Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
TUGTUPITE
1
Na(8)Al(2)Be(2)Si(8)O(24)(Cl,S)(2)
Tetragonal I 4(-) Z = 1
I4(-)
12 .7 .1991
Ref.Str.:
Dan M. (1966)
* Acta Cryst., 20, 812-816
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.583 alpha = 90.0
b = 8.583 beta = 90.0
c = 8.817 gamma = 90.0
Unit cell volume (cub. angs.) = 649.53
Molar volume ( cub.cm/mol.) = 391.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1471 0.1332 0.4431 0.0 O = 1.00
2 0.3467 0.0362 0.6512 0.0 O = 1.00
3 0.4261 0.1506 0.1347 0.0 O = 1.00
4 0.1575 0.197 0.1815 0.0 Na = 1.00
5 0.0134 0.2535 0.4956 0.0 Si = 1.00
6 0.0 0.5 0.25 0.0 Be = 1.00
7 0.0 0.5 0.75 0.0 Al = 1.00
8 0.0 0.0 0.0 0.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1471 0.1332 0.4431
2 2 0.3467 0.0362 0.6512
3 3 0.4261 0.1506 0.1347
4 4 0.1575 0.197 0.1815
5 5 0.0134 0.2535 0.4956
6 6 0.0 0.5 0.25
7 7 0.0 0.5 0.75
8 8 0.0 0.0 0.0
9 1 0.1332 0.8529 0.5569
10 1 0.8529 0.8668 0.4431
11 1 0.8668 0.1471 0.5569
12 2 0.0362 0.6533 0.3488
13 2 0.6533 0.9638 0.6512
14 2 0.9638 0.3467 0.3488
15 3 0.1506 0.5739 0.8653
16 3 0.5739 0.8494 0.1347
17 3 0.8494 0.4261 0.8653
18 4 0.197 0.8425 0.8185
19 4 0.8425 0.803 0.1815
20 4 0.803 0.1575 0.8185
21 5 0.2535 0.9866 0.5044
22 5 0.9866 0.7465 0.4956
23 5 0.7465 0.0134 0.5044
24 6 0.5 0.0 0.75
25 7 0.5 0.0 0.25
26 1 0.3529 0.3668 0.9431
27 2 0.1533 0.4638 0.1512
28 3 0.0739 0.3494 0.6347
29 4 0.3425 0.303 0.6815
30 5 0.4866 0.2465 0.9956
31 8 0.5 0.5 0.5
32 1 0.3668 0.6471 0.0569
33 1 0.6471 0.6332 0.9431
34 1 0.6332 0.3529 0.0569
35 2 0.4638 0.8467 0.8488
36 2 0.8467 0.5362 0.1512
37 2 0.5362 0.1533 0.8488
38 3 0.3494 0.9261 0.3653
39 3 0.9261 0.6506 0.6347
40 3 0.6506 0.0739 0.3653
41 4 0.303 0.6575 0.3185
42 4 0.6575 0.697 0.6815
43 4 0.697 0.3425 0.3185
44 5 0.2465 0.5134 0.0044
45 5 0.5134 0.7535 0.9956
46 5 0.7535 0.4866 0.0044
X-ray density (g/cm cub.) = 2.39
MU (1/cm) = 86.212 Mass attenuation coefficient (cm**2/g) = 36.06
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 O 3.264 6
2.6447 2
2.6094 1
2.6094 1
2.5543 2
2.5869 3
2.5778 3
2 O 3.264 6
2.6447 1
2.5543 1
2.7039 2
2.5867 2
2.5867 2
2.6922 3
3 O 3.264 6
2.8797 3
2.5869 1
2.5778 1
2.6922 2
2.8775 3
2.8775 3
4 Na 2.808 4
2.3723 1
2.3756 3
2.5673 2
2.3058 2
5 Si 2.1 4
1.6116 1
1.646 1
1.58 2
1.5657 3
6 Be 2.04 4
1.6083 2
1.6083 2
1.6083 2
1.6083 2
7 Al 2.316 4
1.7626 3
1.7626 3
1.7626 3
1.7626 3
8 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 1 7.195 14.39 0.081 124.54 8 52.4 649.1
