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 ***
***********************
DATOLITE
7, t-datolite, f-datolite
CaBSiO(4)(OH)
Monoclinic P 2(1)/a Z = 4
P2(1)/a
29 .7 .11
Ref.Str.:
Pavlov P.V., Belov N.V. (1959)
* Kristallogr., 4, 303-314
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.62 alpha = 90.0
b = 7.6 beta = 90.0
c = 4.84 gamma = 90.0
Unit cell volume (cub. angs.) = 353.86
Molar volume ( cub.cm/mol.) = 53.29
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.339 0.108 0.99 0.0 Ca = 1.00
2 0.34 0.41 0.576 0.0 B = 1.00
3 0.086 0.262 0.471 0.0 Si = 1.00
4 0.04 0.395 0.242 0.0 O = 1.00
5 0.46 0.304 0.671 0.0 O = 1.00
6 0.21 0.327 0.676 0.0 O = 1.00
7 0.142 0.092 0.32 0.0 O = 1.00
8 0.336 0.415 0.258 0.0 OH = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.339 0.108 0.99
2 2 0.34 0.41 0.576
3 3 0.086 0.262 0.471
4 4 0.04 0.395 0.242
5 5 0.46 0.304 0.671
6 6 0.21 0.327 0.676
7 7 0.142 0.092 0.32
8 8 0.336 0.415 0.258
9 1 0.661 0.892 0.01
10 2 0.66 0.59 0.424
11 3 0.914 0.738 0.529
12 4 0.96 0.605 0.758
13 5 0.54 0.696 0.329
14 6 0.79 0.673 0.324
15 7 0.858 0.908 0.68
16 8 0.664 0.585 0.742
17 1 0.839 0.392 0.99
18 2 0.84 0.09 0.576
19 3 0.586 0.238 0.471
20 4 0.54 0.105 0.242
21 5 0.96 0.196 0.671
22 6 0.71 0.173 0.676
23 7 0.642 0.408 0.32
24 8 0.836 0.085 0.258
25 1 0.161 0.608 0.01
26 2 0.16 0.91 0.424
27 3 0.414 0.762 0.529
28 4 0.46 0.895 0.758
29 5 0.04 0.804 0.329
30 6 0.29 0.827 0.324
31 7 0.358 0.592 0.68
32 8 0.164 0.915 0.742
X-ray density (g/cm cub.) = 3.0
MU (1/cm) = 171.738 Mass attenuation coefficient (cm**2/g) = 57.21
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.928 8
2.4408 5
2.5729 6
2.4814 7
2.6697 8
2.2863 4
2.2883 4
2.7196 6
2.535 8
2 B 1.92 4
1.4809 5
1.4819 6
1.5401 8
1.4821 7
3 Si 2.148 4
1.564 4
1.6283 6
1.5791 7
1.6303 5
4 O 3.312 11
2.7118 6
3.232 6
2.5315 7
2.8526 8
3.0621 4
2.9372 4
3.2257 6
2.6816 5
3.243 5
3.0673 8
3.1368 5
5 O 3.312 10
2.4115 6
3.1947 8
2.4759 8
2.9207 8
3.243 4
2.6816 4
2.603 6
2.5644 7
3.1368 4
2.3991 7
6 O 3.312 10
3.232 4
2.7118 4
2.4115 5
2.5664 7
3.1387 8
2.4514 8
3.2257 4
2.603 5
2.4665 7
3.1784 8
7 O 3.312 9
2.5315 4
2.5664 6
3.0982 8
2.5644 5
2.9595 8
2.3991 5
2.4665 6
2.4548 8
3.1113 8
8 OH 3.36 12
2.8526 4
2.4759 5
3.1947 5
2.4514 6
3.1387 6
3.0982 7
2.9207 5
3.0673 4
2.9595 7
3.1784 6
2.4548 7
3.1113 7
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 7.421 14.843 0.084 116.92 4 13.4 67.3
2 0 0 1 9.157 18.315 0.103 76.03 2 31.6 121.0
