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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SIMMONSITE
1, syn
Na(2)LiAlF(6)
Monoclinic P 2(1)/n Z = 2
P2(1)/n
2 .5 .1907
Ref.Str.:
Ross K.C., Mitchell R.H. (2003)
* J. Solid State Chem., 172, 95-101
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.2842 alpha = 90.0
b = 5.3698 beta = 89.98
c = 7.5063 gamma = 90.0
Unit cell volume (cub. angs.) = 212.99
Molar volume ( cub.cm/mol.) = 64.15
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.501 0.5389 0.2506 0.0 Na = 1.00
2 0.5 0.0 0.5 0.0 Li = 1.00
3 0.5 0.0 0.0 0.0 Al = 1.00
4 0.22 0.193 0.962 0.0 F = 1.00
5 0.3072 0.7215 0.9585 0.0 F = 1.00
6 0.4239 0.9796 0.231 0.0 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.501 0.5389 0.2506
2 2 0.5 0.0 0.5
3 3 0.5 0.0 0.0
4 4 0.22 0.193 0.962
5 5 0.3072 0.7215 0.9585
6 6 0.4239 0.9796 0.231
7 1 0.499 0.4611 0.7494
8 4 0.78 0.807 0.038
9 5 0.6928 0.2785 0.0415
10 6 0.5761 0.0204 0.769
11 1 0.001 0.9611 0.7506
12 2 0.0 0.5 0.0
13 3 0.0 0.5 0.5
14 4 0.72 0.307 0.462
15 5 0.8072 0.7785 0.4585
16 6 0.9239 0.5204 0.731
17 1 0.999 0.0389 0.2494
18 4 0.28 0.693 0.538
19 5 0.1928 0.2215 0.5415
20 6 0.0761 0.4796 0.269
X-ray density (g/cm cub.) = 3.02
MU (1/cm) = 71.23 Mass attenuation coefficient (cm**2/g) = 23.568
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.772 8
2.6114 5
2.4058 6
2.606 4
2.3334 5
2.3258 4
2.5905 5
2.5886 4
2.2719 6
2 Li 2.412 6
2.0619 6
2.0619 6
2.0372 4
2.0363 5
2.0372 4
2.0363 5
3 Al 2.28 6
1.8289 4
1.8362 5
1.7832 6
1.8289 4
1.8362 5
1.7832 6
4 F 3.192 10
2.8752 5
2.5736 5
2.5598 6
3.1665 4
2.6096 5
2.8856 5
2.5489 6
2.9236 6
3.1634 5
2.8733 6
5 F 3.192 9
2.5736 4
2.8752 4
2.5468 6
2.6096 4
2.8856 4
2.5724 6
2.8613 6
3.1634 4
2.9341 6
6 F 3.192 8
2.5598 4
2.5468 5
2.5489 4
2.5724 5
2.9236 4
2.8613 5
2.8733 4
2.9341 5
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 0 1 1 10.159 20.317 0.114 61.38 4 27.5 408.4
2 1 0 1 10.267 20.534 0.116 60.04 2 25.6 173.1
3 1 0 -1 10.271 20.541 0.116 60.0 2 27.2 195.0
4 1 1 0 11.801 23.602 0.133 44.93 4 12.6 62.8
5 0 0 2 11.843 23.687 0.133 44.6 2 12.4 30.5
6 1 1 1 13.226 26.452 0.149 35.35 4 8.2 21.1
