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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CRYOLITHIONITE
1, t-garnet, f-cryolithionite
Na(3)Al(2)Li(3)F(12)
Cubic I a3d Z = 8
R =0.031
27 .4 .1990
Ref.Str.:
S.Galler (1971)
* Amer. Mineral., 56, 18-23
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.122 alpha = 90.0
b = 12.122 beta = 90.0
c = 12.122 gamma = 90.0
Unit cell volume (cub. angs.) = 1781.24
Molar volume ( cub.cm/mol.) = 134.11
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.0 0.25 0.0 Na = 1.00
2 0.375 0.0 0.25 0.0 Li = 1.00
3 0.0 0.0 0.0 0.0 Al = 1.00
4 0.9711 0.0427 0.1399 0.0 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.0 0.25
2 2 0.375 0.0 0.25
3 3 0.0 0.0 0.0
4 4 0.9711 0.0427 0.1399
5 1 0.875 0.0 0.75
6 2 0.625 0.0 0.75
7 4 0.0289 0.9573 0.8601
8 1 0.75 0.375 0.0
9 1 0.375 0.0 0.75
10 1 0.75 0.625 0.5
11 2 0.75 0.625 0.0
12 2 0.125 0.0 0.75
13 2 0.75 0.375 0.5
14 3 0.75 0.25 0.75
15 3 0.5 0.0 0.5
16 3 0.75 0.75 0.25
17 4 0.7073 0.2211 0.8899
18 4 0.5289 0.9573 0.6399
19 4 0.7927 0.7789 0.3899
20 1 0.75 0.125 0.5
21 1 0.625 0.0 0.25
22 1 0.75 0.875 0.0
23 2 0.75 0.875 0.5
24 2 0.875 0.0 0.25
25 2 0.75 0.125 0.0
26 4 0.7927 0.2789 0.6101
27 4 0.4711 0.0427 0.3601
28 4 0.7073 0.7211 0.1101
29 3 0.0 0.0 0.5
30 4 0.0289 0.0427 0.6399
31 4 0.9711 0.9573 0.3601
32 1 0.25 0.375 0.5
33 1 0.25 0.625 0.0
34 2 0.25 0.625 0.5
35 2 0.25 0.375 0.0
36 3 0.25 0.25 0.25
37 3 0.5 0.0 0.0
38 3 0.25 0.75 0.75
39 4 0.2927 0.2211 0.3899
40 4 0.4711 0.9573 0.1399
41 4 0.2073 0.7789 0.8899
42 1 0.25 0.125 0.0
43 1 0.25 0.875 0.5
44 2 0.25 0.875 0.0
45 2 0.25 0.125 0.5
46 4 0.2073 0.2789 0.1101
47 4 0.5289 0.0427 0.8601
48 4 0.2927 0.7211 0.6101
49 1 0.375 0.5 0.25
50 2 0.125 0.5 0.25
51 3 0.5 0.5 0.5
52 4 0.5289 0.4573 0.3601
53 1 0.625 0.5 0.75
54 2 0.875 0.5 0.75
55 4 0.4711 0.5427 0.6399
56 1 0.125 0.5 0.75
57 2 0.375 0.5 0.75
58 3 0.0 0.5 0.0
59 4 0.9711 0.5427 0.8601
60 1 0.875 0.5 0.25
61 2 0.625 0.5 0.25
62 4 0.0289 0.4573 0.1399
63 3 0.5 0.5 0.0
64 4 0.4711 0.4573 0.8601
65 4 0.5289 0.5427 0.1399
66 3 0.0 0.5 0.5
67 4 0.0289 0.5427 0.3601
68 4 0.9711 0.4573 0.6399
69 1 0.0 0.25 0.125
70 2 0.0 0.25 0.375
71 4 0.0427 0.1399 0.9711
72 4 0.1399 0.9711 0.0427
73 1 0.0 0.75 0.875
74 2 0.0 0.75 0.625
75 4 0.9573 0.8601 0.0289
76 4 0.8601 0.0289 0.9573
77 1 0.0 0.75 0.375
78 1 0.5 0.75 0.625
79 2 0.0 0.75 0.125
80 2 0.5 0.75 0.375
81 4 0.2211 0.8899 0.7073
82 4 0.8899 0.7073 0.2211
83 4 0.9573 0.6399 0.5289
