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 ***
***********************
SCHNEEBERGITE
1, t-natrochalcite
(Bi,Ca)(Co,Ni,Fe)(2)[AsO(4)](2)(OH).H(2)O
Monoclinic C 2/m Z = 2
R =0.038 NR =585
31 .1 .1903
Ref.Str.:
W. Krause, H.J. Bernhardt, H. Effenberger, T. Witzke (2002)
* Eur. J. Mineral., 14, 115-126
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.005 alpha = 90.0
b = 6.211 beta = 115.19
c = 7.44 gamma = 90.0
Unit cell volume (cub. angs.) = 376.55
Molar volume ( cub.cm/mol.) = 113.4
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 Bi = 0.65, Ca = 0.35
2 0.25 0.25 0.5 0.0 Co = 0.52, Ni = 0.3 , Fe = 0.18
3 0.9142 0.5 0.2061 0.0 As = 1.00
4 0.3485 0.5 0.4138 0.0 O = 1.00
5 0.3186 0.0 0.3599 0.0 O = 1.00
6 0.0336 0.2799 0.2421 0.0 O = 1.00
7 0.2425 0.5 0.0198 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 0.25 0.25 0.5
3 3 0.9142 0.5 0.2061
4 4 0.3485 0.5 0.4138
5 5 0.3186 0.0 0.3599
6 6 0.0336 0.2799 0.2421
7 7 0.2425 0.5 0.0198
8 2 0.75 0.75 0.5
9 3 0.0858 0.5 0.7939
10 4 0.6515 0.5 0.5862
11 5 0.6814 0.0 0.6401
12 6 0.9664 0.7201 0.7579
13 7 0.7575 0.5 0.9802
14 2 0.25 0.75 0.5
15 6 0.0336 0.7201 0.2421
16 2 0.75 0.25 0.5
17 6 0.9664 0.2799 0.7579
18 1 0.5 0.5 0.0
19 3 0.4142 0.0 0.2061
20 4 0.8485 0.0 0.4138
21 5 0.8186 0.5 0.3599
22 6 0.5336 0.2201 0.2421
23 7 0.7425 0.0 0.0198
24 3 0.5858 0.0 0.7939
25 4 0.1515 0.0 0.5862
26 5 0.1814 0.5 0.6401
27 6 0.4664 0.7799 0.7579
28 7 0.2575 0.0 0.9802
29 6 0.5336 0.7799 0.2421
30 6 0.4664 0.2201 0.7579
X-ray density (g/cm cub.) = 5.09
MU (1/cm) = 704.593 Mass attenuation coefficient (cm**2/g) = 138.541
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Bi ,Ca 3.072 8
2.9768 5
2.4278 6
2.9768 5
2.4278 6
2.4278 6
2.4278 6
2.3852 7
2.3852 7
2 Co ,Ni ,Fe 2.592 6
2.0232 4
2.1041 5
2.081 6
2.0232 4
2.1041 5
2.081 6
3 As 2.46 4
1.6887 6
1.6722 7
1.6887 6
1.6998 5
4 O 3.264 11
3.1282 5
3.1282 5
2.9083 6
2.6687 7
2.472 4
2.9083 6
3.0406 6
2.6936 5
2.8965 6
3.0406 6
2.8965 6
5 O 3.264 11
3.1282 4
3.1282 4
2.909 6
3.0367 5
2.909 6
2.7982 6
2.6936 4
3.0089 6
2.6382 7
2.7982 6
3.0089 6
6 O 3.264 9
2.9083 4
2.909 5
2.7791 7
2.7341 6
3.0406 4
2.7982 5
2.9898 7
2.8965 4
3.0089 5
7 O 3.264 8
2.6687 4
2.7791 6
2.7791 6
2.9898 6