7 1 1 -1 13.229 26.457 0.149 35.34 4 8.4 22.1
8 0 1 2 14.501 29.002 0.163 29.08 4 0.9 0.2
9 0 2 0 16.672 33.344 0.186 21.53 2 33.0 103.6
10 1 1 2 16.84 33.68 0.188 21.07 4 30.1 167.8
11 1 1 -2 16.844 33.689 0.188 21.06 4 28.2 147.9
12 2 0 0 16.95 33.9 0.189 20.77 2 26.3 63.4
13 0 2 1 17.74 35.479 0.198 18.81 4 2.4 1.0
14 1 2 0 18.772 37.544 0.209 16.61 4 22.6 74.8
15 2 1 0 18.961 37.921 0.211 16.25 4 28.8 119.1
16 1 2 1 19.74 39.48 0.219 14.86 4 34.2 153.5
17 1 2 -1 19.742 39.484 0.219 14.86 4 8.9 10.4
18 0 1 3 19.855 39.709 0.22 14.67 4 9.0 10.5
19 1 0 3 19.912 39.824 0.221 14.58 2 34.4 76.2
20 1 0 -3 19.918 39.835 0.221 14.57 2 54.3 189.0
21 2 1 1 19.92 39.84 0.221 14.56 4 34.4 152.2
22 2 1 -1 19.924 39.848 0.221 14.56 4 10.8 14.9
23 0 2 2 20.655 41.311 0.229 13.43 4 68.1 548.6
24 2 0 2 20.884 41.768 0.231 13.11 2 60.9 214.6
25 2 0 -2 20.891 41.782 0.231 13.1 2 62.6 226.6
26 1 1 3 21.688 43.376 0.24 12.04 4 17.5 32.6
27 1 1 -3 21.693 43.386 0.24 12.04 4 20.5 44.6
28 1 2 2 22.436 44.872 0.248 11.16 4 24.7 60.2
29 1 2 -2 22.439 44.879 0.248 11.15 4 21.7 46.5
30 2 1 2 22.598 45.195 0.249 10.98 4 18.7 33.8
31 2 1 -2 22.604 45.209 0.249 10.97 4 17.9 31.0
32 2 2 0 24.144 48.288 0.266 9.45 4 91.3 694.6
33 0 0 4 24.234 48.469 0.266 9.37 2 94.8 370.9
34 0 2 3 24.886 49.772 0.273 8.82 4 23.7 43.7
35 2 2 1 24.941 49.881 0.274 8.78 4 16.2 20.4
36 2 2 -1 24.944 49.888 0.274 8.78 4 14.6 16.5
37 0 1 4 25.773 51.547 0.282 8.14 4 3.0 0.7
38 0 3 1 26.257 52.515 0.287 7.81 4 8.2 4.6
39 1 2 3 26.443 52.886 0.289 7.68 4 19.3 25.2
40 1 2 -3 26.448 52.895 0.289 7.68 4 10.1 7.0
41 2 1 3 26.585 53.171 0.29 7.59 4 7.2 3.5
42 2 1 -3 26.594 53.189 0.291 7.58 4 18.4 22.7
43 3 0 1 26.689 53.379 0.292 7.52 2 33.5 37.2
44 3 0 -1 26.694 53.388 0.292 7.52 2 20.3 13.7
45 1 3 0 27.024 54.047 0.295 7.31 4 22.6 32.8
46 2 2 2 27.231 54.463 0.297 7.19 4 16.2 16.7
47 2 2 -2 27.237 54.474 0.297 7.18 4 1.1 0.1
48 1 1 4 27.294 54.588 0.298 7.15 4 0.6 0.0
49 1 1 -4 27.3 54.599 0.298 7.14 4 13.8 11.9
50 3 1 0 27.402 54.805 0.299 7.08 4 1.8 0.2
51 1 3 1 27.761 55.523 0.302 6.88 4 33.6 68.5
52 1 3 -1 27.763 55.526 0.302 6.88 4 21.3 27.5
