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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CRYPTOHALITE
1, syn, f-malladrite, g-hieratite
[NH(4)](2)SiF(6)
Cubic F m3m Z = 4
Fm3m
21 .3 .1907
Ref.Str.:
Schlemper E.O., Hamilton W.C., Rush J.J. (1966)
* J. Chem. Physics, 44, 2499-2505
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.395 alpha = 90.0
b = 8.395 beta = 90.0
c = 8.395 gamma = 90.0
Unit cell volume (cub. angs.) = 591.65
Molar volume ( cub.cm/mol.) = 89.09
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 Si = 1.00
2 0.25 0.25 0.25 0.0 NH(4) = 1.00
3 0.2011 0.0 0.0 0.0 F = 1.00
4 0.168 0.168 0.269 0.0 H = 0.33, H = 0.0
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 0.25
3 3 0.2011 0.0 0.0
4 4 0.168 0.168 0.269
5 2 0.75 0.75 0.75
6 3 0.7989 0.0 0.0
7 4 0.832 0.832 0.731
8 2 0.75 0.25 0.25
9 2 0.75 0.75 0.25
10 2 0.25 0.75 0.25
11 3 0.0 0.2011 0.0
12 3 0.0 0.7989 0.0
13 4 0.832 0.168 0.269
14 4 0.832 0.832 0.269
15 4 0.168 0.832 0.269
16 2 0.25 0.75 0.75
17 2 0.25 0.25 0.75
18 2 0.75 0.25 0.75
19 4 0.168 0.832 0.731
20 4 0.168 0.168 0.731
21 4 0.832 0.168 0.731
22 1 0.5 0.0 0.5
23 1 0.5 0.5 0.0
24 1 0.0 0.5 0.5
25 3 0.5 0.2011 0.5
26 3 0.2989 0.5 0.0
27 3 0.0 0.2989 0.5
28 4 0.332 0.168 0.769
29 4 0.332 0.332 0.269
30 4 0.168 0.332 0.769
31 3 0.5 0.7989 0.5
32 3 0.7011 0.5 0.0
33 3 0.0 0.7011 0.5
34 4 0.668 0.832 0.231
35 4 0.668 0.668 0.731
36 4 0.832 0.668 0.231
37 3 0.2989 0.0 0.5
38 3 0.5 0.2989 0.0
39 3 0.2011 0.5 0.5
40 3 0.7011 0.0 0.5
41 3 0.5 0.7011 0.0
42 3 0.7989 0.5 0.5
43 4 0.332 0.832 0.769
44 4 0.668 0.332 0.269
45 4 0.168 0.668 0.769
46 4 0.668 0.832 0.769
47 4 0.668 0.668 0.269
48 4 0.832 0.668 0.769
49 4 0.668 0.168 0.769
50 4 0.332 0.668 0.269
51 4 0.832 0.332 0.769
52 4 0.668 0.168 0.231
53 4 0.332 0.668 0.731
54 4 0.832 0.332 0.231
55 4 0.332 0.168 0.231
56 4 0.332 0.332 0.731
57 4 0.168 0.332 0.231
58 4 0.332 0.832 0.231
59 4 0.668 0.332 0.731
60 4 0.168 0.668 0.231
61 3 0.0 0.0 0.2011
62 4 0.168 0.269 0.168
63 4 0.269 0.168 0.168
64 3 0.0 0.0 0.7989
65 4 0.832 0.731 0.832
66 4 0.731 0.832 0.832
67 4 0.168 0.269 0.832
68 4 0.269 0.832 0.168
69 4 0.832 0.269 0.832
70 4 0.269 0.832 0.832
71 4 0.832 0.269 0.168
72 4 0.269 0.168 0.832
73 4 0.832 0.731 0.168
74 4 0.731 0.168 0.832
75 4 0.168 0.731 0.168
76 4 0.731 0.168 0.168
77 4 0.168 0.731 0.832
78 4 0.731 0.832 0.168
79 3 0.5 0.5 0.2011
80 3 0.5 0.0 0.2989
81 4 0.168 0.769 0.332
82 4 0.769 0.332 0.168
83 4 0.332 0.269 0.332
84 4 0.269 0.332 0.332
85 4 0.332 0.769 0.168
86 4 0.769 0.168 0.332
87 3 0.5 0.5 0.7989
88 3 0.5 0.0 0.7011
89 4 0.832 0.231 0.668
90 4 0.231 0.668 0.832
91 4 0.668 0.731 0.668
92 4 0.731 0.668 0.668
93 4 0.668 0.231 0.832
94 4 0.231 0.832 0.668
95 3 0.0 0.5 0.2989
96 3 0.0 0.5 0.7011
97 4 0.832 0.769 0.332
98 4 0.769 0.332 0.832
99 4 0.332 0.269 0.668
100 4 0.269 0.668 0.332
101 4 0.668 0.769 0.168
102 4 0.769 0.168 0.668
103 4 0.832 0.769 0.668
104 4 0.769 0.668 0.832
105 4 0.668 0.269 0.668
106 4 0.269 0.668 0.668
107 4 0.668 0.769 0.832
108 4 0.769 0.832 0.668
109 4 0.168 0.769 0.668
110 4 0.769 0.668 0.168
111 4 0.668 0.269 0.332
112 4 0.269 0.332 0.668