2.6382 5
3.1278 7
3.1278 7
2.9898 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 0 0 1 7.635 15.27 0.074 110.36 2 36.7 209.4
2 1 1 0 10.432 20.865 0.101 58.09 4 2.7 1.2
3 1 1 -1 11.245 22.49 0.109 49.7 4 138.5 2690.8
4 2 0 -1 11.685 23.37 0.113 45.87 2 111.8 808.7
5 2 0 0 12.682 25.364 0.123 38.63 2 67.1 245.6
6 1 1 1 14.519 29.039 0.14 29.0 4 15.7 20.2
7 2 0 -2 15.245 30.491 0.147 26.12 2 111.8 460.6
8 0 0 2 15.409 30.819 0.149 25.53 2 84.6 258.0
9 1 1 -2 16.278 32.556 0.157 22.68 4 225.3 3248.6
10 0 2 0 16.74 33.479 0.161 21.34 2 156.1 733.4
11 2 0 1 17.525 35.05 0.168 19.32 2 303.5 2509.0
12 0 2 1 18.493 36.986 0.177 17.17 4 207.8 2092.2
13 3 1 -1 19.332 38.664 0.185 15.57 4 205.1 1847.0
14 2 2 -1 20.616 41.232 0.197 13.49 4 109.1 452.8
15 3 1 -2 20.731 41.462 0.198 13.33 4 165.1 1024.6
16 1 1 2 20.982 41.965 0.2 12.97 4 174.5 1114.4
17 3 1 0 21.064 42.129 0.201 12.86 4 102.8 383.4
18 2 2 0 21.232 42.465 0.202 12.63 4 153.2 836.6
19 2 0 -3 21.352 42.705 0.204 12.47 2 125.2 275.8
20 2 2 -2 22.955 45.909 0.218 10.6 4 140.7 591.4
21 0 2 2 23.071 46.142 0.219 10.48 4 4.1 0.5
22 1 1 -3 23.138 46.276 0.22 10.41 4 107.2 337.3
23 0 0 3 23.489 46.978 0.223 10.06 2 24.9 8.8
24 4 0 -1 23.639 47.278 0.224 9.91 2 11.7 1.9
25 4 0 -2 23.895 47.79 0.226 9.68 2 138.9 263.3
26 2 0 2 24.232 48.464 0.229 9.37 2 69.2 63.3
27 2 2 1 24.626 49.252 0.233 9.03 4 144.1 529.5
28 3 1 -3 24.828 49.656 0.235 8.87 4 49.4 61.0
29 3 1 1 25.407 50.813 0.24 8.42 4 18.5 8.1
30 4 0 0 26.045 52.089 0.245 7.95 2 147.1 242.6
31 1 3 0 26.472 52.944 0.249 7.66 4 34.1 25.2
32 4 0 -3 26.756 53.512 0.252 7.48 2 113.6 136.1
33 1 3 -1 26.846 53.693 0.252 7.42 4 123.4 318.8
34 2 2 -3 27.662 55.324 0.26 6.93 4 8.2 1.3
35 1 3 1 28.574 57.149 0.267 6.44 4 13.1 3.1
36 1 1 3 28.583 57.165 0.267 6.44 4 192.8 675.0
37 2 0 -4 28.747 57.493 0.269 6.36 2 150.5 203.0
38 0 2 3 29.456 58.911 0.275 6.02 4 135.8 312.8
39 4 2 -1 29.584 59.168 0.276 5.96 4 101.3 172.4
40 1 3 -2 29.634 59.267 0.276 5.93 4 166.4 463.5
41 4 2 -2 29.803 59.607 0.278 5.86 4 23.6 9.2
42 2 2 2 30.094 60.187 0.28 5.73 4 156.9 398.1
43 4 0 1 30.663 61.327 0.285 5.5 2 65.8 33.6
44 3 1 -4 30.829 61.658 0.286 5.43 4 12.6 2.4
45 1 1 -4 31.019 62.037 0.288 5.36 4 16.5 4.1
