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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WADALITE
1, DN
Ca(6)Al(5)Si(2)O(16)Cl(3)
Cubic I 4(-)3d Z = 4
R =0.062 NR =243
17 .3 .1995
Ref.Str.:
Tsukimura K., Kanazawa Y., Aoki M., Bunno M. (1993)
* Acta Cryst., C49, 205-207
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.001 alpha = 90.0
b = 12.001 beta = 90.0
c = 12.001 gamma = 90.0
Unit cell volume (cub. angs.) = 1728.43
Molar volume ( cub.cm/mol.) = 260.27
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1043 0.0 0.25 0.0 Ca = 1.00
2 0.9831 0.9831 0.9831 0.0 Al = 0.6 , Si = 0.28, Fe = 0.12
3 0.375 0.0 0.25 0.0 Al = 0.68, Si = 0.32
4 0.0628 0.0628 0.0628 0.0 O = 1.00
5 0.0308 0.05 0.6488 0.0 O = 1.00
6 0.125 0.5 0.25 0.0 Cl = 0.88, Cl = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1043 0.0 0.25
2 2 0.9831 0.9831 0.9831
3 3 0.375 0.0 0.25
4 4 0.0628 0.0628 0.0628
5 5 0.0308 0.05 0.6488
6 6 0.125 0.5 0.25
7 1 0.3957 0.0 0.75
8 2 0.5169 0.0169 0.4831
9 3 0.125 0.0 0.75
10 4 0.4372 0.9372 0.5628
11 5 0.4692 0.95 0.1488
12 6 0.375 0.5 0.75
13 1 0.8957 0.5 0.25
14 2 0.0169 0.4831 0.5169
15 3 0.625 0.5 0.25
16 4 0.9372 0.5628 0.4372
17 5 0.9692 0.55 0.8512
18 6 0.875 0.0 0.25
19 1 0.6043 0.5 0.75
20 2 0.4831 0.5169 0.0169
21 3 0.875 0.5 0.75
22 4 0.5628 0.4372 0.9372
23 5 0.5308 0.45 0.3512
24 6 0.625 0.0 0.75
25 2 0.0169 0.5169 0.9831
26 4 0.9372 0.4372 0.0628
27 5 0.9692 0.45 0.6488
28 2 0.4831 0.4831 0.4831
29 4 0.5628 0.5628 0.5628
30 5 0.5308 0.55 0.1488
31 2 0.9831 0.0169 0.5169
32 4 0.0628 0.9372 0.4372
33 5 0.0308 0.95 0.8512
34 2 0.5169 0.9831 0.0169
35 4 0.4372 0.0628 0.9372
36 5 0.4692 0.05 0.3512
37 1 0.25 0.3543 0.5
38 2 0.2331 0.2331 0.2331
39 3 0.25 0.625 0.5
40 4 0.3128 0.3128 0.3128
41 5 0.3 0.2808 0.8988
42 6 0.75 0.375 0.5
43 1 0.25 0.6457 0.0
44 2 0.2669 0.7669 0.7331
45 3 0.25 0.375 0.0
46 4 0.1872 0.6872 0.8128
47 5 0.2 0.7192 0.3988
48 6 0.75 0.625 0.0
49 1 0.75 0.1457 0.5
50 2 0.7331 0.2669 0.7669
51 3 0.75 0.875 0.5
52 4 0.8128 0.1872 0.6872
53 5 0.8 0.2192 0.1012
54 6 0.25 0.125 0.5
55 1 0.75 0.8543 0.0
56 2 0.7669 0.7331 0.2669
57 3 0.75 0.125 0.0
58 4 0.6872 0.8128 0.1872
59 5 0.7 0.7808 0.6012
60 6 0.25 0.875 0.0
61 2 0.7669 0.2669 0.2331
62 4 0.6872 0.1872 0.3128
63 5 0.7 0.2192 0.8988
64 2 0.7331 0.7331 0.7331
65 4 0.8128 0.8128 0.8128
66 5 0.8 0.7808 0.3988
67 2 0.2669 0.2331 0.7669
68 4 0.1872 0.3128 0.6872
69 5 0.2 0.2808 0.1012
70 2 0.2331 0.7669 0.2669
71 4 0.3128 0.6872 0.1872
72 5 0.3 0.7192 0.6012
73 1 0.0 0.25 0.1043
74 1 0.25 0.1043 0.0