53 3 1 1 28.132 56.264 0.306 6.67 4 7.2 3.1
54 3 1 -1 28.136 56.273 0.306 6.67 4 20.7 25.1
55 0 3 2 28.475 56.95 0.309 6.49 4 5.8 1.9
56 1 3 2 29.903 59.807 0.324 5.82 4 33.8 58.7
57 1 3 -2 29.906 59.812 0.324 5.81 4 23.9 29.3
58 0 2 4 30.053 60.105 0.325 5.75 4 41.1 85.6
59 2 0 4 30.224 60.449 0.327 5.68 2 25.1 15.8
60 2 0 -4 30.235 60.471 0.327 5.67 2 49.5 61.3
61 3 1 2 30.256 60.512 0.327 5.66 4 53.6 143.5
62 3 1 -2 30.264 60.528 0.327 5.66 4 41.2 84.9
63 2 2 3 30.789 61.577 0.332 5.45 4 0.2 0.0
64 2 2 -3 30.797 61.594 0.332 5.45 4 2.2 0.2
65 2 3 0 31.319 62.637 0.337 5.25 4 8.2 3.1
66 1 2 4 31.435 62.871 0.339 5.2 4 5.9 1.6
67 1 2 -4 31.441 62.882 0.339 5.2 4 9.8 4.4
68 3 2 0 31.535 63.07 0.339 5.17 4 18.0 14.7
69 2 1 4 31.562 63.125 0.34 5.16 4 13.0 7.7
70 2 1 -4 31.573 63.146 0.34 5.16 4 9.4 4.0
71 0 3 3 31.946 63.892 0.343 5.02 4 0.9 0.0
72 2 3 1 31.993 63.985 0.344 5.01 4 32.1 45.4
73 2 3 -1 31.995 63.99 0.344 5.01 4 10.4 4.7
74 0 1 5 32.192 64.385 0.346 4.94 4 24.3 25.7
75 3 2 1 32.206 64.412 0.346 4.94 4 31.7 43.7
76 3 2 -1 32.21 64.42 0.346 4.94 4 7.9 2.7
77 1 0 5 32.232 64.464 0.346 4.93 2 4.7 0.5
78 1 0 -5 32.238 64.477 0.346 4.93 2 47.1 48.2
79 3 0 3 32.325 64.649 0.347 4.9 2 7.6 1.2
80 3 0 -3 32.337 64.673 0.347 4.89 2 8.0 1.4
81 1 3 3 33.285 66.57 0.356 4.6 4 12.5 6.3
82 1 3 -3 33.289 66.578 0.356 4.6 4 22.2 19.9
83 1 1 5 33.525 67.05 0.359 4.53 4 0.1 0.0
84 1 1 -5 33.531 67.063 0.359 4.53 4 2.1 0.2
85 3 1 3 33.616 67.232 0.359 4.5 4 6.1 1.5
86 3 1 -3 33.628 67.255 0.359 4.5 4 13.8 7.5
87 2 3 2 33.974 67.947 0.363 4.41 4 14.6 8.3
88 2 3 -2 33.979 67.957 0.363 4.4 4 17.2 11.5
89 3 2 2 34.18 68.359 0.365 4.35 4 6.1 1.4
90 3 2 -2 34.187 68.375 0.365 4.35 4 6.8 1.8
91 0 4 0 35.015 70.029 0.372 4.14 2 59.9 65.5
92 2 2 4 35.409 70.817 0.376 4.05 4 57.8 119.1
93 2 2 -4 35.419 70.837 0.376 4.05 4 59.6 126.9
94 0 4 1 35.654 71.308 0.378 3.99 4 18.2 11.7
95 4 0 0 35.668 71.335 0.378 3.99 2 49.2 42.7
96 0 2 5 36.005 72.009 0.382 3.92 4 7.7 2.1
97 1 4 0 36.3 72.6 0.384 3.86 4 29.2 29.0
98 0 3 4 36.492 72.984 0.386 3.82 4 3.1 0.3
99 4 1 0 36.903 73.807 0.39 3.74 4 23.8 18.6
100 1 4 1 36.93 73.859 0.39 3.73 4 19.5 12.5