3 2 0 0 9.215 18.43 0.104 75.06 2 8.8 9.3
4 0 1 1 10.876 21.752 0.122 53.28 4 2.0 0.7
5 2 1 0 10.925 21.849 0.123 52.78 4 5.7 5.4
6 0 2 0 11.695 23.39 0.132 45.79 2 31.0 70.5
7 1 1 -1 11.828 23.655 0.133 44.72 4 35.5 180.4
8 1 1 1 11.828 23.655 0.133 44.72 4 45.9 301.2
9 1 2 0 12.588 25.177 0.141 39.24 4 7.3 6.7
10 2 0 -1 13.048 26.097 0.147 36.38 2 11.3 7.4
11 2 0 1 13.048 26.097 0.147 36.38 2 69.2 278.1
12 2 1 -1 14.328 28.657 0.161 29.83 4 81.7 635.8
13 2 1 1 14.328 28.657 0.161 29.83 4 61.4 359.8
14 0 2 1 14.935 29.869 0.167 27.3 4 60.8 322.6
15 2 2 0 14.971 29.942 0.168 27.16 4 34.7 104.5
16 3 1 0 15.113 30.225 0.169 26.62 4 2.2 0.4
17 1 2 -1 15.656 31.313 0.175 24.67 4 75.3 446.9
18 1 2 1 15.656 31.313 0.175 24.67 4 56.5 251.6
19 2 2 -1 17.663 35.326 0.197 18.99 4 13.8 11.6
20 2 2 1 17.663 35.326 0.197 18.99 4 22.7 31.3
21 3 1 -1 17.786 35.571 0.198 18.7 4 47.0 131.9
22 3 1 1 17.786 35.571 0.198 18.7 4 63.4 240.3
23 3 2 0 18.319 36.638 0.204 17.53 4 3.9 0.8
24 1 3 0 18.326 36.652 0.204 17.51 4 13.8 10.6
25 0 0 2 18.56 37.12 0.207 17.03 2 16.5 7.4
26 4 0 0 18.68 37.36 0.208 16.79 2 61.2 100.3
27 0 1 2 19.514 39.029 0.217 15.25 4 9.7 4.6
28 4 1 0 19.63 39.259 0.218 15.05 4 46.2 102.8
29 0 3 1 20.071 40.143 0.223 14.32 4 57.0 148.8
30 1 1 -2 20.091 40.181 0.223 14.29 4 53.8 132.2
31 1 1 2 20.091 40.181 0.223 14.29 4 3.2 0.5
32 2 3 0 20.1 40.199 0.223 14.28 4 71.7 234.5
33 3 2 -1 20.628 41.257 0.229 13.47 4 73.1 229.9
34 3 2 1 20.628 41.257 0.229 13.47 4 59.6 153.1
35 1 3 -1 20.635 41.269 0.229 13.46 4 6.0 1.6
36 1 3 1 20.635 41.269 0.229 13.46 4 33.7 48.8
37 2 0 -2 20.874 41.748 0.231 13.12 2 40.2 33.9
38 2 0 2 20.874 41.748 0.231 13.12 2 11.3 2.7
39 4 0 -1 20.956 41.911 0.232 13.01 2 47.8 47.5
40 4 0 1 20.956 41.911 0.232 13.01 2 66.1 90.9
41 2 1 -2 21.743 43.486 0.24 11.97 4 5.2 1.0
42 2 1 2 21.743 43.486 0.24 11.97 4 7.8 2.4
43 4 1 -1 21.822 43.644 0.241 11.88 4 35.9 48.8
44 4 1 1 21.822 43.644 0.241 11.88 4 16.9 10.8
45 0 2 2 22.17 44.341 0.245 11.46 4 24.7 22.3
46 2 3 -1 22.254 44.508 0.246 11.36 4 22.5 18.3
47 2 3 1 22.254 44.508 0.246 11.36 4 4.4 0.7
48 4 2 0 22.274 44.548 0.246 11.34 4 13.4 6.5
49 1 2 -2 22.691 45.382 0.25 10.88 4 54.3 102.6
50 1 2 2 22.691 45.382 0.25 10.88 4 62.6 136.2
51 3 3 0 22.799 45.598 0.252 10.76 4 39.1 52.7
52 0 4 0 23.917 47.834 0.263 9.66 2 60.4 56.2
53 2 2 -2 24.201 48.402 0.266 9.4 4 11.8 4.2
54 2 2 2 24.201 48.402 0.266 9.4 4 25.3 19.3