75 3 0.0 0.25 0.375
76 5 0.05 0.6488 0.0308
77 5 0.6488 0.0308 0.05
78 6 0.5 0.25 0.125
79 1 0.0 0.75 0.3957
80 1 0.75 0.3957 0.0
81 3 0.0 0.75 0.125
82 5 0.95 0.1488 0.4692
83 5 0.1488 0.4692 0.95
84 6 0.5 0.75 0.375
85 1 0.5 0.25 0.8957
86 1 0.25 0.8957 0.5
87 3 0.5 0.25 0.625
88 5 0.55 0.8512 0.9692
89 5 0.8512 0.9692 0.55
90 6 0.0 0.25 0.875
91 1 0.5 0.75 0.6043
92 1 0.75 0.6043 0.5
93 3 0.5 0.75 0.875
94 5 0.45 0.3512 0.5308
95 5 0.3512 0.5308 0.45
96 6 0.0 0.75 0.625
97 5 0.45 0.6488 0.9692
98 5 0.6488 0.9692 0.45
99 5 0.55 0.1488 0.5308
100 5 0.1488 0.5308 0.55
101 5 0.95 0.8512 0.0308
102 5 0.8512 0.0308 0.95
103 5 0.05 0.3512 0.4692
104 5 0.3512 0.4692 0.05
105 1 0.3543 0.5 0.25
106 1 0.5 0.25 0.3543
107 5 0.2808 0.8988 0.3
108 5 0.8988 0.3 0.2808
109 1 0.6457 0.0 0.25
110 1 0.0 0.25 0.6457
111 5 0.7192 0.3988 0.2
112 5 0.3988 0.2 0.7192
113 1 0.1457 0.5 0.75
114 1 0.5 0.75 0.1457
115 5 0.2192 0.1012 0.8
116 5 0.1012 0.8 0.2192
117 1 0.8543 0.0 0.75
118 1 0.0 0.75 0.8543
119 5 0.7808 0.6012 0.7
120 5 0.6012 0.7 0.7808
121 5 0.2192 0.8988 0.7
122 5 0.8988 0.7 0.2192
123 5 0.7808 0.3988 0.8
124 5 0.3988 0.8 0.7808
125 5 0.2808 0.1012 0.2
126 5 0.1012 0.2 0.2808
127 5 0.7192 0.6012 0.3
128 5 0.6012 0.3 0.7192
X-ray density (g/cm cub.) = 3.05
MU (1/cm) = 266.768 Mass attenuation coefficient (cm**2/g) = 87.339
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.42 7
2.4214 4
2.7518 6
2.4214 4
2.5143 5
2.4288 5
2.5143 5
2.4288 5
2 Al ,Si ,Fe 3.132 4
1.6567 4
1.7295 5
1.7295 5
1.7295 5
3 Al ,Si 2.856 4
1.7644 5
1.7644 5
1.7644 5
1.7644 5
4 O 3.804 12
3.2703 6
2.9032 5
3.6989 5
3.2703 6
3.1254 5
3.2703 6
2.9032 5
2.9032 5
3.6989 5
3.6989 5
3.1254 5
3.1254 5
5 O 3.804 11
2.9032 4
2.7093 5
3.1254 4
3.3044 6
3.6989 4
2.6442 5
2.6442 5
3.6424 6
3.6305 6
2.9635 5
2.9635 5
6 Cl ,Cl 4.344 16
3.2703 4
3.2703 4
3.2703 4
3.3044 5
3.3044 5
3.2703 4
3.3044 5
3.6305 5
3.6424 5
3.6305 5
3.3044 5
3.6424 5
3.6424 5
3.6305 5
3.6424 5
3.6305 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 1 1 0 5.208 10.416 0.059 239.76 12 0.0 0.0
2 2 0 0 7.375 14.751 0.083 118.41 6 0.0 0.0
3 1 1 2 9.046 18.091 0.102 77.98 24 82.6 427.0
4 2 2 0 10.46 20.919 0.118 57.78 12 39.7 36.6
5 3 1 0 11.711 23.421 0.132 45.66 24 2.8 0.3
6 3 2 1 13.896 27.792 0.156 31.84 48 68.7 241.5
7 4 0 0 14.877 29.753 0.167 27.53 6 413.9 947.1
8 3 3 0 15.802 31.604 0.177 24.18 12 0.0 0.0
9 4 2 0 16.681 33.362 0.186 21.51 24 378.6 2476.1
10 3 3 2 17.521 35.042 0.195 19.33 24 95.2 140.7
11 2 2 4 18.327 36.654 0.204 17.51 24 269.3 1020.6
