 0.125
11 2 0.625 0.625 0.125
12 3 0.4794 0.7137 0.0572
13 1 0.875 0.6915 0.375
14 2 0.875 0.375 0.375
15 3 0.0206 0.4637 0.3072
16 1 0.875 0.1915 0.875
17 2 0.875 0.875 0.875
18 3 0.0206 0.9637 0.8072
19 1 0.375 0.6915 0.875
20 2 0.375 0.375 0.875
21 3 0.5206 0.4637 0.8072
22 1 0.375 0.1915 0.375
23 2 0.375 0.875 0.375
24 3 0.5206 0.9637 0.3072
25 3 0.2294 0.4637 0.9428
26 3 0.2294 0.9637 0.4428
27 3 0.7294 0.4637 0.4428
28 3 0.7294 0.9637 0.9428
29 3 0.2706 0.7137 0.6928
30 3 0.2706 0.2137 0.1928
31 3 0.7706 0.7137 0.1928
32 3 0.7706 0.2137 0.6928
33 1 0.375 0.5585 0.375
34 3 0.2294 0.7863 0.3072
35 1 0.375 0.0585 0.875
36 3 0.2294 0.2863 0.8072
37 1 0.875 0.5585 0.875
38 3 0.7294 0.7863 0.8072
39 1 0.875 0.0585 0.375
40 3 0.7294 0.2863 0.3072
41 1 0.125 0.3085 0.625
42 3 0.2706 0.5363 0.5572
43 1 0.125 0.8085 0.125
44 3 0.2706 0.0363 0.0572
45 1 0.625 0.3085 0.125
46 3 0.7706 0.5363 0.0572
47 1 0.625 0.8085 0.625
48 3 0.7706 0.0363 0.5572
49 3 0.4794 0.5363 0.1928
50 3 0.4794 0.0363 0.6928
51 3 0.9794 0.5363 0.6928
52 3 0.9794 0.0363 0.1928
53 3 0.5206 0.2863 0.9428
54 3 0.5206 0.7863 0.4428
55 3 0.0206 0.2863 0.4428
56 3 0.0206 0.7863 0.9428
X-ray density (g/cm cub.) = 2.66
MU (1/cm) = 93.349 Mass attenuation coefficient (cm**2/g) = 35.037
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.808 6
2.5345 3
2.3345 3
2.3345 3
2.5345 3
2.4242 3
2.4242 3
2 S 1.98 4
1.4773 3
1.4773 3
1.4773 3
1.4773 3
3 O 3.264 6
3.1859 3
3.1859 3
2.387 3
2.4382 3
2.4118 3
3.1178 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 1 1 1 9.519 19.038 0.107 70.21 8 84.1 791.7
2 0 2 2 11.582 23.163 0.13 46.73 4 70.7 186.5
3 0 1 3 11.742 23.484 0.132 45.41 4 0.0 0.0
4 1 0 3 13.249 26.499 0.149 35.22 4 0.0 0.0
5 1 1 3 14.02 28.039 0.157 31.24 8 108.3 585.4
6 0 3 1 14.1 28.2 0.158 30.87 4 0.0 0.0
7 0 0 4 14.499 28.997 0.163 29.09 2 212.7 525.2
8 1 3 0 15.643 31.285 0.175 24.71 4 0.0 0.0
9 1 3 1 16.07 32.139 0.18 23.32 8 193.4 1392.7
10 2 0 2 16.926 33.852 0.189 20.84 4 194.9 631.8
11 2 2 0 17.827 35.654 0.199 18.61 4 16.6 4.1
12 0 4 0 18.296 36.591 0.204 17.58 2 28.9 5.9
13 1 3 3 19.182 38.364 0.213 15.84 8 55.5 78.0
14 2 2 2 19.314 38.629 0.215 15.6 8 108.1 291.2
15 1 1 5 20.388 40.776 0.226 13.83 8 46.2 47.2
16 0 3 5 23.055 46.111 0.254 10.49 4 0.0 0.0
17 2 2 4 23.296 46.592 0.257 10.25 8 4.5 0.3
18 3 0 1 23.529 47.058 0.259 10.02 4 0.0 0.0
19 0 4 4 23.674 47.347 0.261 9.88 4 78.3 48.3
20 3 1 0 23.704 47.408 0.261 9.85 4 0.0 0.0
21 3 1 1 24.007 48.014 0.264 9.57 8 38.7 22.8
22 0 2 6 24.017 48.035 0.264 9.56 4 48.2 17.7
23 1 3 5 24.399 48.797 0.268 9.23 8 196.5 568.5