55 4 2 -1 24.274 48.547 0.267 9.34 4 31.7 30.1
56 4 2 1 24.274 48.547 0.267 9.34 4 2.7 0.2
57 3 1 -2 24.296 48.591 0.267 9.32 4 59.6 105.9
58 3 1 2 24.296 48.591 0.267 9.32 4 69.8 145.1
59 5 1 0 24.392 48.785 0.268 9.23 4 16.7 8.3
60 1 4 0 24.409 48.817 0.268 9.22 4 34.0 34.1
61 3 3 -1 24.765 49.531 0.272 8.92 4 5.6 0.9
62 3 3 1 24.765 49.531 0.272 8.92 4 21.0 12.6
63 0 4 1 25.819 51.638 0.283 8.11 4 67.7 118.8
64 2 4 0 25.842 51.684 0.283 8.1 4 40.0 41.4
65 0 3 2 26.116 52.232 0.286 7.9 4 9.5 2.3
66 4 3 0 26.208 52.415 0.287 7.84 4 43.3 46.9
67 5 1 -1 26.269 52.538 0.287 7.8 4 19.8 9.8
68 5 1 1 26.269 52.538 0.287 7.8 4 7.6 1.4
69 1 4 -1 26.285 52.569 0.287 7.79 4 13.9 4.8
70 1 4 1 26.285 52.569 0.287 7.79 4 22.4 12.5
71 3 2 -2 26.573 53.145 0.29 7.6 4 8.1 1.6
72 3 2 2 26.573 53.145 0.29 7.6 4 18.4 8.2
73 1 3 -2 26.578 53.155 0.29 7.59 4 37.1 33.5
74 1 3 2 26.578 53.155 0.29 7.59 4 2.1 0.1
75 5 2 0 26.663 53.326 0.291 7.54 4 72.3 125.8
76 4 0 -2 26.843 53.686 0.293 7.42 2 79.0 74.0
77 4 0 2 26.843 53.686 0.293 7.42 2 23.2 6.4
78 4 1 -2 27.567 55.133 0.3 6.99 4 25.9 14.9
79 4 1 2 27.567 55.133 0.3 6.99 4 80.9 145.9
80 2 4 -1 27.648 55.296 0.301 6.94 4 7.8 1.3
81 2 4 1 27.648 55.296 0.301 6.94 4 1.1 0.0
82 2 3 -2 27.931 55.863 0.304 6.78 4 79.1 135.5
83 2 3 2 27.931 55.863 0.304 6.78 4 69.2 103.7
84 4 3 -1 27.997 55.994 0.305 6.75 4 55.9 67.3
85 4 3 1 27.997 55.994 0.305 6.75 4 51.7 57.6
86 3 4 0 28.114 56.229 0.306 6.68 4 10.5 2.3
87 5 2 -1 28.433 56.866 0.309 6.51 4 43.6 39.5
88 5 2 1 28.433 56.866 0.309 6.51 4 29.2 17.7
89 0 0 3 28.519 57.037 0.31 6.47 2 64.3 42.7
90 6 0 0 28.713 57.426 0.312 6.37 2 46.9 22.3
91 0 1 3 29.215 58.43 0.317 6.13 4 8.3 1.3
92 6 1 0 29.406 58.812 0.319 6.04 4 6.5 0.8
93 1 1 -3 29.644 59.288 0.321 5.93 4 5.9 0.6
94 1 1 3 29.644 59.288 0.321 5.93 4 13.0 3.2
95 4 2 -2 29.667 59.334 0.321 5.92 4 48.7 44.9
96 4 2 2 29.667 59.334 0.321 5.92 4 5.1 0.5
97 3 4 -1 29.827 59.654 0.323 5.85 4 1.8 0.1
98 3 4 1 29.827 59.654 0.323 5.85 4 17.3 5.6
99 3 3 -2 30.097 60.194 0.326 5.73 4 17.5 5.6
100 3 3 2 30.097 60.194 0.326 5.73 4 12.7 3.0
101 5 3 0 30.181 60.361 0.326 5.7 4 12.7 2.9
102 2 0 -3 30.238 60.475 0.327 5.67 2 6.0 0.3
103 2 0 3 30.238 60.475 0.327 5.67 2 71.0 45.7
104 6 0 -1 30.404 60.809 0.329 5.6 2 69.0 42.6
105 6 0 1 30.404 60.809 0.329 5.6 2 62.3 34.7
106 1 5 0 30.867 61.734 0.333 5.42 4 19.5 6.6
107 2 1 -3 30.91 61.819 0.333 5.4 4 50.5 44.0
108 2 1 3 30.91 61.819 0.333 5.4 4 36.6 23.1