12 4 3 1 19.104 38.207 0.212 15.98 48 60.5 94.1
13 5 1 0 19.104 38.207 0.212 15.98 24 146.3 274.8
14 5 2 1 20.582 41.165 0.228 13.54 48 135.7 400.6
15 4 4 0 21.29 42.579 0.236 12.56 12 74.0 27.6
16 5 3 0 21.978 43.957 0.243 11.69 24 98.8 91.7
17 6 0 0 22.65 45.301 0.25 10.92 6 0.0 0.0
18 1 1 6 23.307 46.614 0.257 10.24 24 51.5 21.8
19 5 3 2 23.307 46.614 0.257 10.24 48 98.7 160.4
20 6 2 0 23.95 47.9 0.264 9.62 24 41.8 13.5
21 5 4 1 24.58 49.16 0.27 9.07 48 40.2 23.6
22 6 3 1 25.806 51.611 0.283 8.12 48 70.1 64.1
23 4 4 4 26.403 52.806 0.289 7.71 8 391.2 316.0
24 5 4 3 26.991 53.982 0.295 7.33 48 50.8 30.3
25 5 5 0 26.991 53.982 0.295 7.33 12 0.0 0.0
26 7 1 0 26.991 53.982 0.295 7.33 24 132.4 103.3
27 6 4 0 27.571 55.141 0.3 6.99 24 357.6 717.9
28 3 3 6 28.142 56.284 0.306 6.67 24 67.5 24.4
29 5 5 2 28.142 56.284 0.306 6.67 24 143.3 110.0
30 7 2 1 28.142 56.284 0.306 6.67 48 6.5 0.5
31 6 4 2 28.706 57.412 0.312 6.38 48 275.9 779.9
32 7 3 0 29.263 58.526 0.317 6.11 24 0.7 0.0
33 6 5 1 30.357 60.715 0.328 5.62 48 78.7 56.0
34 7 3 2 30.357 60.715 0.328 5.62 48 58.6 31.0
35 8 0 0 30.896 61.791 0.333 5.41 6 427.7 198.6
36 7 4 1 31.429 62.858 0.338 5.21 48 145.8 177.9
37 8 2 0 31.957 63.914 0.344 5.02 24 13.5 0.7
38 6 5 3 32.48 64.96 0.349 4.85 48 60.2 28.2
39 2 2 8 32.999 65.998 0.354 4.68 24 54.8 11.3
40 6 6 0 32.999 65.998 0.354 4.68 12 37.4 2.6
41 7 4 3 33.514 67.028 0.358 4.53 48 106.2 82.2
42 7 5 0 33.514 67.028 0.358 4.53 24 137.8 69.2
43 8 3 1 33.514 67.028 0.358 4.53 48 23.5 4.0
44 7 5 2 34.532 69.064 0.368 4.26 48 99.1 67.2
45 8 4 0 35.036 70.071 0.373 4.14 24 205.7 140.5
46 9 1 0 35.536 71.072 0.377 4.02 24 100.9 32.9
47 8 4 2 36.034 72.068 0.382 3.91 48 220.5 305.7
48 5 5 6 36.529 73.057 0.386 3.81 24 112.7 38.9
49 7 6 1 36.529 73.057 0.386 3.81 48 13.1 1.1
50 9 2 1 36.529 73.057 0.386 3.81 48 29.8 5.4
51 6 6 4 37.021 74.042 0.391 3.72 24 216.6 140.1
52 7 5 4 37.511 75.021 0.395 3.63 48 78.7 36.1
53 8 5 1 37.511 75.021 0.395 3.63 48 57.5 19.3
54 9 3 0 37.511 75.021 0.395 3.63 24 115.1 38.6
55 7 6 3 38.484 76.968 0.404 3.47 48 15.6 1.4
56 9 3 2 38.484 76.968 0.404 3.47 48 54.6 16.6
57 4 4 8 38.967 77.935 0.408 3.39 24 65.8 11.8
58 7 7 0 39.449 78.899 0.412 3.33 12 0.0 0.0
59 8 5 3 39.449 78.899 0.412 3.33 48 89.7 43.0
60 9 4 1 39.449 78.899 0.412 3.33 48 123.9 82.1
61 8 6 0 39.93 79.859 0.417 3.26 24 40.4 4.3
62 10 0 0 39.93 79.859 0.417 3.26 6 0.0 0.0
63 1 1 10 40.409 80.817 0.421 3.2 24 75.4 14.6
64 7 7 2 40.409 80.817 0.421 3.2 24 34.6 3.1
65 8 6 2 40.886 81.772 0.425 3.15 48 35.4 6.3
66 10 2 0 40.886 81.772 0.425 3.15 24 157.3 62.6