2 1 1 0 7.292 14.583 0.082 121.2 4 26.5 80.5
3 0 0 2 10.063 20.125 0.113 62.6 2 65.4 127.0
4 2 0 0 10.34 20.68 0.117 59.17 4 24.6 33.8
5 1 1 2 12.472 24.943 0.14 40.01 8 89.9 612.9
6 1 2 1 12.643 25.285 0.142 38.89 8 114.9 974.0
7 2 1 1 12.643 25.285 0.142 38.89 8 110.3 897.3
8 2 0 2 14.507 29.013 0.163 29.05 8 17.1 16.1
9 2 2 0 14.705 29.409 0.165 28.22 4 33.9 30.8
10 1 0 3 16.083 32.166 0.18 23.28 8 43.2 82.3
11 3 0 1 16.443 32.885 0.184 22.19 8 47.3 94.2
12 1 3 0 16.487 32.974 0.184 22.06 4 15.0 4.7
13 3 1 0 16.487 32.974 0.184 22.06 4 55.1 63.4
14 2 2 2 17.948 35.897 0.2 18.33 8 97.9 333.5
15 1 2 3 19.274 38.549 0.214 15.67 8 45.0 60.3
16 2 1 3 19.274 38.549 0.214 15.67 8 70.6 148.1
17 1 3 2 19.468 38.935 0.216 15.33 8 47.3 65.1
18 3 1 2 19.468 38.935 0.216 15.33 8 43.2 54.2
19 2 3 1 19.583 39.165 0.218 15.13 8 66.9 128.2
20 3 2 1 19.583 39.165 0.218 15.13 8 47.0 63.5
21 0 0 4 20.454 40.908 0.227 13.73 2 42.8 11.9
22 4 0 0 21.038 42.075 0.233 12.89 4 40.2 19.8
23 1 1 4 21.826 43.652 0.241 11.87 8 89.8 181.7
24 3 0 3 22.07 44.14 0.244 11.58 8 110.0 265.8
25 1 4 1 22.346 44.692 0.247 11.26 8 80.4 138.1
26 4 1 1 22.346 44.692 0.247 11.26 8 77.7 128.9
27 3 3 0 22.38 44.761 0.247 11.22 4 123.1 161.1
28 2 0 4 23.132 46.264 0.255 10.41 8 33.7 22.4
29 4 0 2 23.531 47.062 0.259 10.02 8 68.1 88.1
30 2 4 0 23.663 47.325 0.261 9.89 4 39.1 14.3
31 4 2 0 23.663 47.325 0.261 9.89 4 40.3 15.3
32 2 3 3 24.608 49.216 0.27 9.05 8 34.0 19.8
33 3 2 3 24.608 49.216 0.27 9.05 8 66.7 76.3
34 3 3 2 24.767 49.534 0.272 8.92 8 26.0 11.4
35 2 2 4 25.589 51.178 0.28 8.28 8 52.9 44.0
36 2 4 2 25.959 51.919 0.284 8.01 8 19.1 5.5
37 4 2 2 25.959 51.919 0.284 8.01 8 61.5 57.5
38 1 0 5 26.483 52.967 0.289 7.66 8 22.5 7.3
39 1 3 4 26.755 53.51 0.292 7.48 8 29.4 12.3
40 3 1 4 26.755 53.51 0.292 7.48 8 20.1 5.8
41 1 4 3 26.965 53.93 0.294 7.35 8 49.1 33.6
42 4 1 3 26.965 53.93 0.294 7.35 8 16.2 3.6
43 3 4 1 27.203 54.407 0.297 7.2 8 34.1 15.9
44 4 3 1 27.203 54.407 0.297 7.2 8 85.3 99.4
45 5 0 1 27.203 54.407 0.297 7.2 8 25.2 8.6
46 1 5 0 27.233 54.466 0.297 7.18 4 4.1 0.1
47 5 1 0 27.233 54.466 0.297 7.18 4 20.5 2.9
48 1 2 5 28.732 57.463 0.312 6.36 8 50.5 30.7
49 2 1 5 28.732 57.463 0.312 6.36 8 25.2 7.7
50 1 5 2 29.33 58.659 0.318 6.07 8 47.7 26.2
51 5 1 2 29.33 58.659 0.318 6.07 8 10.7 1.3
52 2 5 1 29.414 58.829 0.319 6.03 8 42.5 20.7
53 5 2 1 29.414 58.829 0.319 6.03 8 50.4 29.1