84 4 0.6399 0.5289 0.9573
85 4 0.7789 0.3899 0.7927
86 4 0.3899 0.7927 0.7789
87 1 0.5 0.75 0.125
88 1 0.0 0.25 0.625
89 2 0.5 0.75 0.875
90 2 0.0 0.25 0.875
91 4 0.2789 0.6101 0.7927
92 4 0.6101 0.7927 0.2789
93 4 0.0427 0.3601 0.4711
94 4 0.3601 0.4711 0.0427
95 4 0.7211 0.1101 0.7073
96 4 0.1101 0.7073 0.7211
97 4 0.0427 0.6399 0.0289
98 4 0.6399 0.0289 0.0427
99 4 0.9573 0.3601 0.9711
100 4 0.3601 0.9711 0.9573
101 1 0.5 0.25 0.375
102 2 0.5 0.25 0.625
103 4 0.2211 0.3899 0.2927
104 4 0.3899 0.2927 0.2211
105 4 0.9573 0.1399 0.4711
106 4 0.1399 0.4711 0.9573
107 4 0.7789 0.8899 0.2073
108 4 0.8899 0.2073 0.7789
109 1 0.5 0.25 0.875
110 2 0.5 0.25 0.125
111 4 0.2789 0.1101 0.2073
112 4 0.1101 0.2073 0.2789
113 4 0.0427 0.8601 0.5289
114 4 0.8601 0.5289 0.0427
115 4 0.7211 0.6101 0.2927
116 4 0.6101 0.2927 0.7211
117 4 0.4573 0.3601 0.5289
118 4 0.3601 0.5289 0.4573
119 4 0.5427 0.6399 0.4711
120 4 0.6399 0.4711 0.5427
121 4 0.5427 0.8601 0.9711
122 4 0.8601 0.9711 0.5427
123 4 0.4573 0.1399 0.0289
124 4 0.1399 0.0289 0.4573
125 4 0.4573 0.8601 0.4711
126 4 0.8601 0.4711 0.4573
127 4 0.5427 0.1399 0.5289
128 4 0.1399 0.5289 0.5427
129 4 0.5427 0.3601 0.0289
130 4 0.3601 0.0289 0.5427
131 4 0.4573 0.6399 0.9711
132 4 0.6399 0.9711 0.4573
133 3 0.25 0.25 0.75
134 3 0.25 0.75 0.25
135 4 0.2927 0.2789 0.8899
136 4 0.2073 0.7211 0.3899
137 4 0.2073 0.2211 0.6101
138 4 0.2927 0.7789 0.1101
139 3 0.75 0.25 0.25
140 3 0.75 0.75 0.75
141 4 0.7073 0.2789 0.3899
142 4 0.7927 0.7211 0.8899
143 4 0.7927 0.2211 0.1101
144 4 0.7073 0.7789 0.6101
145 4 0.7789 0.6101 0.7073
146 4 0.1101 0.7927 0.2211
147 4 0.2211 0.1101 0.7927
148 4 0.6101 0.7073 0.7789
149 4 0.7211 0.8899 0.7927
150 4 0.3899 0.7073 0.2789
151 4 0.2789 0.3899 0.7073
152 4 0.8899 0.7927 0.7211
153 4 0.7789 0.1101 0.2927
154 4 0.6101 0.2073 0.2211
155 4 0.2211 0.6101 0.2073
156 4 0.1101 0.2927 0.7789
157 4 0.7211 0.3899 0.2073
158 4 0.8899 0.2927 0.2789
159 4 0.2789 0.8899 0.2927
160 4 0.3899 0.2073 0.7211
X-ray density (g/cm cub.) = 2.77
MU (1/cm) = 63.016 Mass attenuation coefficient (cm**2/g) = 22.738
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.772 8
2.3513 4
2.3513 4
2.5438 4
2.3513 4
2.5438 4
2.5438 4
2.5438 4
2.3513 4
2 Li 2.412 4
1.8458 4
1.8458 4
1.8458 4
1.8458 4
3 Al 2.28 6
1.8071 4
1.8071 4
1.8071 4
1.8071 4
1.8071 4
1.8071 4
4 F 3.192 9
2.863 4
2.5152 4
2.5152 4
2.5955 4
2.5955 4
3.0869 4
3.1081 4
3.0802 4
3.0869 4
