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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ARSENOGORCEIXITE
1, t-alunite, DN
BaAl(3)H[AsO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
10 .12 .96
Ref.Str.:
Author (1996)
* Amer. Mineral., 81, 249-254
R: The coordinates of atoms are considered to equal to those of crandallite.
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.1 alpha = 90.0
b = 7.1 beta = 90.0
c = 16.192 gamma = 120.0
Unit cell volume (cub. angs.) = 706.88
Molar volume ( cub.cm/mol.) = 141.93
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.049 0.0 0.0 0.0 Ba = 0.17, Ba = 0.0
2 0.0 0.0 0.3137 0.0 As = 1.00
3 0.5 0.0 0.5 0.0 Al = 1.00
4 0.0 0.0 0.4076 0.0 O = 1.00
5 0.2142 0.7858 0.9471 0.0 O = 1.00
6 0.1237 0.8763 0.1353 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.049 0.0 0.0
2 2 0.0 0.0 0.3137
3 3 0.5 0.0 0.5
4 4 0.0 0.0 0.4076
5 5 0.2142 0.7858 0.9471
6 6 0.1237 0.8763 0.1353
7 1 0.0 0.049 0.0
8 1 0.951 0.951 0.0
9 3 0.0 0.5 0.5
10 3 0.5 0.5 0.5
11 5 0.2142 0.4284 0.9471
12 5 0.5716 0.7858 0.9471
13 6 0.1237 0.2474 0.1353
14 6 0.7526 0.8763 0.1353
15 1 0.6667 0.3823 0.3333
16 1 0.2843 0.6177 0.6667
17 2 0.6667 0.3333 0.647
18 2 0.3333 0.6667 0.9804
19 3 0.6667 0.8333 0.8333
20 3 0.8333 0.1667 0.1667
21 4 0.6667 0.3333 0.7409
22 4 0.3333 0.6667 0.0743
23 5 0.8809 0.7617 0.2804
24 5 0.9049 0.4525 0.6138
25 6 0.7904 0.5807 0.4686
26 6 0.0859 0.543 0.802
27 1 0.6177 0.2843 0.3333
28 1 0.3823 0.6667 0.6667
29 1 0.7157 0.3333 0.3333
30 1 0.3333 0.7157 0.6667
31 3 0.1667 0.8333 0.8333
32 3 0.8333 0.6667 0.1667
33 3 0.1667 0.3333 0.8333
34 3 0.3333 0.1666 0.1667
35 5 0.2383 0.1191 0.2804
36 5 0.5475 0.4525 0.6138
37 5 0.8809 0.1191 0.2804
38 5 0.5475 0.0951 0.6138
39 6 0.4193 0.2096 0.4686
40 6 0.457 0.543 0.802
41 6 0.7904 0.2096 0.4686
42 6 0.457 0.9141 0.802
43 1 0.049 0.049 0.0
44 1 0.0 0.951 0.0
45 1 0.951 0.0 0.0
46 1 0.6667 0.2843 0.3333
47 1 0.2843 0.6667 0.6667
48 1 0.6177 0.3333 0.3333
49 1 0.3823 0.7157 0.6667
50 1 0.7157 0.3823 0.3333
51 1 0.3333 0.6177 0.6667
52 2 0.0 0.0 0.6863
53 4 0.0 0.0 0.5924
54 5 0.7858 0.2142 0.0529
55 6 0.8763 0.1237 0.8647
56 5 0.7858 0.5716 0.0529
57 5 0.4284 0.2142 0.0529
58 6 0.8763 0.7526 0.8647
59 6 0.2474 0.1237 0.8647
60 2 0.3333 0.6667 0.353
61 2 0.6667 0.3333 0.0196
62 4 0.3333 0.6667 0.2591
63 4 0.6667 0.3333 0.9257
64 5 0.1191 0.2383 0.7196
65 5 0.0951 0.5475 0.3862
66 6 0.2096 0.4193 0.5314
67 6 0.9141 0.457 0.198
68 5 0.7617 0.8809 0.7196