67 9 4 3 41.363 82.725 0.429 3.1 48 81.0 32.7
68 9 5 0 41.363 82.725 0.429 3.1 24 88.4 19.5
69 7 6 5 42.313 84.625 0.437 3.01 48 84.6 34.6
70 9 5 2 42.313 84.625 0.437 3.01 48 49.7 11.9
71 10 3 1 42.313 84.625 0.437 3.01 48 67.6 22.1
72 8 7 1 43.26 86.519 0.445 2.93 48 78.1 28.8
73 8 6 4 43.732 87.465 0.449 2.9 48 199.8 186.1
74 10 4 0 43.732 87.465 0.449 2.9 24 265.0 163.7
75 3 3 10 44.205 88.409 0.453 2.87 24 91.4 19.3
76 9 6 1 44.205 88.409 0.453 2.87 48 46.2 9.8
77 10 4 2 44.677 89.354 0.456 2.85 48 177.1 143.4
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 9.046 18.091 4.89939 427.0 17.2 17.4 5.6
2 2 2 0 10.46 20.919 4.24299 36.6 1.5 1.5 5.6
3 3 2 1 13.896 27.792 3.2074 241.5 9.8 9.8 5.6
4 4 0 0 14.877 29.753 3.00025 947.1 38.2 38.4 5.6
5 4 2 0 16.681 33.362 2.68351 2476.1 100.0 100.0 5.7
6 3 3 2 17.521 35.042 2.55862 140.7 5.7 5.7 5.7
7 2 2 4 18.327 36.654 2.44969 1020.6 41.2 41.1 5.7
8 5 1 0 19.104 38.207 2.35359 368.9 14.9 14.8 5.7
9 5 2 1 20.582 41.165 2.19107 400.6 16.2 16.1 5.7
10 4 4 0 21.29 42.579 2.1215 27.6 1.1 1.1 5.7
11 5 3 0 21.978 43.957 2.05815 91.7 3.7 3.7 5.7
12 5 3 2 23.307 46.614 1.94682 182.2 7.4 7.3 5.7
13 6 3 1 25.806 51.611 1.76945 64.1 2.6 2.5 5.8
14 4 4 4 26.403 52.806 1.7322 316.0 12.8 12.5 5.8
15 7 1 0 26.991 53.982 1.6972 133.7 5.4 5.3 5.8
16 6 4 0 27.571 55.141 1.66424 717.9 29.0 28.3 5.8
17 5 5 2 28.142 56.284 1.63313 134.8 5.4 5.3 5.8
18 6 4 2 28.706 57.412 1.6037 779.9 31.5 30.7 5.8
19 6 5 1 30.357 60.715 1.52413 87.0 3.5 3.4 5.8
20 8 0 0 30.896 61.791 1.50013 198.6 8.0 7.8 5.8
21 7 4 1 31.429 62.858 1.47722 177.9 7.2 6.9 5.9
22 6 5 3 32.48 64.96 1.43439 28.2 1.1 1.1 5.9
23 7 4 3 33.514 67.028 1.39509 155.4 6.3 6.0 5.9
24 7 5 2 34.532 69.064 1.35885 67.2 2.7 2.6 5.9
25 8 4 0 35.036 70.071 1.34175 140.5 5.7 5.4 5.9
26 9 1 0 35.536 71.072 1.32529 32.9 1.3 1.3 5.9
27 8 4 2 36.034 72.068 1.30942 305.7 12.3 11.7 5.9
28 5 5 6 36.529 73.057 1.2941 45.4 1.8 1.7 6.0
29 6 6 4 37.021 74.042 1.27931 140.1 5.7 5.4 6.0
30 9 3 0 37.511 75.021 1.26502 93.9 3.8 3.6 6.0
31 9 4 1 39.449 78.899 1.21228 125.1 5.1 4.7 6.0
32 10 2 0 40.886 81.772 1.17679 69.0 2.8 2.6 6.1
33 9 4 3 41.363 82.725 1.16564 52.1 2.1 2.0 6.1
34 7 6 5 42.313 84.625 1.14425 68.7 2.8 2.6 6.1
35 8 7 1 43.26 86.519 1.124 28.8 1.2 1.1 6.1
36 8 6 4 43.732 87.465 1.11426 349.7 14.1 13.0 6.2
37 3 3 10 44.205 88.409 1.10478 29.1 1.2 1.1 6.2
38 10 4 2 44.677 89.354 1.09554 143.4 5.8 5.3 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)
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