46 5 1 -2 31.205 62.41 0.29 5.29 4 32.8 16.0
47 3 1 2 31.581 63.163 0.293 5.15 4 23.1 7.7
48 3 3 -1 31.661 63.321 0.293 5.12 4 193.0 538.6
49 4 2 0 31.676 63.352 0.294 5.12 4 52.5 39.7
50 4 0 -4 31.729 63.459 0.294 5.1 2 244.9 431.5
51 5 1 -1 31.791 63.583 0.294 5.08 4 149.1 318.4
52 2 0 3 32.046 64.093 0.297 4.99 2 80.5 45.6
53 0 0 4 32.102 64.204 0.297 4.97 2 225.1 355.4
54 4 2 -3 32.306 64.613 0.299 4.9 4 304.3 1281.3
55 3 3 -2 32.659 65.319 0.302 4.79 4 124.9 210.7
56 1 3 2 32.843 65.687 0.303 4.73 4 125.6 210.8
57 5 1 -3 32.873 65.747 0.303 4.72 4 0.8 0.0
58 3 3 0 32.904 65.807 0.304 4.71 4 109.8 160.2
59 2 2 -4 34.097 68.193 0.313 4.37 4 230.6 655.8
60 1 3 -3 34.47 68.939 0.316 4.28 4 90.0 97.7
61 5 1 0 34.57 69.141 0.317 4.25 4 149.3 267.2
62 0 4 0 35.173 70.346 0.322 4.1 2 312.0 563.5
63 3 3 -3 35.803 71.607 0.327 3.96 4 26.3 7.7
64 4 2 1 35.853 71.706 0.327 3.95 4 241.7 651.2
65 0 4 1 36.24 72.48 0.33 3.87 4 36.3 14.4
66 3 3 1 36.271 72.541 0.331 3.86 4 3.6 0.1
67 6 0 -2 36.595 73.19 0.333 3.8 2 82.2 36.2
68 5 1 -4 36.637 73.274 0.334 3.79 4 72.2 55.7
69 4 2 -4 36.842 73.684 0.335 3.75 4 65.9 45.9
70 4 0 2 37.031 74.062 0.337 3.71 2 241.1 304.5
71 2 2 3 37.138 74.276 0.337 3.69 4 73.3 55.9
72 1 1 4 37.16 74.32 0.338 3.69 4 79.0 64.9
73 2 0 -5 37.188 74.376 0.338 3.69 2 182.3 172.8
74 0 2 4 37.19 74.381 0.338 3.68 4 22.5 5.3
75 6 0 -3 37.416 74.832 0.34 3.64 2 185.0 175.9
76 2 4 -1 37.634 75.268 0.341 3.61 4 79.7 64.6
77 6 0 -1 37.875 75.751 0.343 3.56 2 130.1 85.0
78 2 4 0 38.058 76.117 0.345 3.53 4 50.4 25.4
79 3 1 -5 38.307 76.614 0.347 3.49 4 104.3 107.2
80 4 0 -5 38.397 76.795 0.347 3.48 2 26.1 3.3
81 1 3 3 38.928 77.855 0.351 3.4 4 173.0 287.1
82 3 1 3 39.218 78.436 0.353 3.36 4 149.1 210.6
83 2 4 -2 39.289 78.577 0.354 3.35 4 62.7 37.1
84 5 1 1 39.33 78.66 0.354 3.34 4 78.0 57.3
85 0 4 2 39.374 78.748 0.355 3.34 4 73.7 51.2
86 1 1 -5 39.931 79.863 0.359 3.26 4 0.7 0.0
87 6 0 -4 40.295 80.589 0.362 3.22 2 57.3 14.9
88 2 4 1 40.542 81.084 0.363 3.19 4 230.7 479.0
89 3 3 -4 40.892 81.784 0.366 3.15 4 25.0 5.5
90 2 0 4 40.972 81.944 0.367 3.14 2 10.5 0.5
91 1 3 -4 41.061 82.122 0.367 3.13 4 33.0 9.6
92 6 0 0 41.194 82.388 0.368 3.12 2 45.1 9.0