54 4 0 4 30.065 60.13 0.325 5.75 8 121.7 161.3
55 4 4 0 30.509 61.018 0.33 5.56 4 108.5 62.1
56 3 0 5 30.872 61.744 0.333 5.42 8 55.3 31.4
57 3 3 4 31.118 62.237 0.335 5.32 8 22.1 4.9
58 3 4 3 31.309 62.619 0.337 5.25 8 53.4 28.3
59 4 3 3 31.309 62.619 0.337 5.25 8 37.5 14.0
60 5 0 3 31.309 62.619 0.337 5.25 8 50.3 25.2
61 3 5 0 31.554 63.107 0.34 5.16 4 34.7 5.9
62 5 3 0 31.554 63.107 0.34 5.16 4 22.4 2.5
63 0 0 6 31.613 63.226 0.34 5.14 2 126.3 38.8
64 2 4 4 32.152 64.304 0.345 4.95 8 72.8 49.8
65 4 2 4 32.152 64.304 0.345 4.95 8 72.3 49.1
66 4 4 2 32.473 64.946 0.349 4.85 8 102.7 97.0
67 6 0 0 32.579 65.159 0.35 4.82 4 95.6 41.7
68 1 1 6 32.638 65.275 0.35 4.8 8 19.3 3.4
69 2 3 5 32.93 65.859 0.353 4.71 8 74.2 49.1
70 3 2 5 32.93 65.859 0.353 4.71 8 76.8 52.6
71 2 5 3 33.352 66.704 0.357 4.58 8 88.2 67.5
72 5 2 3 33.352 66.704 0.357 4.58 8 36.7 11.7
73 3 5 2 33.484 66.967 0.358 4.54 8 29.0 7.2
74 5 3 2 33.484 66.967 0.358 4.54 8 89.5 68.9
75 1 6 1 33.562 67.125 0.359 4.52 8 6.3 0.3
76 6 1 1 33.562 67.125 0.359 4.52 8 56.7 27.6
77 2 0 6 33.646 67.292 0.36 4.5 8 15.6 2.1
78 6 0 2 34.479 68.959 0.367 4.27 8 22.5 4.1
79 2 6 0 34.583 69.166 0.368 4.25 4 43.0 7.5
80 6 2 0 34.583 69.166 0.368 4.25 4 8.5 0.3
81 1 4 5 34.923 69.846 0.372 4.16 8 59.5 28.0
82 4 1 5 34.923 69.846 0.372 4.16 8 24.9 4.9
83 1 5 4 35.154 70.309 0.374 4.11 8 41.0 13.1
84 5 1 4 35.154 70.309 0.374 4.11 8 35.5 9.8
85 4 5 1 35.539 71.077 0.377 4.02 8 28.2 6.0
86 5 4 1 35.539 71.077 0.377 4.02 8 54.5 22.7
87 2 2 6 35.62 71.24 0.378 4.0 8 58.8 26.3
88 2 6 2 36.433 72.866 0.385 3.83 8 36.6 9.7
89 6 2 2 36.433 72.866 0.385 3.83 8 66.1 31.7
90 1 3 6 36.589 73.178 0.387 3.8 8 62.7 28.3
91 3 1 6 36.589 73.178 0.387 3.8 8 36.1 9.4
92 1 6 3 37.269 74.537 0.393 3.67 8 61.1 25.9
93 6 1 3 37.269 74.537 0.393 3.67 8 56.4 22.2
94 3 6 1 37.469 74.938 0.395 3.63 8 60.8 25.5
95 6 3 1 37.469 74.938 0.395 3.63 8 29.8 6.1
96 4 4 4 38.048 76.096 0.4 3.54 8 107.6 77.6
97 1 0 7 38.177 76.354 0.401 3.52 8 35.6 8.4
98 3 4 5 38.772 77.545 0.406 3.42 8 18.5 2.2
99 4 3 5 38.772 77.545 0.406 3.42 8 37.2 9.0
100 5 0 5 38.772 77.545 0.406 3.42 8 12.1 1.0
101 3 5 4 38.995 77.99 0.408 3.39 8 19.4 2.4
102 5 3 4 38.995 77.99 0.408 3.39 8 37.7 9.1
103 4 5 3 39.168 78.336 0.41 3.37 8 8.8 0.5
104 5 4 3 39.168 78.336 0.41 3.37 8 15.8 1.6
105 7 0 1 39.365 78.73 0.412 3.34 8 31.2 6.2
106 1 7 0 39.39 78.779 0.412 3.33 4 14.9 0.7
107 5 5 0 39.39 78.779 0.412 3.33 4 4.8 0.1