109 0 4 2 31.026 62.053 0.335 5.36 4 14.1 3.4
110 6 1 -1 31.074 62.148 0.335 5.34 4 9.2 1.4
111 6 1 1 31.074 62.148 0.335 5.34 4 15.4 4.0
112 4 4 0 31.109 62.217 0.335 5.33 4 16.6 4.7
113 0 2 3 31.245 62.489 0.337 5.27 4 22.9 8.8
114 5 1 -2 31.427 62.854 0.338 5.21 4 5.3 0.5
115 5 1 2 31.427 62.854 0.338 5.21 4 16.0 4.3
116 6 2 0 31.429 62.857 0.338 5.21 4 54.7 49.8
117 1 4 -2 31.441 62.881 0.339 5.2 4 29.2 14.2
118 1 4 2 31.441 62.881 0.339 5.2 4 0.1 0.0
119 1 2 -3 31.657 63.315 0.341 5.13 4 30.7 15.5
120 1 2 3 31.657 63.315 0.341 5.13 4 38.3 24.1
121 5 3 -1 31.824 63.649 0.342 5.07 4 1.6 0.0
122 5 3 1 31.824 63.649 0.342 5.07 4 16.4 4.3
123 0 5 1 32.084 64.169 0.345 4.98 4 23.8 9.0
124 2 5 0 32.104 64.209 0.345 4.97 4 26.5 11.1
125 1 5 -1 32.491 64.982 0.349 4.84 4 49.4 37.7
126 1 5 1 32.491 64.982 0.349 4.84 4 20.6 6.6
127 2 4 -2 32.666 65.332 0.35 4.79 4 25.8 10.2
128 2 4 2 32.666 65.332 0.35 4.79 4 41.6 26.5
129 4 4 -1 32.726 65.451 0.351 4.77 4 28.3 12.2
130 4 4 1 32.726 65.451 0.351 4.77 4 41.4 26.1
131 2 2 -3 32.878 65.756 0.352 4.72 4 3.4 0.2
132 2 2 3 32.878 65.756 0.352 4.72 4 11.5 2.0
133 3 1 -3 32.956 65.912 0.353 4.7 4 37.2 20.7
134 3 1 3 32.956 65.912 0.353 4.7 4 24.8 9.2
135 4 3 -2 32.982 65.964 0.353 4.69 4 13.7 2.8
136 4 3 2 32.982 65.964 0.353 4.69 4 13.0 2.5
137 6 2 -1 33.037 66.074 0.354 4.67 4 28.2 11.9
138 6 2 1 33.037 66.074 0.354 4.67 4 23.6 8.3
139 5 2 -2 33.379 66.757 0.357 4.57 4 18.6 5.1
140 5 2 2 33.379 66.757 0.357 4.57 4 24.7 8.9
141 2 5 -1 33.696 67.391 0.36 4.48 4 3.7 0.2
142 2 5 1 33.696 67.391 0.36 4.48 4 22.9 7.5
143 3 5 0 34.112 68.224 0.364 4.37 4 15.6 3.4
144 0 3 3 34.475 68.95 0.367 4.27 4 59.5 48.3
145 6 3 0 34.65 69.299 0.369 4.23 4 21.2 6.1
146 3 4 -2 34.657 69.314 0.369 4.23 4 26.6 9.5
147 3 4 2 34.657 69.314 0.369 4.23 4 1.0 0.0
148 7 1 0 34.721 69.443 0.37 4.21 4 8.4 1.0
149 5 4 0 34.734 69.469 0.37 4.21 4 3.3 0.2
150 3 2 -3 34.863 69.726 0.371 4.18 4 6.9 0.6
151 3 2 3 34.863 69.726 0.371 4.18 4 41.0 22.5
152 1 3 -3 34.867 69.735 0.371 4.18 4 0.4 0.0
153 1 3 3 34.867 69.735 0.371 4.18 4 10.3 1.4
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 0 7.421 14.843 5.96352 67.3 6.8 6.8 5.6
2 0 0 1 9.157 18.315 4.84 121.0 12.2 12.3 5.6
3 0 2 0 11.695 23.39 3.8 70.5 7.1 7.1 5.6
4 1 1 1 11.828 23.655 3.75804 481.6 48.4 48.6 5.6
5 2 0 1 13.048 26.097 3.41174 285.5 28.7 28.7 5.6
6 2 1 -1 14.328 28.657 3.1125 995.5 100.0 100.0 5.6
7 0 2 1 14.935 29.869 2.98887 322.6 32.4 32.4 5.6