93 5 3 -2 41.227 82.455 0.368 3.11 4 23.6 4.9
94 6 2 -2 41.459 82.918 0.37 3.09 4 216.0 406.6
95 3 3 2 41.565 83.129 0.371 3.08 4 7.2 0.5
96 0 0 5 41.628 83.256 0.371 3.07 2 133.3 77.0
97 5 3 -1 41.754 83.507 0.372 3.06 4 151.7 198.7
98 4 2 2 41.88 83.761 0.373 3.05 4 140.2 169.0
99 2 2 -5 42.032 84.064 0.374 3.04 4 17.0 2.5
100 6 2 -3 42.253 84.506 0.376 3.02 4 101.8 88.2
101 5 1 -5 42.297 84.594 0.376 3.01 4 155.7 205.9
102 6 2 -1 42.699 85.399 0.379 2.98 4 47.5 19.0
103 5 3 -3 42.736 85.472 0.379 2.97 4 16.4 2.3
104 2 4 -3 42.959 85.918 0.381 2.96 4 117.1 114.4
105 4 2 -5 43.208 86.415 0.383 2.94 4 55.0 25.1
106 5 3 0 44.306 88.611 0.39 2.87 4 146.3 173.0
107 0 4 3 44.467 88.933 0.392 2.86 4 18.6 2.8
108 4 4 -1 44.577 89.153 0.392 2.85 4 7.6 0.5
109 4 4 -2 44.766 89.531 0.394 2.84 4 120.4 116.1
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 0 0 1 7.635 15.27 6.73247 209.4 6.4 6.5 5.6
2 1 1 -1 11.245 22.49 4.58694 2690.8 82.8 83.5 5.6
3 2 0 -1 11.685 23.37 4.4164 808.7 24.9 25.1 5.6
4 2 0 0 12.682 25.364 4.07432 245.6 7.6 7.6 5.6
5 2 0 -2 15.245 30.491 3.4016 460.6 14.2 14.2 5.6
6 0 0 2 15.409 30.819 3.36623 258.0 7.9 8.0 5.6
7 1 1 -2 16.278 32.556 3.19114 3248.6 100.0 100.0 5.6
8 0 2 0 16.74 33.479 3.1055 733.4 22.6 22.6 5.7
9 2 0 1 17.525 35.05 2.97041 2509.0 77.2 77.1 5.7
10 0 2 1 18.493 36.986 2.81995 2092.2 64.4 64.1 5.7
11 3 1 -1 19.332 38.664 2.70194 1847.0 56.9 56.5 5.7
12 2 2 -1 20.616 41.232 2.54033 452.8 13.9 13.8 5.7
13 3 1 -2 20.731 41.462 2.52688 1024.6 31.5 31.3 5.7
14 1 1 2 20.982 41.965 2.49793 1114.4 34.3 34.0 5.7
15 3 1 0 21.064 42.129 2.48864 383.4 11.8 11.7 5.7
16 2 2 0 21.232 42.465 2.46985 836.6 25.8 25.5 5.7
17 2 0 -3 21.352 42.705 2.4566 275.8 8.5 8.4 5.7
18 2 2 -2 22.955 45.909 2.29347 591.4 18.2 18.0 5.7
19 1 1 -3 23.138 46.276 2.27629 337.3 10.4 10.2 5.7
20 4 0 -2 23.895 47.79 2.2082 263.3 8.1 8.0 5.7
21 2 0 2 24.232 48.464 2.17929 63.3 1.9 1.9 5.7
22 2 2 1 24.626 49.252 2.14656 529.5 16.3 16.0 5.7
23 3 1 -3 24.828 49.656 2.13019 61.0 1.9 1.8 5.7
24 4 0 0 26.045 52.089 2.03716 242.6 7.5 7.3 5.8
25 4 0 -3 26.756 53.512 1.98683 136.1 4.2 4.1 5.8
26 1 3 -1 26.846 53.693 1.98065 318.8 9.8 9.6 5.8
27 1 1 3 28.583 57.165 1.86959 678.1 20.9 20.3 5.8