24 1 5 1 24.742 49.484 0.272 8.94 8 73.8 77.6
25 2 4 2 25.35 50.699 0.278 8.46 8 78.2 82.5
26 0 5 3 25.786 51.572 0.282 8.14 4 0.0 0.0
27 3 1 3 26.34 52.68 0.288 7.75 8 15.6 3.0
28 0 1 7 26.429 52.859 0.289 7.69 4 0.0 0.0
29 1 5 3 27.028 54.056 0.295 7.31 8 3.2 0.1
30 1 0 7 27.22 54.44 0.297 7.19 4 0.0 0.0
31 2 0 6 27.283 54.566 0.298 7.16 4 201.2 231.1
32 3 3 1 27.611 55.222 0.301 6.96 8 113.0 141.9
33 1 1 7 27.652 55.303 0.301 6.94 8 15.9 2.8
34 2 4 4 28.679 57.359 0.312 6.39 8 87.6 78.2
35 2 2 6 28.98 57.961 0.315 6.24 8 54.8 29.9
36 0 6 2 29.159 58.318 0.316 6.15 4 75.3 27.9
37 3 3 3 29.744 59.488 0.322 5.89 8 144.5 196.0
38 0 0 8 30.047 60.094 0.325 5.75 2 58.1 7.7
39 3 0 5 30.224 60.447 0.327 5.68 4 0.0 0.0
40 3 1 5 30.628 61.255 0.331 5.51 8 66.3 38.7
41 1 3 7 30.96 61.921 0.334 5.38 8 105.4 95.4
42 1 5 5 31.254 62.507 0.337 5.27 8 3.2 0.1
43 4 0 0 31.715 63.431 0.341 5.1 2 68.0 9.4
44 2 6 0 32.634 65.269 0.35 4.8 4 162.3 100.8
45 0 7 1 33.567 67.134 0.359 4.52 4 0.0 0.0
46 2 6 2 33.615 67.23 0.359 4.5 8 14.1 1.4
47 2 4 6 33.75 67.5 0.361 4.47 8 44.1 13.9
48 3 3 5 33.76 67.52 0.361 4.46 8 77.9 43.2
49 3 5 0 33.798 67.596 0.361 4.45 4 0.0 0.0
50 3 5 1 34.04 68.08 0.363 4.39 8 50.6 17.9
51 4 2 2 34.245 68.49 0.365 4.33 8 15.5 1.7
52 1 7 0 34.393 68.785 0.367 4.3 4 0.0 0.0
53 1 7 1 34.633 69.266 0.369 4.23 8 16.8 1.9
54 4 0 4 35.61 71.221 0.378 4.0 4 154.7 76.5
55 1 1 9 35.713 71.426 0.379 3.98 8 13.4 1.1
56 2 2 8 35.936 71.873 0.381 3.93 8 19.1 2.3
57 3 5 3 35.951 71.903 0.381 3.93 8 3.1 0.1
58 0 5 7 36.026 72.053 0.382 3.91 4 0.0 0.0
59 0 4 8 36.227 72.453 0.384 3.87 4 107.0 35.4
60 2 6 4 36.481 72.962 0.386 3.82 8 123.3 92.7
61 3 1 7 36.485 72.97 0.386 3.82 8 67.4 27.7
62 1 7 3 36.531 73.061 0.386 3.81 8 80.6 39.5
63 0 6 6 37.034 74.068 0.391 3.71 4 194.7 112.4
64 1 5 7 37.061 74.121 0.391 3.71 8 33.2 6.5
65 4 2 4 37.089 74.178 0.391 3.7 8 37.7 8.4
66 0 3 9 37.627 75.255 0.396 3.61 4 0.0 0.0
67 4 4 0 37.756 75.511 0.397 3.58 4 98.6 27.8
68 1 3 9 38.646 77.292 0.405 3.44 8 66.6 24.4
69 4 4 2 38.679 77.358 0.406 3.44 8 24.0 3.1
70 0 8 0 38.891 77.782 0.408 3.41 2 31.6 1.4
71 0 7 5 39.216 78.431 0.41 3.36 4 0.0 0.0
72 3 3 7 39.397 78.794 0.412 3.33 8 89.6 42.8
73 3 5 5 39.661 79.323 0.414 3.3 8 20.9 2.3
74 0 2 10 40.186 80.372 0.419 3.23 4 2.7 0.0
75 1 7 5 40.222 80.445 0.419 3.23 8 40.5 8.5
76 2 4 8 40.301 80.601 0.42 3.22 8 15.6 1.2
77 2 6 6 41.083 82.165 0.427 3.13 8 8.1 0.3
78 4 4 4 41.414 82.829 0.429 3.09 8 46.7 10.8
79 5 1 1 41.663 83.326 0.431 3.07 8 27.7 3.8
80 4 2 6 41.671 83.341 0.432 3.07 8 36.7 6.6
