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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KEMMLITZITE
1, t-alunite
(Sr,Ce)Al(3)[AsO(4)][SO(4)](OH)(6)
Hexagonal R 3(-)m Z = 4
R3(-)m
13 .3 .14
Ref.Str.:
Hak J., Johan Z., Kvacek M. Libscher W. (1969)
* Neues Jb. Mineral., Mh, 201-212
R: The coordinates of atoms are from beudantite.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.027 alpha = 90.0
b = 7.027 beta = 90.0
c = 16.51 gamma = 120.0
Unit cell volume (cub. angs.) = 706.02
Molar volume ( cub.cm/mol.) = 106.32
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 Sr = 0.5 , Ce = 0.5
2 0.0 0.5 0.5 0.0 Al = 1.00
3 0.0 0.0 0.3149 0.0 As = 0.5 , S = 0.5
4 0.0 0.0 0.4068 0.0 O = 1.00
5 0.2145 0.429 0.9468 0.0 O = 1.00
6 0.1254 0.2508 0.1343 0.0 O = 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 0.0 0.5 0.5
3 3 0.0 0.0 0.3149
4 4 0.0 0.0 0.4068
5 5 0.2145 0.429 0.9468
6 6 0.1254 0.2508 0.1343
7 2 0.5 0.5 0.5
8 2 0.5 0.0 0.5
9 5 0.571 0.7855 0.9468
10 5 0.2145 0.7855 0.9468
11 6 0.7492 0.8746 0.1343
12 6 0.1254 0.8746 0.1343
13 1 0.6667 0.3333 0.3333
14 1 0.3333 0.6667 0.6667
15 2 0.1667 0.8333 0.8333
16 2 0.8333 0.6667 0.1667
17 3 0.6667 0.3333 0.6482
18 3 0.3333 0.6667 0.9816
19 4 0.6667 0.3333 0.7401
20 4 0.3333 0.6667 0.0735
21 5 0.2377 0.1188 0.2801
22 5 0.5478 0.4522 0.6135
23 6 0.4159 0.2079 0.4676
24 6 0.4587 0.5413 0.801
25 2 0.1667 0.3333 0.8333
26 2 0.3333 0.1667 0.1667
27 2 0.6667 0.8333 0.8333
28 2 0.8333 0.1666 0.1667
29 5 0.8812 0.1188 0.2801
30 5 0.5478 0.0957 0.6135
31 5 0.8812 0.7623 0.2801
32 5 0.9043 0.4522 0.6135
33 6 0.7921 0.2079 0.4676
34 6 0.4587 0.9175 0.801
35 6 0.7921 0.5841 0.4676
36 6 0.0825 0.5412 0.801
37 3 0.0 0.0 0.6851
38 4 0.0 0.0 0.5932
39 5 0.7855 0.571 0.0532
40 6 0.8746 0.7492 0.8657
41 5 0.429 0.2145 0.0532
42 5 0.7855 0.2145 0.0532
43 6 0.2508 0.1254 0.8657
44 6 0.8746 0.1254 0.8657
45 3 0.3333 0.6667 0.3518
46 3 0.6667 0.3333 0.0184
47 4 0.3333 0.6667 0.2599
48 4 0.6667 0.3333 0.9265
49 5 0.7623 0.8812 0.7199
50 5 0.4522 0.5478 0.3865
51 6 0.5841 0.7921 0.5324
52 6 0.5413 0.4587 0.199
53 5 0.1188 0.8812 0.7199
54 5 0.4522 0.9043 0.3865
55 5 0.1188 0.2377 0.7199
56 5 0.0957 0.5478 0.3865
57 6 0.2079 0.7921 0.5324
58 6 0.5413 0.0825 0.199
59 6 0.2079 0.4159 0.5324
60 6 0.9175 0.4588 0.199
X-ray density (g/cm cub.) = 3.71
MU (1/cm) = 468.111 Mass attenuation coefficient (cm**2/g) = 126.221
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr ,Ce 3.072 12
2.7545 5
2.6918 6
2.7545 5
2.7546 5
2.6918 6
2.6918 6
2.7545 5
2.6918 6
2.7545 5
2.7546 5
2.6918 6
2.6918 6
2 Al 2.316 6
1.9616 5