69 5 0.4525 0.5475 0.3862
70 5 0.1191 0.8809 0.7196
71 5 0.4525 0.9049 0.3862
72 6 0.5807 0.7904 0.5314
73 6 0.543 0.457 0.198
74 6 0.2096 0.7904 0.5314
75 6 0.543 0.0859 0.198
X-ray density (g/cm cub.) = 4.17
MU (1/cm) = 453.836 Mass attenuation coefficient (cm**2/g) = 108.746
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba ,Ba 3.288 12
2.4912 5
2.5136 6
2.7916 5
3.0627 5
2.6897 6
2.855 6
3.0628 5
2.855 6
2.7916 5
2.4912 5
2.6897 6
2.5135 6
2 As 2.46 4
1.5204 4
1.561 5
1.561 5
1.561 5
3 Al 2.316 6
1.9325 5
1.9118 6
1.9118 6
1.9325 5
1.9118 6
1.9118 6
4 O 3.264 7
2.5271 5
2.7609 6
2.5271 5
2.5272 5
2.7609 6
2.761 6
2.9923 4
5 O 3.264 10
3.2442 6
2.5376 5
2.5376 5
2.527 4
2.7848 6
2.7847 6
3.1422 5
3.1422 5
2.6507 6
2.6507 6
6 O 3.264 10
3.2442 5
2.6347 6
2.6347 6
2.761 4
2.7846 5
2.7846 5
2.6506 5
2.6506 5
2.7709 6
2.771 6
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 7.701 15.402 0.087 108.43 6 107.4 1501.6
2 0 0 3 8.205 16.41 0.093 95.25 2 182.6 1271.6
3 1 0 -2 9.051 18.101 0.102 77.89 6 41.9 164.4
4 1 1 0 12.532 25.063 0.141 39.61 6 278.5 3688.4
5 1 0 4 13.169 26.338 0.148 35.68 6 76.1 248.4
6 2 0 -1 14.775 29.55 0.166 27.94 6 93.6 294.2
7 1 1 3 15.053 30.105 0.169 26.84 12 314.8 6389.6
8 2 0 2 15.546 31.091 0.174 25.05 6 48.3 70.1
9 1 0 -5 15.595 31.189 0.175 24.88 6 37.6 42.3
10 0 0 6 16.585 33.169 0.185 21.78 2 297.1 769.6
11 2 0 -4 18.338 36.675 0.204 17.49 6 121.1 308.0
12 2 1 1 19.563 39.126 0.217 15.16 12 38.2 53.0
13 2 1 -2 20.171 40.343 0.224 14.16 12 80.0 217.8
14 2 0 5 20.211 40.421 0.224 14.1 6 51.9 45.6
15 1 0 7 20.842 41.683 0.231 13.17 6 304.2 1463.4
16 1 1 6 21.011 42.021 0.233 12.93 12 161.9 814.4
17 3 0 0 22.075 44.15 0.244 11.57 6 148.7 307.3
18 2 1 4 22.469 44.938 0.248 11.12 12 90.5 218.6
19 1 0 -8 23.62 47.239 0.26 9.93 6 17.8 3.8
20 3 0 -3 23.704 47.407 0.261 9.85 6 356.0 1499.7
21 3 0 3 23.704 47.407 0.261 9.85 6 159.2 300.0
22 2 1 -5 24.077 48.153 0.265 9.51 12 1.0 0.0
23 2 0 -7 24.628 49.257 0.271 9.03 6 35.7 13.8
24 0 0 9 25.35 50.7 0.278 8.46 2 24.7 2.1
25 2 2 0 25.719 51.438 0.282 8.18 6 349.2 1198.5
26 3 1 -1 27.012 54.024 0.295 7.32 12 11.8 2.4
27 2 0 8 27.106 54.213 0.296 7.26 6 39.6 13.7
28 2 2 3 27.182 54.365 0.297 7.22 12 116.2 234.0
29 3 1 2 27.49 54.98 0.3 7.03 12 67.0 75.9
30 2 1 7 28.024 56.047 0.305 6.73 12 124.4 250.0
31 3 0 -6 28.159 56.318 0.306 6.66 6 133.0 141.5
32 3 0 6 28.159 56.318 0.306 6.66 6 130.7 136.6
33 1 1 9 28.685 57.369 0.312 6.39 12 173.5 461.5
