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 ***
***********************
KHANNESHITE
1, f-burbankite
(Na,Ca)(3)(Ba,Sr,Ca,Ce,La)(3)[CO(3)](5)
Hexagonal P 6(3)mc Z = 2
R =0.0326 NR =311
8 .4 .1902
Ref.Str.:
Yu.V. Belovitskaya, I.V. Pekov, E.R. Gobechiya, Yu. K. Kabalov,
J. Schneider (2002) * Kristallogr., 47, 46-49
Reserv:
from Khibini, Russia. R = R(wp).
Ba=0.63 (pos.2) is Ba(0.33)+Ce(0.15)+La(0.15). N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.579 alpha = 90.0
b = 10.579 beta = 90.0
c = 6.5446 gamma = 120.0
Unit cell volume (cub. angs.) = 634.31
Molar volume ( cub.cm/mol.) = 191.03
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5246 0.4754 0.308 1.1 Na = 0.92, Ca = 0.08
2 0.8403 0.1597 0.0 0.85 Ba = 0.63, Sr = 0.21, Ca = 0.15
3 0.799 0.201 0.541 1.4 C = 1.00
4 0.0 0.0 0.838 1.0 C = 1.00
5 0.3333 0.6667 0.5 3.0 C = 1.00
6 0.379 0.085 0.629 1.6 O = 1.00
7 0.928 0.072 0.344 3.7 O = 1.00
8 0.405 0.595 0.486 1.9 O = 1.00
9 0.774 0.226 0.359 2.4 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5246 0.4754 0.308
2 2 0.8403 0.1597 0.0
3 3 0.799 0.201 0.541
4 4 0.0 0.0 0.838
5 5 0.3333 0.6667 0.5
6 6 0.379 0.085 0.629
7 7 0.928 0.072 0.344
8 8 0.405 0.595 0.486
9 9 0.774 0.226 0.359
10 1 0.5246 0.0492 0.308
11 1 0.9508 0.4754 0.308
12 2 0.8403 0.6806 0.0
13 2 0.3194 0.1597 0.0
14 3 0.799 0.598 0.541
15 3 0.402 0.201 0.541
16 6 0.915 0.294 0.629
17 6 0.706 0.621 0.629
18 7 0.928 0.856 0.344
19 7 0.144 0.072 0.344
20 8 0.405 0.81 0.486
21 8 0.19 0.595 0.486
22 9 0.774 0.548 0.359
23 9 0.452 0.226 0.359
24 1 0.4754 0.5246 0.808
25 2 0.1597 0.8403 0.5
26 3 0.201 0.799 0.041
27 4 0.0 0.0 0.338
28 5 0.6667 0.3333 0.0
29 6 0.621 0.915 0.129
30 7 0.072 0.928 0.844
31 8 0.595 0.405 0.986
32 9 0.226 0.774 0.859
33 1 0.4754 0.9508 0.808
34 1 0.0492 0.5246 0.808
35 2 0.1597 0.3194 0.5
36 2 0.6806 0.8403 0.5
37 3 0.201 0.402 0.041
38 3 0.598 0.799 0.041
39 6 0.085 0.706 0.129
40 6 0.294 0.379 0.129
41 7 0.072 0.144 0.844
42 7 0.856 0.928 0.844
43 8 0.595 0.19 0.986
44 8 0.81 0.405 0.986
45 9 0.226 0.452 0.859
46 9 0.548 0.774 0.859
47 6 0.379 0.294 0.629
48 6 0.915 0.621 0.629
49 6 0.706 0.085 0.629
50 6 0.621 0.706 0.129
51 6 0.085 0.379 0.129
52 6 0.294 0.915 0.129
X-ray density (g/cm cub.) = 3.69
MU (1/cm) = 533.792 Mass attenuation coefficient (cm**2/g) = 144.471
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,Ca 2.88 8
2.4819 8
2.741 6
2.3741 9
2.3741 9
2.4708 8
2.4241 6
2.7409 6
2.424 6
2 Ba ,Sr ,Ca 3.288 10
2.766 7
2.645 9
2.7231 6
2.6059 6
2.7359 7
2.7359 7
2.7708 8
2.7708 8
2.7231 6
2.6058 6
3 C 1.872 3
1.2762 9
1.2642 6
1.2641 6
4 C 1.872 3
1.3199 7
1.32 7
1.32 7
5 C 1.872 3
1.317 8
1.316 8
1.316 8
6 O 3.264 7
3.0555 7
3.1962 8