1.9062 6
1.9064 6
1.9616 5
1.9062 6
1.9064 6
3 As ,S 2.46 4
1.5173 4
1.5561 5
1.5561 5
1.5561 5
4 O 3.264 7
2.5427 5
2.7227 6
2.5427 5
2.5427 5
2.7228 6
2.7227 6
3.0775 4
5 O 3.264 9
2.5051 5
2.5051 5
2.5426 4
2.8304 6
2.8304 6
3.1466 5
3.1467 5
2.6369 6
2.637 6
6 O 3.264 9
2.6436 6
2.6436 6
2.7228 4
2.8303 5
2.8303 5
2.6369 5
2.637 5
2.7473 6
2.7473 6
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 9.012 18.025 0.088 78.57 6 107.4 1090.9
2 0 0 3 9.354 18.708 0.091 72.78 2 128.3 481.1
3 1 0 -2 10.521 21.043 0.102 57.07 6 22.9 36.0
4 1 1 0 14.749 29.497 0.142 28.04 6 230.9 1799.2
5 1 0 4 15.18 30.36 0.146 26.36 6 62.0 121.9
6 2 0 -1 17.392 34.785 0.167 19.64 6 76.2 137.1
7 1 1 3 17.58 35.16 0.169 19.18 12 274.8 3487.8
8 1 0 -5 17.95 35.9 0.172 18.33 6 12.9 3.7
9 2 0 2 18.258 36.516 0.175 17.66 6 73.7 115.3
10 0 0 6 18.969 37.939 0.182 16.23 2 249.8 406.5
11 2 0 -4 21.42 42.841 0.204 12.38 6 120.6 216.9
12 2 1 1 23.118 46.237 0.219 10.43 12 63.8 102.1
13 2 0 5 23.562 47.124 0.223 9.99 6 91.5 100.5
14 2 1 -2 23.809 47.618 0.226 9.75 12 117.4 323.6
15 1 0 7 23.999 47.998 0.227 9.58 6 273.4 862.1
16 1 1 6 24.386 48.773 0.231 9.24 12 134.9 404.7
17 3 0 0 26.164 52.328 0.246 7.87 6 130.1 160.2
18 2 1 4 26.435 52.87 0.249 7.69 12 97.0 174.3
19 1 0 -8 27.236 54.472 0.256 7.18 6 11.4 1.1
20 3 0 -3 28.031 56.061 0.263 6.73 6 336.9 919.3
21 3 0 3 28.031 56.061 0.263 6.73 6 142.0 163.3
22 2 1 -5 28.289 56.578 0.265 6.59 12 46.6 34.4
23 2 0 -7 28.674 57.348 0.268 6.39 6 17.9 2.5
24 0 0 9 29.182 58.365 0.273 6.14 2 6.0 0.1
25 2 2 0 30.608 61.215 0.285 5.52 6 337.4 756.7
26 2 0 8 31.581 63.162 0.293 5.15 6 74.8 34.7
27 3 1 -1 32.189 64.377 0.298 4.94 12 52.2 32.4
28 2 2 3 32.308 64.616 0.299 4.9 12 108.9 139.9
29 3 1 2 32.746 65.491 0.302 4.76 12 10.2 1.2
30 2 1 7 32.9 65.801 0.304 4.72 12 119.3 161.5
31 3 0 -6 33.217 66.434 0.306 4.62 6 129.3 92.9
32 3 0 6 33.217 66.434 0.306 4.62 6 127.0 89.6
33 1 1 9 33.37 66.741 0.307 4.57 12 159.2 279.1
34 1 0 10 34.149 68.299 0.314 4.36 6 127.7 85.6
35 3 1 -4 34.928 69.855 0.32 4.16 12 21.0 4.4
36 2 1 -8 35.612 71.225 0.326 4.0 12 57.5 31.9
37 4 0 1 36.186 72.373 0.33 3.88 6 24.1 2.7
38 3 1 5 36.524 73.049 0.333 3.81 12 98.0 88.0
39 4 0 -2 36.714 73.428 0.334 3.77 6 135.7 83.6
40 2 2 6 37.162 74.324 0.338 3.69 12 212.7 401.8
41 1 0 -11 37.865 75.73 0.343 3.57 6 3.5 0.1
42 2 0 -10 38.052 76.105 0.345 3.54 6 310.8 411.0
43 4 0 4 38.799 77.598 0.35 3.42 6 151.5 94.5
44 3 2 1 40.013 80.026 0.359 3.25 12 87.9 60.5
45 4 0 -5 40.34 80.681 0.362 3.21 6 12.1 0.6
46 3 2 -2 40.524 81.049 0.363 3.19 12 28.3 6.2