108 7 1 0 39.39 78.779 0.412 3.33 4 10.6 0.4
109 4 0 6 39.444 78.887 0.412 3.33 8 54.5 18.8
110 6 0 4 39.935 79.871 0.417 3.26 8 29.0 5.2
111 1 2 7 40.063 80.125 0.418 3.25 8 63.9 25.1
112 2 1 7 40.063 80.125 0.418 3.25 8 84.5 44.0
113 4 6 0 40.328 80.656 0.42 3.21 4 41.8 5.3
114 6 4 0 40.328 80.656 0.42 3.21 4 16.5 0.8
115 3 3 6 40.381 80.763 0.421 3.21 8 74.4 33.6
116 2 5 5 40.65 81.301 0.423 3.18 8 65.7 26.0
117 5 2 5 40.65 81.301 0.423 3.18 8 49.3 14.6
118 3 6 3 41.041 82.083 0.426 3.13 8 85.8 43.7
119 6 3 3 41.041 82.083 0.426 3.13 8 66.4 26.2
120 1 7 2 41.163 82.326 0.427 3.12 8 90.6 48.6
121 5 5 2 41.163 82.326 0.427 3.12 8 51.9 16.0
122 7 1 2 41.163 82.326 0.427 3.12 8 30.0 5.3
123 2 7 1 41.236 82.473 0.428 3.11 8 26.0 4.0
124 7 2 1 41.236 82.473 0.428 3.11 8 80.2 38.0
125 2 4 6 41.314 82.628 0.429 3.1 8 17.4 1.8
126 4 2 6 41.314 82.628 0.429 3.1 8 22.3 2.9
127 2 6 4 41.801 83.602 0.433 3.06 8 33.8 6.6
128 6 2 4 41.801 83.602 0.433 3.06 8 34.6 7.0
129 3 0 7 41.927 83.854 0.434 3.04 8 53.8 16.7
130 4 6 2 42.093 84.185 0.435 3.03 8 42.9 10.6
131 6 4 2 42.093 84.185 0.435 3.03 8 17.5 1.8
132 7 0 3 42.898 85.796 0.442 2.96 8 50.3 14.2
133 3 7 0 43.116 86.232 0.444 2.95 4 49.4 6.8
134 7 3 0 43.116 86.232 0.444 2.95 4 12.5 0.4
135 2 3 7 43.778 87.557 0.449 2.9 8 26.9 4.0
136 3 2 7 43.778 87.557 0.449 2.9 8 33.8 6.3
137 1 5 6 44.093 88.186 0.452 2.88 8 34.3 6.4
138 5 1 6 44.093 88.186 0.452 2.88 8 49.6 13.4
139 0 0 8 44.339 88.678 0.454 2.86 2 52.0 3.7
140 1 6 5 44.359 88.718 0.454 2.86 8 37.8 7.8
141 6 1 5 44.359 88.718 0.454 2.86 8 94.3 48.3
142 2 7 3 44.746 89.491 0.457 2.84 8 41.0 9.1
143 7 2 3 44.746 89.491 0.457 2.84 8 31.1 5.2
144 3 7 2 44.866 89.733 0.458 2.84 8 39.6 8.5
145 7 3 2 44.866 89.733 0.458 2.84 8 50.9 13.9
146 5 6 1 44.939 89.878 0.459 2.83 8 51.9 14.5
147 6 5 1 44.939 89.878 0.459 2.83 8 68.1 24.9
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 1 7.195 14.39 6.15016 649.1 34.7 34.9 5.6
2 1 1 0 7.292 14.583 6.0691 80.5 4.3 4.3 5.6
3 0 0 2 10.063 20.125 4.4085 127.0 6.8 6.8 5.6
4 2 0 0 10.34 20.68 4.2915 33.8 1.8 1.8 5.6
5 1 1 2 12.472 24.943 3.56682 612.9 32.8 32.8 5.6
6 1 2 1 12.643 25.285 3.51939 1871.3 100.0 100.0 5.6
7 2 2 0 14.705 29.409 3.03455 30.8 1.6 1.6 5.6
8 1 0 3 16.083 32.166 2.78051 82.3 4.4 4.4 5.6
9 3 0 1 16.443 32.885 2.72132 94.2 5.0 5.0 5.6
10 3 1 0 16.487 32.974 2.71418 68.2 3.6 3.6 5.6
11 2 2 2 17.948 35.897 2.49961 333.5 17.8 17.7 5.7
12 2 1 3 19.274 38.549 2.33352 208.3 11.1 11.0 5.7