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 2 8.955 17.909 0.101 79.62 24 43.6 114.5
2 2 2 0 10.354 20.708 0.117 59.0 12 205.1 939.0
3 3 2 1 13.754 27.509 0.154 32.54 48 27.7 37.6
4 4 0 0 14.725 29.45 0.165 28.14 6 315.6 530.2
5 4 2 0 16.51 33.019 0.184 22.0 24 147.6 362.7
6 3 3 2 17.34 34.681 0.193 19.77 24 104.0 161.8
7 2 2 4 18.138 36.275 0.202 17.92 24 25.8 9.0
8 4 3 1 18.906 37.811 0.21 16.35 48 122.3 369.8
9 5 2 1 20.368 40.736 0.226 13.86 48 166.6 581.8
10 4 4 0 21.067 42.134 0.233 12.85 12 90.5 39.8
11 1 1 6 23.061 46.122 0.254 10.49 24 234.8 437.2
12 5 3 2 23.061 46.122 0.254 10.49 48 135.3 290.4
13 6 2 0 23.696 47.392 0.261 9.86 24 177.1 233.9
14 5 4 1 24.319 48.637 0.267 9.3 48 5.1 0.4
15 6 3 1 25.53 51.059 0.28 8.32 48 26.7 9.0
16 4 4 4 26.12 52.239 0.286 7.9 8 249.3 123.8
17 5 4 3 26.7 53.401 0.292 7.52 48 54.3 33.5
18 6 4 0 27.272 54.545 0.297 7.16 24 208.4 235.3
19 3 3 6 27.837 55.673 0.303 6.84 24 15.7 1.3
20 5 5 2 27.837 55.673 0.303 6.84 24 172.5 153.9
21 7 2 1 27.837 55.673 0.303 6.84 48 3.9 0.2
22 6 4 2 28.393 56.786 0.309 6.54 48 211.5 442.1
23 6 5 1 30.023 60.046 0.325 5.76 48 98.0 83.7
24 7 3 2 30.023 60.046 0.325 5.76 48 54.5 25.9
25 8 0 0 30.554 61.108 0.33 5.54 6 362.9 138.0
26 7 4 1 31.08 62.16 0.335 5.34 48 61.2 30.2
27 8 2 0 31.601 63.201 0.34 5.15 24 57.5 12.9
28 6 5 3 32.117 64.234 0.345 4.97 48 23.5 4.2
29 2 2 8 32.628 65.257 0.35 4.8 24 153.1 85.1
30 6 6 0 32.628 65.257 0.35 4.8 12 88.5 14.2
31 7 4 3 33.136 66.272 0.355 4.64 48 64.9 29.6
32 8 3 1 33.136 66.272 0.355 4.64 48 35.0 8.6
33 7 5 2 34.139 68.278 0.364 4.36 48 27.2 4.9
34 8 4 0 34.636 69.271 0.369 4.23 24 239.4 183.6
35 8 4 2 35.619 71.238 0.378 4.0 48 74.8 33.9
36 5 5 6 36.106 72.212 0.383 3.9 24 45.2 6.0
37 7 6 1 36.106 72.212 0.383 3.9 48 44.5 11.7
38 9 2 1 36.106 72.212 0.383 3.9 48 47.1 13.1
39 6 6 4 36.591 73.182 0.387 3.8 24 185.9 99.3
40 7 5 4 37.073 74.146 0.391 3.71 48 57.5 18.6
41 8 5 1 37.073 74.146 0.391 3.71 48 72.7 29.6
42 7 6 3 38.031 76.061 0.4 3.54 48 13.9 1.0
43 9 3 2 38.031 76.061 0.4 3.54 48 75.3 30.3
44 4 4 8 38.506 77.013 0.404 3.46 24 127.7 42.7
45 8 5 3 38.98 77.961 0.408 3.39 48 127.6 83.5
46 9 4 1 38.98 77.961 0.408 3.39 48 110.0 62.1
47 8 6 0 39.453 78.905 0.412 3.33 24 15.6 0.6
48 1 1 10 39.923 79.847 0.417 3.26 24 39.0 3.8
49 7 7 2 39.923 79.847 0.417 3.26 24 59.1 8.6
50 8 6 2 40.393 80.786 0.421 3.21 48 61.3 18.2
51 10 2 0 40.393 80.786 0.421 3.21 24 76.4 14.1
52 9 4 3 40.861 81.722 0.425 3.15 48 21.9 2.3