8 2 2 0 14.971 29.942 2.98176 104.5 10.5 10.5 5.6
9 1 2 -1 15.656 31.313 2.85428 698.5 70.2 70.0 5.6
10 2 2 1 17.663 35.326 2.53867 42.9 4.3 4.3 5.7
11 3 1 1 17.786 35.571 2.52175 372.1 37.4 37.2 5.7
12 1 3 0 18.326 36.652 2.44981 10.6 1.1 1.1 5.7
13 4 0 0 18.68 37.36 2.405 100.3 10.1 10.0 5.7
14 4 1 0 19.63 39.259 2.29293 102.8 10.3 10.2 5.7
15 2 3 0 20.1 40.199 2.24146 516.0 51.8 51.3 5.7
16 3 2 -1 20.628 41.257 2.18639 433.4 43.5 43.0 5.7
17 2 0 -2 20.874 41.748 2.16181 36.6 3.7 3.6 5.7
18 4 0 1 20.956 41.911 2.15376 138.4 13.9 13.7 5.7
19 4 1 -1 21.822 43.644 2.07216 59.6 6.0 5.9 5.7
20 0 2 2 22.17 44.341 2.04122 22.3 2.2 2.2 5.7
21 2 3 -1 22.254 44.508 2.03393 25.5 2.6 2.5 5.7
22 1 2 2 22.691 45.382 1.99676 238.8 24.0 23.6 5.7
23 3 3 0 22.799 45.598 1.98784 52.7 5.3 5.2 5.7
24 0 4 0 23.917 47.834 1.9 56.2 5.6 5.5 5.7
25 2 2 2 24.201 48.402 1.87902 23.5 2.4 2.3 5.7
26 3 1 2 24.296 48.591 1.87213 281.2 28.2 27.7 5.7
27 1 4 0 24.409 48.817 1.86399 42.3 4.3 4.2 5.7
28 3 3 1 24.765 49.531 1.83879 12.6 1.3 1.2 5.7
29 0 4 1 25.819 51.638 1.76861 160.1 16.1 15.7 5.8
30 4 3 0 26.208 52.415 1.7442 46.9 4.7 4.6 5.8
31 1 4 1 26.285 52.569 1.73945 28.5 2.9 2.8 5.8
32 1 3 -2 26.578 53.155 1.72164 43.4 4.4 4.3 5.8
33 5 2 0 26.663 53.326 1.71652 125.8 12.6 12.3 5.8
34 4 0 -2 26.843 53.686 1.70587 80.4 8.1 7.9 5.8
35 4 1 2 27.567 55.133 1.66446 160.9 16.2 15.7 5.8
36 2 3 -2 27.931 55.863 1.64445 239.2 24.0 23.3 5.8
37 4 3 -1 27.997 55.994 1.6409 124.9 12.5 12.2 5.8
38 5 2 -1 28.433 56.866 1.61779 57.3 5.8 5.6 5.8
39 0 0 3 28.519 57.037 1.61333 42.7 4.3 4.2 5.8
40 6 0 0 28.713 57.426 1.60333 22.3 2.2 2.2 5.8
41 4 2 -2 29.667 59.334 1.55625 48.6 4.9 4.7 5.8
42 2 0 3 30.238 60.475 1.52959 45.7 4.6 4.4 5.8
43 6 0 -1 30.404 60.809 1.522 77.3 7.8 7.5 5.8
44 2 1 -3 30.91 61.819 1.49952 67.1 6.7 6.5 5.8
45 1 4 -2 31.441 62.881 1.47672 68.3 6.9 6.6 5.9
46 1 2 3 31.657 63.315 1.46765 39.5 4.0 3.8 5.9
47 2 5 0 32.104 64.209 1.44935 20.2 2.0 1.9 5.9
48 1 5 -1 32.491 64.982 1.43397 44.3 4.5 4.3 5.9
49 2 4 2 32.666 65.332 1.42714 36.7 3.7 3.5 5.9
50 4 4 1 32.726 65.451 1.42482 38.3 3.8 3.7 5.9
51 3 1 -3 32.956 65.912 1.41597 35.3 3.5 3.4 5.9
52 6 2 -1 33.037 66.074 1.41288 20.2 2.0 1.9 5.9
53 5 2 2 33.379 66.757 1.40008 14.0 1.4 1.3 5.9
54 0 3 3 34.475 68.95 1.36081 48.3 4.8 4.6 5.9
55 3 4 -2 34.657 69.314 1.35456 15.6 1.6 1.5 5.9
56 3 2 3 34.863 69.726 1.34755 23.9 2.4 2.3 5.9
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)
|