13 1 3 2 19.468 38.935 2.31126 119.3 6.4 6.3 5.7
14 2 3 1 19.583 39.165 2.29821 191.7 10.2 10.1 5.7
15 4 0 0 21.038 42.075 2.14575 19.8 1.1 1.0 5.7
16 1 1 4 21.826 43.652 2.07183 181.7 9.7 9.5 5.7
17 3 0 3 22.07 44.14 2.05005 265.8 14.2 14.0 5.7
18 1 4 1 22.346 44.692 2.02598 267.0 14.3 14.0 5.7
19 3 3 0 22.38 44.761 2.02303 161.1 8.6 8.5 5.7
20 2 0 4 23.132 46.264 1.96073 22.4 1.2 1.2 5.7
21 4 0 2 23.531 47.062 1.92935 88.1 4.7 4.6 5.7
22 4 2 0 23.663 47.325 1.91922 29.6 1.6 1.5 5.7
23 3 2 3 24.608 49.216 1.84983 96.1 5.1 5.0 5.7
24 2 2 4 25.589 51.178 1.78341 44.0 2.4 2.3 5.8
25 4 2 2 25.959 51.919 1.75969 63.1 3.4 3.3 5.8
26 1 4 3 26.965 53.93 1.69873 37.2 2.0 1.9 5.8
27 4 3 1 27.203 54.407 1.68496 124.0 6.6 6.4 5.8
28 1 2 5 28.732 57.463 1.60239 38.4 2.1 2.0 5.8
29 1 5 2 29.33 58.659 1.57253 27.6 1.5 1.4 5.8
30 5 2 1 29.414 58.829 1.5684 49.8 2.7 2.6 5.8
31 4 0 4 30.065 60.13 1.53754 161.3 8.6 8.3 5.8
32 4 4 0 30.509 61.018 1.51727 62.1 3.3 3.2 5.8
33 3 0 5 30.872 61.744 1.50116 31.4 1.7 1.6 5.8
34 3 4 3 31.309 62.619 1.48228 67.5 3.6 3.5 5.8
35 0 0 6 31.613 63.226 1.4695 38.8 2.1 2.0 5.9
36 2 4 4 32.152 64.304 1.44745 98.9 5.3 5.1 5.9
37 4 4 2 32.473 64.946 1.43468 97.0 5.2 5.0 5.9
38 6 0 0 32.579 65.159 1.4305 41.7 2.2 2.1 5.9
39 3 2 5 32.93 65.859 1.41697 101.7 5.4 5.2 5.9
40 2 5 3 33.352 66.704 1.40106 79.2 4.2 4.0 5.9
41 5 3 2 33.484 66.967 1.3962 76.2 4.1 3.9 5.9
42 6 1 1 33.562 67.125 1.39331 27.6 1.5 1.4 5.9
43 1 4 5 34.923 69.846 1.34553 32.9 1.8 1.7 5.9
44 1 5 4 35.154 70.309 1.3378 22.9 1.2 1.2 5.9
45 5 4 1 35.539 71.077 1.32521 28.7 1.5 1.5 5.9
46 2 2 6 35.62 71.24 1.32258 26.3 1.4 1.3 5.9
47 6 2 2 36.433 72.866 1.29703 41.4 2.2 2.1 6.0
48 1 3 6 36.589 73.178 1.29226 37.7 2.0 1.9 6.0
49 1 6 3 37.269 74.537 1.27203 48.1 2.6 2.4 6.0
50 3 6 1 37.469 74.938 1.26622 31.6 1.7 1.6 6.0
51 4 4 4 38.048 76.096 1.24981 77.6 4.1 3.9 6.0
52 4 0 6 39.444 78.887 1.21243 18.8 1.0 0.9 6.0
53 2 1 7 40.063 80.125 1.19678 69.1 3.7 3.4 6.0
54 3 3 6 40.381 80.763 1.18894 33.6 1.8 1.7 6.1
55 2 5 5 40.65 81.301 1.18242 40.6 2.2 2.0 6.1
56 3 6 3 41.041 82.083 1.17313 69.9 3.7 3.5 6.1
57 1 7 2 41.163 82.326 1.17027 69.9 3.7 3.4 6.1
58 7 2 1 41.236 82.473 1.16857 42.0 2.2 2.1 6.1
59 5 1 6 44.093 88.186 1.107 19.9 1.1 1.0 6.2
60 6 1 5 44.359 88.718 1.10174 59.7 3.2 2.9 6.2
61 7 3 2 44.866 89.733 1.09189 22.4 1.2 1.1 6.2
62 6 5 1 44.939 89.878 1.0905 39.4 2.1 1.9 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)
|