53 7 6 5 41.794 83.588 0.433 3.06 48 94.0 40.9
54 9 5 2 41.794 83.588 0.433 3.06 48 42.8 8.5
55 10 3 1 41.794 83.588 0.433 3.06 48 24.4 2.8
56 8 7 1 42.724 85.447 0.44 2.98 48 21.1 2.0
57 8 6 4 43.188 86.375 0.444 2.94 48 83.5 31.0
58 10 4 0 43.188 86.375 0.444 2.94 24 151.0 50.7
59 3 3 10 43.651 87.302 0.448 2.91 24 4.8 0.1
60 9 6 1 43.651 87.302 0.448 2.91 48 112.1 55.2
61 10 4 2 44.114 88.228 0.452 2.88 48 164.6 117.9
62 8 7 3 44.577 89.154 0.456 2.85 48 78.5 26.6
63 9 5 4 44.577 89.154 0.456 2.85 48 20.2 1.8
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 2 8.955 17.909 4.94879 114.5 12.2 12.2 5.6
2 2 2 0 10.354 20.708 4.28577 939.0 100.0 100.0 5.6
3 3 2 1 13.754 27.509 3.23974 37.6 4.0 4.0 5.6
4 4 0 0 14.725 29.45 3.0305 530.2 56.5 56.1 5.6
5 4 2 0 16.51 33.019 2.71056 362.7 38.6 38.3 5.6
6 3 3 2 17.34 34.681 2.58442 161.8 17.2 17.0 5.7
7 4 3 1 18.906 37.811 2.37732 369.8 39.4 38.8 5.7
8 5 2 1 20.368 40.736 2.21316 581.8 62.0 60.9 5.7
9 4 4 0 21.067 42.134 2.14289 39.8 4.2 4.2 5.7
10 1 1 6 23.061 46.122 1.96645 727.6 77.5 75.7 5.7
11 6 2 0 23.696 47.392 1.91666 233.9 24.9 24.3 5.7
12 4 4 4 26.12 52.239 1.74966 123.8 13.2 12.8 5.8
13 5 4 3 26.7 53.401 1.71431 33.5 3.6 3.5 5.8
14 6 4 0 27.272 54.545 1.68102 235.3 25.1 24.2 5.8
15 5 5 2 27.837 55.673 1.6496 155.3 16.5 16.0 5.8
16 6 4 2 28.393 56.786 1.61987 442.1 47.1 45.4 5.8
17 6 5 1 30.023 60.046 1.5395 109.6 11.7 11.2 5.8
18 8 0 0 30.554 61.108 1.51525 138.0 14.7 14.1 5.8
19 7 4 1 31.08 62.16 1.49212 30.2 3.2 3.1 5.8
20 8 2 0 31.601 63.201 1.47001 12.9 1.4 1.3 5.9
21 2 2 8 32.628 65.257 1.42859 99.3 10.6 10.1 5.9
22 7 4 3 33.136 66.272 1.40915 38.2 4.1 3.9 5.9
23 8 4 0 34.636 69.271 1.35528 183.6 19.6 18.5 5.9
24 8 4 2 35.619 71.238 1.32262 33.9 3.6 3.4 5.9
25 9 2 1 36.106 72.212 1.30715 30.8 3.3 3.1 5.9
26 6 6 4 36.591 73.182 1.29221 99.3 10.6 9.9 6.0
27 8 5 1 37.073 74.146 1.27777 48.2 5.1 4.8 6.0
28 9 3 2 38.031 76.061 1.25029 31.4 3.3 3.1 6.0
29 4 4 8 38.506 77.013 1.2372 42.7 4.6 4.2 6.0
30 8 5 3 38.98 77.961 1.22451 145.6 15.5 14.4 6.0
31 7 7 2 39.923 79.847 1.20026 12.4 1.3 1.2 6.0
32 8 6 2 40.393 80.786 1.18866 32.4 3.4 3.2 6.1
33 7 6 5 41.794 83.588 1.15579 52.1 5.6 5.1 6.1
34 10 4 0 43.188 86.375 1.1255 81.7 8.7 7.9 6.1
35 9 6 1 43.651 87.302 1.11592 55.2 5.9 5.3 6.2
36 10 4 2 44.114 88.228 1.10658 117.9 12.6 11.4 6.2
37 8 7 3 44.577 89.154 1.09747 28.3 3.0 2.7 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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