101 1 4 -1 36.931 73.862 0.39 3.73 4 13.8 6.3
102 2 3 3 37.162 74.324 0.392 3.69 4 4.6 0.7
103 2 3 -3 37.169 74.339 0.392 3.69 4 32.2 33.7
104 1 2 5 37.273 74.546 0.393 3.67 4 47.8 73.9
105 1 2 -5 37.279 74.558 0.393 3.67 4 11.5 4.3
106 3 2 3 37.36 74.72 0.394 3.65 4 9.6 3.0
107 3 2 -3 37.371 74.742 0.394 3.65 4 40.4 52.6
108 2 1 5 37.39 74.779 0.394 3.65 4 30.0 28.9
109 2 1 -5 37.402 74.804 0.394 3.65 4 1.3 0.1
110 4 1 1 37.527 75.054 0.395 3.62 4 27.9 24.8
111 4 1 -1 37.532 75.064 0.395 3.62 4 1.1 0.0
112 0 4 2 37.545 75.09 0.396 3.62 4 2.9 0.3
113 1 3 4 37.755 75.509 0.397 3.59 4 15.5 7.5
114 1 3 -4 37.759 75.519 0.397 3.58 4 12.5 4.9
115 3 3 0 37.846 75.692 0.398 3.57 4 12.5 4.9
116 0 0 6 38.003 76.007 0.4 3.54 2 15.3 3.7
117 3 1 4 38.067 76.135 0.4 3.53 4 4.9 0.7
118 3 1 -4 38.082 76.164 0.4 3.53 4 3.8 0.4
119 4 0 2 38.176 76.352 0.401 3.52 2 16.9 4.4
120 4 0 -2 38.186 76.372 0.401 3.51 2 4.6 0.3
121 3 3 1 38.465 76.93 0.404 3.47 4 11.1 3.7
122 3 3 -1 38.469 76.938 0.404 3.47 4 12.5 4.8
123 1 4 2 38.797 77.594 0.407 3.42 4 16.4 8.1
124 1 4 -2 38.799 77.599 0.407 3.42 4 18.9 10.7
125 0 1 6 39.212 78.425 0.41 3.36 4 0.3 0.0
126 4 1 2 39.383 78.767 0.412 3.34 4 26.1 20.0
127 4 1 -2 39.393 78.786 0.412 3.33 4 19.1 10.7
128 2 4 0 40.061 80.122 0.418 3.25 4 25.2 18.2
129 3 3 2 40.309 80.618 0.42 3.22 4 18.3 9.5
130 3 3 -2 40.316 80.633 0.42 3.22 4 18.4 9.6
131 1 1 6 40.446 80.893 0.421 3.2 4 28.7 23.3
132 1 1 -6 40.454 80.907 0.421 3.2 4 25.1 17.8
133 4 2 0 40.53 81.059 0.422 3.19 4 20.3 11.6
134 0 4 3 40.629 81.258 0.423 3.18 4 5.0 0.7
135 2 4 1 40.671 81.343 0.423 3.17 4 10.2 2.9
136 2 4 -1 40.674 81.347 0.423 3.17 4 7.0 1.4
137 2 2 5 41.003 82.005 0.426 3.14 4 22.0 13.4
138 2 2 -5 41.015 82.03 0.426 3.14 4 17.9 8.8
139 4 2 1 41.137 82.274 0.427 3.12 4 8.3 1.9
140 4 2 -1 41.142 82.283 0.427 3.12 4 10.3 2.9
141 2 3 4 41.473 82.945 0.43 3.09 4 2.2 0.1
142 2 3 -4 41.482 82.965 0.43 3.09 4 5.8 0.9
143 3 2 4 41.664 83.328 0.432 3.07 4 9.1 2.2
144 3 2 -4 41.679 83.357 0.432 3.07 4 8.9 2.1
145 1 4 3 41.855 83.71 0.433 3.05 4 3.8 0.4
146 1 4 -3 41.859 83.718 0.433 3.05 4 23.0 14.2
147 0 3 5 42.041 84.083 0.435 3.03 4 15.8 6.6