81 0 8 4 42.525 85.05 0.439 2.99 4 4.6 0.1
82 2 0 10 42.753 85.506 0.441 2.97 4 131.9 41.3
83 3 7 1 42.773 85.545 0.441 2.97 8 87.5 36.3
84 5 0 3 43.112 86.223 0.444 2.95 4 0.0 0.0
85 3 0 9 43.438 86.877 0.446 2.92 4 0.0 0.0
86 5 1 3 43.465 86.931 0.447 2.92 8 4.6 0.1
87 3 1 9 43.792 87.583 0.449 2.9 8 45.3 9.5
88 2 8 2 43.793 87.586 0.449 2.9 8 2.7 0.0
89 0 1 11 43.863 87.726 0.45 2.89 4 0.0 0.0
90 2 2 10 44.167 88.334 0.452 2.87 8 53.9 13.3
91 5 3 0 44.269 88.538 0.453 2.87 4 0.0 0.0
92 1 5 9 44.344 88.688 0.454 2.86 8 31.3 4.5
93 5 3 1 44.493 88.987 0.455 2.86 8 63.3 18.2
94 1 0 11 44.5 89.0 0.455 2.85 4 0.0 0.0
95 3 7 3 44.57 89.141 0.456 2.85 8 46.6 9.9
96 1 1 11 44.853 89.706 0.458 2.84 8 1.3 0.0
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 1 1 9.519 19.038 4.65778 791.7 56.8 57.4 5.6
2 0 2 2 11.582 23.163 3.83676 186.5 13.4 13.5 5.6
3 1 1 3 14.02 28.039 3.17962 585.4 42.0 42.2 5.6
4 0 0 4 14.499 28.997 3.07675 525.2 37.7 37.8 5.6
5 1 3 1 16.07 32.139 2.78274 1392.7 100.0 100.0 5.6
6 2 0 2 16.926 33.852 2.64579 631.8 45.4 45.3 5.7
7 1 3 3 19.182 38.364 2.34432 78.0 5.6 5.6 5.7
8 2 2 2 19.314 38.629 2.32889 291.2 20.9 20.8 5.7
9 1 1 5 20.388 40.776 2.21106 47.2 3.4 3.4 5.7
10 0 4 4 23.674 47.347 1.91838 48.3 3.5 3.4 5.7
11 3 1 1 24.007 48.014 1.89327 40.6 2.9 2.9 5.7
12 1 3 5 24.399 48.797 1.86471 568.5 40.8 40.1 5.7
13 1 5 1 24.742 49.484 1.84044 77.6 5.6 5.5 5.7
14 2 4 2 25.35 50.699 1.79913 82.5 5.9 5.8 5.8
15 2 0 6 27.283 54.566 1.68043 231.1 16.6 16.2 5.8
16 3 3 1 27.611 55.222 1.662 141.9 10.2 9.9 5.8
17 2 4 4 28.679 57.359 1.60505 78.2 5.6 5.5 5.8
18 2 2 6 28.98 57.961 1.58981 29.9 2.1 2.1 5.8
19 0 6 2 29.159 58.318 1.58092 27.9 2.0 1.9 5.8
20 3 3 3 29.744 59.488 1.55259 196.0 14.1 13.6 5.8
21 3 1 5 30.628 61.255 1.51197 38.7 2.8 2.7 5.8
22 1 3 7 30.96 61.921 1.4973 95.4 6.9 6.6 5.8
23 2 6 0 32.634 65.269 1.42836 100.8 7.2 7.0 5.9
24 3 3 5 33.76 67.52 1.38611 57.1 4.1 3.9 5.9
25 3 5 1 34.04 68.08 1.37606 17.9 1.3 1.2 5.9
26 4 0 4 35.61 71.221 1.32289 76.5 5.5 5.2 5.9
27 0 4 8 36.227 72.453 1.3034 35.4 2.5 2.4 5.9
28 2 6 4 36.481 72.962 1.29556 120.4 8.6 8.2 6.0
29 1 7 3 36.531 73.061 1.29404 39.5 2.8 2.7 6.0
30 0 6 6 37.034 74.068 1.27892 118.9 8.5 8.1 6.0
31 4 4 0 37.756 75.511 1.25802 27.8 2.0 1.9 6.0
32 1 3 9 38.646 77.292 1.23342 24.4 1.7 1.6 6.0
33 3 3 7 39.397 78.794 1.21363 42.8 3.1 2.9 6.0
34 2 0 10 42.753 85.506 1.1347 77.6 5.6 5.1 6.1
35 5 3 1 44.493 88.987 1.0991 18.2 1.3 1.2 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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