34 3 1 -4 29.349 58.698 0.318 6.06 12 5.0 0.4
35 1 0 10 29.468 58.936 0.319 6.01 6 161.9 189.2
36 4 0 1 30.222 60.443 0.327 5.68 6 77.8 41.3
37 2 1 -8 30.309 60.619 0.328 5.64 12 101.6 139.8
38 4 0 -2 30.667 61.334 0.331 5.5 6 83.6 46.1
39 3 1 5 30.696 61.392 0.331 5.49 12 42.9 24.2
40 2 2 6 31.293 62.586 0.337 5.26 12 211.7 566.1
41 4 0 4 32.412 64.825 0.348 4.87 6 122.3 87.5
42 2 0 -10 32.525 65.049 0.349 4.83 6 335.0 651.1
43 1 0 -11 32.553 65.105 0.349 4.82 6 18.3 1.9
44 3 2 1 33.238 66.477 0.356 4.61 12 34.3 13.0
45 3 2 -2 33.661 67.323 0.36 4.49 12 94.3 95.9
46 4 0 -5 33.689 67.378 0.36 4.48 6 80.9 35.2
47 3 1 -7 34.136 68.273 0.364 4.36 12 131.7 181.8
48 3 0 -9 34.729 69.458 0.37 4.21 6 218.3 241.0
49 3 0 9 34.729 69.458 0.37 4.21 6 107.1 58.0
50 0 0 12 34.81 69.62 0.371 4.19 2 111.3 20.8
51 4 1 0 35.035 70.07 0.373 4.14 12 161.3 258.5
52 3 2 4 35.328 70.657 0.375 4.07 12 2.2 0.0
53 2 1 10 35.436 70.872 0.376 4.04 12 108.8 114.9
54 2 0 11 35.463 70.926 0.377 4.04 6 86.6 36.4
55 3 1 8 36.202 72.404 0.383 3.88 12 61.2 34.8
56 4 1 -3 36.267 72.534 0.384 3.86 12 156.2 226.5
57 4 1 3 36.267 72.534 0.384 3.86 12 196.5 358.4
58 3 2 -5 36.556 73.112 0.387 3.81 12 72.0 47.3
59 4 0 7 36.988 73.977 0.391 3.72 6 2.5 0.0
60 2 2 9 37.562 75.123 0.396 3.62 12 35.6 11.0
61 1 1 12 37.641 75.281 0.396 3.6 12 101.0 88.2
62 2 1 -11 38.274 76.548 0.402 3.5 12 36.1 10.9
63 5 0 -1 38.915 77.831 0.408 3.4 6 10.6 0.5
64 4 0 -8 38.993 77.987 0.408 3.39 6 21.8 1.9
65 1 0 13 39.123 78.247 0.41 3.37 6 193.5 151.5
66 5 0 2 39.313 78.625 0.411 3.35 6 23.5 2.2
67 3 2 7 39.761 79.521 0.415 3.29 12 191.0 287.9
68 4 1 -6 39.875 79.751 0.416 3.27 12 90.8 64.8
69 4 1 6 39.875 79.751 0.416 3.27 12 81.0 51.5
70 3 3 0 40.613 81.225 0.423 3.18 6 226.9 196.7
71 5 0 -4 40.892 81.784 0.425 3.15 6 40.5 6.2
72 3 1 -10 40.995 81.989 0.426 3.14 12 159.9 192.6
73 4 2 -1 41.651 83.302 0.431 3.07 12 77.4 44.2
74 3 2 -8 41.728 83.455 0.432 3.06 12 47.7 16.7
75 3 3 3 41.79 83.58 0.433 3.06 12 142.1 148.2
76 2 0 -13 41.856 83.711 0.433 3.05 6 111.3 45.4
77 4 2 2 42.042 84.085 0.435 3.03 12 2.1 0.0
78 5 0 5 42.068 84.136 0.435 3.03 6 54.6 10.9
79 1 0 -14 42.663 85.326 0.44 2.98 6 24.0 2.1
80 3 0 -12 43.115 86.23 0.444 2.95 6 44.3 6.9
81 3 0 12 43.115 86.23 0.444 2.95 6 162.4 93.3
82 4 2 -4 43.603 87.206 0.448 2.91 12 72.9 37.1
83 4 0 10 43.705 87.41 0.449 2.9 6 185.3 119.7
84 3 1 11 43.73 87.46 0.449 2.9 12 31.1 6.7
85 5 1 1 44.356 88.712 0.454 2.86 12 28.3 5.5