47 0 0 12 40.551 81.102 0.363 3.19 2 100.6 12.9
48 3 1 -7 40.667 81.334 0.364 3.17 12 142.6 155.4
49 3 0 -9 41.102 82.204 0.367 3.13 6 219.2 180.8
50 3 0 9 41.102 82.204 0.367 3.13 6 113.6 48.6
51 2 0 11 41.644 83.288 0.371 3.07 6 59.8 13.2
52 2 1 10 41.827 83.654 0.373 3.05 12 92.3 62.6
53 4 1 0 42.342 84.683 0.377 3.01 12 173.8 218.7
54 3 2 4 42.558 85.115 0.378 2.99 12 36.0 9.3
55 3 1 8 43.205 86.41 0.383 2.94 12 0.7 0.0
56 4 1 -3 43.859 87.717 0.387 2.89 12 171.3 204.3
57 4 1 3 43.859 87.717 0.387 2.89 12 212.5 314.4
58 3 2 -5 44.074 88.148 0.389 2.88 12 3.9 0.1
59 1 1 12 44.282 88.564 0.39 2.87 12 104.6 75.5
60 4 0 7 44.397 88.794 0.391 2.86 6 21.5 1.6
61 2 2 9 44.827 89.655 0.394 2.84 12 53.1 19.2
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 9.012 18.025 5.71002 1090.9 31.3 31.7 5.6
2 0 0 3 9.354 18.708 5.50333 481.1 13.8 14.0 5.6
3 1 0 2 10.521 21.043 4.89839 36.0 1.0 1.0 5.6
4 1 1 0 14.749 29.497 3.5135 1799.2 51.6 51.8 5.6
5 1 0 4 15.18 30.36 3.41592 121.9 3.5 3.5 5.6
6 2 0 1 17.392 34.785 2.99238 137.1 3.9 3.9 5.7
7 1 1 3 17.58 35.16 2.96143 3487.8 100.0 100.0 5.7
8 2 0 2 18.258 36.516 2.85501 115.3 3.3 3.3 5.7
9 0 0 6 18.969 37.939 2.75167 406.5 11.7 11.6 5.7
10 2 0 4 21.42 42.841 2.44919 216.9 6.2 6.2 5.7
11 2 1 1 23.118 46.237 2.27812 102.1 2.9 2.9 5.7
12 2 0 5 23.562 47.124 2.23761 100.5 2.9 2.8 5.7
13 2 1 2 23.809 47.618 2.21572 323.6 9.3 9.2 5.7
14 1 0 7 23.999 47.998 2.19918 862.1 24.7 24.4 5.7
15 1 1 6 24.386 48.773 2.16636 404.7 11.6 11.4 5.7
16 3 0 0 26.164 52.328 2.02852 160.2 4.6 4.5 5.8
17 2 1 4 26.435 52.87 2.00921 174.3 5.0 4.9 5.8
18 3 0 3 28.031 56.061 1.90334 1082.6 31.0 30.3 5.8
19 2 2 0 30.608 61.215 1.75675 756.7 21.7 21.0 5.8
20 2 2 3 32.308 64.616 1.67355 139.9 4.0 3.9 5.9
21 2 1 7 32.9 65.801 1.64671 161.5 4.6 4.5 5.9
22 3 0 6 33.217 66.434 1.6328 182.5 5.2 5.0 5.9
23 1 1 9 33.37 66.741 1.62614 279.1 8.0 7.7 5.9
24 1 0 10 34.149 68.299 1.5934 85.6 2.5 2.4 5.9
25 3 1 5 36.524 73.049 1.50288 88.0 2.5 2.4 6.0
26 4 0 2 36.714 73.428 1.49619 83.6 2.4 2.3 6.0
27 2 2 6 37.162 74.324 1.48071 401.8 11.5 10.9 6.0
28 2 0 10 38.052 76.105 1.45115 411.0 11.8 11.1 6.0
29 4 0 4 38.799 77.598 1.4275 94.5 2.7 2.6 6.0
30 3 2 1 40.013 80.026 1.39116 60.5 1.7 1.6 6.0
31 3 1 7 40.667 81.334 1.37258 155.4 4.5 4.2 6.1
32 3 0 9 41.102 82.204 1.3606 229.4 6.6 6.1 6.1
33 2 1 10 41.827 83.654 1.34125 62.6 1.8 1.7 6.1
34 4 1 0 42.342 84.683 1.32798 218.7 6.3 5.8 6.1
35 4 1 3 43.859 87.717 1.29093 518.7 14.9 13.7 6.2
36 1 1 12 44.282 88.564 1.28111 75.5 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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