148 3 0 5 42.381 84.761 0.438 3.0 2 39.1 20.3
149 3 0 -5 42.399 84.797 0.438 3.0 2 17.1 3.9
150 4 1 3 42.43 84.861 0.438 3.0 4 1.9 0.1
151 4 1 -3 42.445 84.889 0.438 3.0 4 31.1 25.6
152 2 4 2 42.493 84.987 0.438 2.99 4 11.8 3.7
153 2 4 -2 42.498 84.996 0.439 2.99 4 10.3 2.8
154 0 2 6 42.786 85.573 0.441 2.97 4 14.1 5.2
155 2 0 6 42.934 85.867 0.442 2.96 2 9.3 1.1
156 2 0 -6 42.948 85.896 0.442 2.96 2 16.0 3.3
157 4 2 2 42.955 85.909 0.442 2.96 4 6.5 1.1
158 4 2 -2 42.964 85.928 0.442 2.96 4 6.2 1.0
159 1 3 5 43.26 86.52 0.445 2.93 4 21.6 12.0
160 1 3 -5 43.266 86.532 0.445 2.93 4 23.1 13.8
161 3 3 3 43.344 86.688 0.446 2.93 4 21.7 12.1
162 3 3 -3 43.355 86.71 0.446 2.93 4 25.6 16.9
163 3 1 5 43.563 87.125 0.447 2.91 4 19.4 9.6
164 3 1 -5 43.58 87.161 0.447 2.91 4 25.8 17.1
165 1 2 6 44.002 88.004 0.451 2.88 4 4.7 0.6
166 1 2 -6 44.009 88.019 0.451 2.88 4 0.2 0.0
167 2 1 6 44.114 88.228 0.452 2.88 4 0.8 0.0
168 2 1 -6 44.129 88.257 0.452 2.88 4 1.4 0.0
169 0 4 4 44.869 89.738 0.458 2.83 4 42.1 44.3
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 0 1 1 10.159 20.317 4.36734 408.4 58.8 60.3 5.6
2 1 0 -1 10.271 20.541 4.3202 368.2 53.0 54.4 5.6
3 1 1 0 11.801 23.602 3.76639 62.8 9.0 9.3 5.6
4 0 0 2 11.843 23.687 3.75315 30.5 4.4 4.5 5.6
5 1 1 -1 13.229 26.457 3.36605 43.2 6.2 6.4 5.6
6 0 2 0 16.672 33.344 2.6849 103.6 14.9 15.1 5.7
7 1 1 2 16.84 33.68 2.65888 315.8 45.5 46.1 5.7
8 2 0 0 16.95 33.9 2.6421 63.4 9.1 9.3 5.7
9 1 2 0 18.772 37.544 2.39364 74.8 10.8 10.9 5.7
10 2 1 0 18.961 37.921 2.37068 119.1 17.1 17.3 5.7
11 1 2 1 19.74 39.48 2.2806 163.9 23.6 23.8 5.7
12 0 1 3 19.855 39.709 2.26798 10.5 1.5 1.5 5.7
13 2 1 1 19.92 39.84 2.26082 432.3 62.2 62.8 5.7
14 0 2 2 20.655 41.311 2.18367 548.6 79.0 79.6 5.7
15 2 0 -2 20.891 41.782 2.1601 441.2 63.5 64.0 5.7
16 1 1 -3 21.693 43.386 2.08389 77.1 11.1 11.2 5.7
17 1 2 2 22.436 44.872 2.01828 106.7 15.4 15.4 5.7
18 2 1 2 22.598 45.195 2.0046 64.7 9.3 9.4 5.7
19 2 2 0 24.144 48.288 1.8832 694.6 100.0 100.0 5.7
20 0 0 4 24.234 48.469 1.87657 370.9 53.4 53.4 5.7
21 0 2 3 24.886 49.772 1.83047 43.7 6.3 6.3 5.7
22 2 2 1 24.941 49.881 1.8267 36.8 5.3 5.3 5.7
23 1 2 3 26.443 52.886 1.72977 32.2 4.6 4.6 5.8