28 2 0 -4 28.747 57.493 1.85982 203.0 6.2 6.1 5.8
29 0 2 3 29.456 58.911 1.81893 312.8 9.6 9.3 5.8
30 4 2 -1 29.584 59.168 1.81176 172.4 5.3 5.1 5.8
31 1 3 -2 29.634 59.267 1.809 463.5 14.3 13.8 5.8
32 2 2 2 30.094 60.187 1.78388 398.1 12.3 11.9 5.8
33 4 0 1 30.663 61.327 1.75387 33.6 1.0 1.0 5.8
34 3 3 -1 31.661 63.321 1.7041 578.3 17.8 17.2 5.9
35 4 0 -4 31.729 63.459 1.7008 431.5 13.3 12.8 5.9
36 5 1 -1 31.791 63.583 1.69783 318.4 9.8 9.4 5.9
37 2 0 3 32.046 64.093 1.68574 45.6 1.4 1.4 5.9
38 0 0 4 32.102 64.204 1.68312 355.4 10.9 10.5 5.9
39 4 2 -3 32.306 64.613 1.67362 1281.3 39.4 38.0 5.9
40 3 3 -2 32.659 65.319 1.6575 210.7 6.5 6.2 5.9
41 1 3 2 32.843 65.687 1.64925 210.8 6.5 6.2 5.9
42 3 3 0 32.904 65.807 1.64656 160.2 4.9 4.7 5.9
43 2 2 -4 34.097 68.193 1.59557 655.8 20.2 19.3 5.9
44 1 3 -3 34.47 68.939 1.5804 97.7 3.0 2.9 5.9
45 5 1 0 34.57 69.141 1.57636 267.2 8.2 7.9 5.9
46 0 4 0 35.173 70.346 1.55275 563.5 17.3 16.5 5.9
47 4 2 1 35.853 71.706 1.52715 651.2 20.0 19.1 5.9
48 6 0 -2 36.595 73.19 1.50038 36.2 1.1 1.1 6.0
49 5 1 -4 36.637 73.274 1.4989 55.7 1.7 1.6 6.0
50 4 2 -4 36.842 73.684 1.49173 45.9 1.4 1.3 6.0
51 4 0 2 37.031 74.062 1.4852 304.5 9.4 8.9 6.0
52 2 0 -5 37.188 74.376 1.47984 299.0 9.2 8.7 6.0
53 6 0 -3 37.416 74.832 1.47213 175.9 5.4 5.1 6.0
54 2 4 -1 37.634 75.268 1.46485 64.6 2.0 1.9 6.0
55 6 0 -1 37.875 75.751 1.4569 85.0 2.6 2.5 6.0
56 3 1 -5 38.307 76.614 1.44296 107.2 3.3 3.1 6.0
57 1 3 3 38.928 77.855 1.42353 287.1 8.8 8.3 6.0
58 3 1 3 39.218 78.436 1.41467 210.6 6.5 6.1 6.0
59 2 4 -2 39.289 78.577 1.41254 37.1 1.1 1.1 6.0
60 5 1 1 39.33 78.66 1.41129 57.3 1.8 1.7 6.0
61 0 4 2 39.374 78.748 1.40998 51.2 1.6 1.5 6.0
62 2 4 1 40.542 81.084 1.37608 479.0 14.7 13.7 6.1
63 6 2 -2 41.459 82.918 1.35097 406.6 12.5 11.6 6.1
64 0 0 5 41.628 83.256 1.34649 77.0 2.4 2.2 6.1
65 5 3 -1 41.754 83.507 1.34318 198.7 6.1 5.7 6.1
66 4 2 2 41.88 83.761 1.33986 169.0 5.2 4.8 6.1
67 6 2 -3 42.253 84.506 1.33024 88.2 2.7 2.5 6.1
68 5 1 -5 42.297 84.594 1.32912 205.9 6.3 5.9 6.1
69 2 4 -3 42.959 85.918 1.31254 114.4 3.5 3.2 6.1
70 5 3 0 44.306 88.611 1.28057 173.0 5.3 4.9 6.2
71 4 4 -2 44.766 89.531 1.27017 116.1 3.6 3.3 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)
|