113 4 0.332 0.769 0.832
114 4 0.769 0.832 0.332
115 4 0.168 0.231 0.668
116 4 0.231 0.668 0.168
117 4 0.668 0.731 0.332
118 4 0.731 0.332 0.668
119 4 0.332 0.231 0.832
120 4 0.231 0.832 0.332
121 4 0.168 0.231 0.332
122 4 0.231 0.332 0.168
123 4 0.332 0.731 0.332
124 4 0.731 0.332 0.332
125 4 0.332 0.231 0.168
126 4 0.231 0.168 0.332
127 4 0.832 0.231 0.332
128 4 0.231 0.332 0.832
129 4 0.332 0.731 0.668
130 4 0.731 0.668 0.332
131 4 0.668 0.231 0.168
132 4 0.231 0.168 0.668
X-ray density (g/cm cub.) = 2.09
MU (1/cm) = 43.157 Mass attenuation coefficient (cm**2/g) = 20.651
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si 2.064 6
1.6882 3
1.6882 3
1.6882 3
1.6882 3
1.6882 3
1.6882 3
2 NH(4) 3.156 12
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
2.9963 3
3 F 3.192 4
2.3875 3
2.3875 3
2.3875 3
2.3875 3
4 H ,H 1.596 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 1 1 9.144 18.289 0.103 76.26 8 108.9 2067.3
2 2 0 0 10.574 21.148 0.119 56.48 6 59.6 344.4
3 2 2 0 15.042 30.083 0.168 26.89 12 54.9 278.1
4 1 1 3 17.717 35.434 0.198 18.86 24 30.7 121.9
5 2 2 2 18.533 37.066 0.206 17.09 8 132.0 680.5
6 4 0 0 21.532 43.064 0.238 12.24 6 183.4 705.7
7 3 3 1 23.575 47.15 0.26 9.98 24 25.6 44.9
8 4 2 0 24.226 48.452 0.266 9.38 24 31.0 61.7
9 2 2 4 26.712 53.424 0.292 7.51 24 5.6 1.6
10 1 1 5 28.475 56.949 0.309 6.49 24 96.9 418.0
11 3 3 3 28.475 56.949 0.309 6.49 8 58.3 50.4
12 4 4 0 31.268 62.536 0.337 5.27 12 115.3 239.8
13 5 3 1 32.876 65.753 0.352 4.72 48 50.6 166.1
14 4 4 2 33.403 66.806 0.357 4.57 24 5.2 0.8
15 6 0 0 33.403 66.806 0.357 4.57 6 91.6 65.6
16 6 2 0 35.472 70.944 0.377 4.03 24 63.8 112.6
17 3 3 5 36.99 73.98 0.391 3.72 24 9.6 2.3
18 2 2 6 37.491 74.981 0.395 3.63 24 30.5 23.1
19 4 4 4 39.472 78.943 0.413 3.32 8 79.1 47.5
20 1 1 7 40.939 81.879 0.425 3.14 24 22.5 10.9
21 5 5 1 40.939 81.879 0.425 3.14 24 94.2 191.1
22 6 4 0 41.426 82.852 0.429 3.09 24 57.3 69.5
23 6 4 2 43.364 86.728 0.446 2.93 48 39.6 62.9
24 5 5 3 44.812 89.624 0.457 2.84 24 60.2 70.5
25 7 3 1 44.812 89.624 0.457 2.84 48 7.6 2.3
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 9.144 18.289 4.84686 2067.3 100.0 100.0 5.6
2 2 0 0 10.574 21.148 4.1975 344.4 16.7 16.6 5.6
3 2 2 0 15.042 30.083 2.96808 278.1 13.5 13.3 5.6
4 1 1 3 17.717 35.434 2.53119 121.9 5.9 5.8 5.7
5 2 2 2 18.533 37.066 2.42343 680.5 32.9 32.4 5.7
6 4 0 0 21.532 43.064 2.09875 705.7 34.1 33.4 5.7
7 3 3 1 23.575 47.15 1.92595 44.9 2.2 2.1 5.7
8 4 2 0 24.226 48.452 1.87718 61.7 3.0 2.9 5.7
9 1 1 5 28.475 56.949 1.61562 468.4 22.7 21.8 5.8
10 4 4 0 31.268 62.536 1.48404 239.8 11.6 11.1 5.8
11 5 3 1 32.876 65.753 1.41901 166.1 8.0 7.6 5.9
12 6 0 0 33.403 66.806 1.39917 65.6 3.2 3.0 5.9
13 6 2 0 35.472 70.944 1.32737 112.6 5.4 5.1 5.9
14 2 2 6 37.491 74.981 1.26559 23.1 1.1 1.0 6.0
15 4 4 4 39.472 78.943 1.21171 47.5 2.3 2.1 6.0
16 5 5 1 40.939 81.879 1.17554 202.0 9.8 9.0 6.1
17 6 4 0 41.426 82.852 1.16418 69.5 3.4 3.1 6.1
18 6 4 2 43.364 86.728 1.12183 62.9 3.0 2.8 6.1
19 5 5 3 44.812 89.624 1.09294 72.8 3.5 3.2 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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