24 2 1 -3 26.594 53.189 1.72064 26.2 3.8 3.7 5.8
25 3 0 1 26.689 53.379 1.71495 50.9 7.3 7.3 5.8
26 1 3 0 27.024 54.047 1.69531 32.8 4.7 4.7 5.8
27 2 2 2 27.231 54.463 1.68336 16.8 2.4 2.4 5.8
28 1 1 -4 27.3 54.599 1.67947 11.9 1.7 1.7 5.8
29 1 3 1 27.761 55.523 1.6537 96.0 13.8 13.7 5.8
30 3 1 -1 28.136 56.273 1.63343 28.2 4.1 4.0 5.8
31 1 3 2 29.903 59.807 1.54507 88.0 12.7 12.5 5.8
32 0 2 4 30.053 60.105 1.53812 85.6 12.3 12.1 5.8
33 3 1 2 30.256 60.512 1.52875 305.5 44.0 43.3 5.8
34 3 2 0 31.535 63.07 1.47276 22.4 3.2 3.2 5.9
35 2 3 1 31.993 63.985 1.45388 50.1 7.2 7.1 5.9
36 3 2 1 32.206 64.412 1.44528 72.1 10.4 10.1 5.9
37 1 0 -5 32.238 64.477 1.44398 48.2 6.9 6.8 5.9
38 1 3 -3 33.289 66.578 1.40342 26.2 3.8 3.7 5.9
39 3 1 -3 33.628 67.255 1.39092 9.0 1.3 1.3 5.9
40 2 3 -2 33.979 67.957 1.37825 19.8 2.8 2.8 5.9
41 0 4 0 35.015 70.029 1.34245 65.5 9.4 9.1 5.9
42 2 2 -4 35.419 70.837 1.32911 246.0 35.4 34.3 5.9
43 4 0 0 35.668 71.335 1.32105 54.3 7.8 7.6 5.9
44 1 4 0 36.3 72.6 1.30112 29.0 4.2 4.0 6.0
45 4 1 0 36.903 73.807 1.2828 37.4 5.4 5.2 6.0
46 2 3 -3 37.169 74.339 1.27493 33.7 4.9 4.7 6.0
47 1 2 5 37.273 74.546 1.27191 78.2 11.3 10.8 6.0
48 2 1 5 37.39 74.779 1.26851 84.6 12.2 11.7 6.0
49 4 1 1 37.527 75.054 1.26454 25.1 3.6 3.5 6.0
50 1 3 4 37.755 75.509 1.25805 12.5 1.8 1.7 6.0
51 3 3 -1 38.469 76.938 1.23821 8.5 1.2 1.2 6.0
52 1 4 -2 38.799 77.599 1.22931 18.8 2.7 2.6 6.0
53 4 1 2 39.383 78.767 1.21398 30.8 4.4 4.2 6.0
54 2 4 0 40.061 80.122 1.19682 18.2 2.6 2.5 6.0
55 3 3 -2 40.316 80.633 1.19053 19.1 2.8 2.6 6.1
56 1 1 6 40.446 80.893 1.18736 41.1 5.9 5.6 6.1
57 4 2 0 40.53 81.059 1.18534 11.6 1.7 1.6 6.1
58 2 2 5 41.003 82.005 1.17404 22.2 3.2 3.0 6.1
59 1 4 -3 41.859 83.718 1.15433 14.2 2.0 1.9 6.1
60 3 0 5 42.381 84.761 1.14276 24.1 3.5 3.3 6.1
61 4 1 -3 42.445 84.889 1.14136 25.6 3.7 3.5 6.1
62 1 3 -5 43.266 86.532 1.12386 25.8 3.7 3.5 6.1
63 3 3 -3 43.355 86.71 1.12202 29.0 4.2 3.9 6.1
64 3 1 -5 43.58 87.161 1.11736 26.8 3.9 3.6 6.2
65 0 4 4 44.869 89.738 1.09184 44.3 6.4 5.9 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)
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