86 2 1 13 44.559 89.119 0.455 2.85 12 192.0 252.5
87 5 1 -2 44.745 89.49 0.457 2.84 12 81.2 45.0
88 4 2 5 44.77 89.541 0.457 2.84 12 137.4 128.7
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 7.701 15.402 5.74827 1501.6 23.5 23.8 5.6
2 0 0 3 8.205 16.41 5.39733 1271.6 19.9 20.1 5.6
3 1 0 2 9.051 18.101 4.89664 164.4 2.6 2.6 5.6
4 1 1 0 12.532 25.063 3.55 3688.4 57.7 58.0 5.6
5 1 0 4 13.169 26.338 3.38107 248.4 3.9 3.9 5.6
6 2 0 1 14.775 29.55 3.02043 294.2 4.6 4.6 5.6
7 1 1 3 15.053 30.105 2.96595 6389.6 100.0 100.0 5.6
8 2 0 2 15.546 31.091 2.87414 70.1 1.1 1.1 5.6
9 0 0 6 16.585 33.169 2.69867 769.6 12.0 12.0 5.6
10 2 0 4 18.338 36.675 2.44832 308.0 4.8 4.8 5.7
11 2 1 2 20.171 40.343 2.23381 217.8 3.4 3.4 5.7
12 1 0 7 20.842 41.683 2.16501 1463.4 22.9 22.7 5.7
13 1 1 6 21.011 42.021 2.14838 814.4 12.7 12.6 5.7
14 3 0 0 22.075 44.15 2.04959 307.3 4.8 4.7 5.7
15 2 1 4 22.469 44.938 2.01548 218.6 3.4 3.4 5.7
16 3 0 3 23.704 47.407 1.91609 1799.7 28.2 27.7 5.7
17 2 2 0 25.719 51.438 1.775 1198.5 18.8 18.4 5.8
18 2 2 3 27.182 54.365 1.68616 234.0 3.7 3.6 5.8
19 3 1 2 27.49 54.98 1.66875 75.9 1.2 1.2 5.8
20 2 1 7 28.024 56.047 1.63947 250.0 3.9 3.8 5.8
21 3 0 6 28.159 56.318 1.63221 278.1 4.4 4.2 5.8
22 1 1 9 28.685 57.369 1.60479 461.5 7.2 7.0 5.8
23 1 0 10 29.468 58.936 1.56582 189.2 3.0 2.9 5.8
24 2 1 8 30.309 60.619 1.52631 139.8 2.2 2.1 5.8
25 4 0 2 30.667 61.334 1.51021 70.3 1.1 1.1 5.8
26 2 2 6 31.293 62.586 1.48298 566.1 8.9 8.5 5.8
27 4 0 4 32.412 64.825 1.43707 87.5 1.4 1.3 5.9
28 2 0 10 32.525 65.049 1.43265 653.1 10.2 9.8 5.9
29 3 2 2 33.661 67.323 1.38969 131.2 2.1 2.0 5.9
30 3 1 7 34.136 68.273 1.37265 181.8 2.8 2.7 5.9
31 3 0 9 34.729 69.458 1.3521 299.0 4.7 4.5 5.9
32 4 1 0 35.035 70.07 1.34177 258.5 4.0 3.8 5.9
33 2 1 10 35.436 70.872 1.32854 151.3 2.4 2.2 5.9
34 4 1 3 36.267 72.534 1.30214 584.9 9.2 8.7 5.9
35 1 1 12 37.641 75.281 1.2613 88.2 1.4 1.3 6.0
36 1 0 13 39.123 78.247 1.22074 151.5 2.4 2.2 6.0
37 3 2 7 39.761 79.521 1.20435 287.9 4.5 4.2 6.0
38 4 1 6 39.875 79.751 1.20146 116.3 1.8 1.7 6.0
39 3 3 0 40.613 81.225 1.18333 196.7 3.1 2.9 6.1
40 3 1 10 40.995 81.989 1.17423 192.6 3.0 2.8 6.1
41 3 3 3 41.79 83.58 1.15588 148.2 2.3 2.1 6.1
42 3 0 12 43.115 86.23 1.12702 100.2 1.6 1.4 6.1
43 4 0 10 43.705 87.41 1.11482 126.5 2.0 1.8 6.2
44 2 1 13 44.559 89.119 1.09781 252.5 4.0 3.6 6.2
45 4 2 5 44.77 89.541 1.09373 173.7 2.7 2.5 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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