2.189 9
3.1452 7
3.2226 9
3.062 8
2.211 6
7 O 3.264 7
2.8235 9
3.0555 6
2.2852 7
2.2852 7
3.1452 6
3.0555 6
3.1451 6
8 O 3.264 8
3.1962 6
2.2744 8
2.2744 8
3.062 6
2.9948 9
2.9948 9
3.1961 6
3.062 6
9 O 3.264 7
2.8235 7
2.189 6
3.2226 6
2.9948 8
2.9948 8
2.189 6
3.2226 6
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 0 0 4.823 9.646 0.055 279.95 6 40.2 673.1
2 1 0 1 8.317 16.633 0.094 92.65 12 54.1 808.8
3 1 1 0 8.373 16.747 0.095 91.37 6 74.8 761.4
4 2 0 0 9.68 19.361 0.109 67.81 6 82.2 683.9
5 2 0 1 11.844 23.688 0.133 44.59 12 121.1 1951.2
6 2 1 0 12.853 25.705 0.144 37.56 12 46.1 237.8
7 0 0 2 13.615 27.23 0.153 33.25 2 223.4 824.7
8 1 0 2 14.475 28.95 0.162 29.19 12 32.6 92.5
9 2 1 1 14.576 29.152 0.163 28.76 24 91.6 1438.5
10 3 0 0 14.609 29.219 0.164 28.62 6 87.8 328.8
11 1 1 2 16.069 32.138 0.18 23.32 12 66.2 304.9
12 3 0 1 16.161 32.322 0.181 23.04 12 80.5 445.0
13 2 0 2 16.815 33.63 0.188 21.14 12 163.9 1692.6
14 2 2 0 16.933 33.865 0.189 20.82 6 238.3 1763.8
15 3 1 0 17.646 35.293 0.197 19.03 12 33.6 64.1
16 2 1 2 18.897 37.794 0.21 16.37 24 19.1 35.6
17 3 1 1 18.977 37.954 0.211 16.22 24 61.6 367.0
18 4 0 0 19.652 39.304 0.218 15.01 6 90.6 183.6
19 3 0 2 20.182 40.364 0.224 14.15 12 75.6 241.0
20 4 0 1 20.873 41.747 0.231 13.12 12 207.1 1677.9
21 1 0 3 21.282 42.565 0.236 12.57 12 102.7 394.9
22 3 2 0 21.499 42.997 0.238 12.28 12 27.0 26.8
23 2 2 2 21.992 43.985 0.243 11.67 12 169.1 995.2
24 3 1 2 22.569 45.139 0.249 11.01 24 54.7 196.9
25 3 2 1 22.639 45.277 0.25 10.93 24 57.6 216.7
26 4 1 0 22.661 45.323 0.25 10.91 12 77.1 193.3
27 2 0 3 23.022 46.044 0.254 10.53 12 169.7 904.6
28 4 1 1 23.757 47.514 0.262 9.8 24 31.1 56.4
29 4 0 2 24.236 48.473 0.266 9.37 12 133.2 495.8
30 2 1 3 24.665 49.331 0.271 9.0 24 48.7 127.5
31 5 0 0 24.859 49.717 0.273 8.84 6 10.4 1.4
32 3 0 3 25.717 51.434 0.282 8.19 12 59.4 86.2
33 3 2 2 25.821 51.643 0.283 8.11 24 68.7 228.4
34 5 0 1 25.884 51.768 0.283 8.07 12 123.3 365.6
35 3 3 0 25.905 51.809 0.284 8.05 6 12.7 1.9
36 4 2 0 26.416 52.833 0.289 7.7 12 38.0 33.1
37 4 1 2 26.84 53.68 0.293 7.43 24 55.9 138.5
38 4 2 1 27.4 54.799 0.299 7.09 24 142.1 854.0
39 3 1 3 27.734 55.468 0.302 6.89 24 48.7 97.4
40 5 1 0 27.912 55.824 0.304 6.79 12 10.6 2.3
41 0 0 4 28.085 56.171 0.306 6.7 2 142.7 67.8
42 1 0 4 28.57 57.141 0.31 6.44 12 17.9 6.2
43 5 0 2 28.803 57.606 0.313 6.33 12 30.2 17.2
44 5 1 1 28.861 57.722 0.313 6.3 24 54.4 111.1
45 4 0 3 29.184 58.369 0.317 6.14 12 118.7 258.3
46 1 1 4 29.525 59.049 0.32 5.98 12 37.4 24.9
47 3 3 2 29.752 59.505 0.322 5.88 12 56.4 55.7
48 2 0 4 29.994 59.989 0.325 5.78 12 84.5 123.1
49 4 2 2 30.22 60.441 0.327 5.68 24 85.5 247.5
50 6 0 0 30.295 60.591 0.327 5.65 6 133.0 149.0
51 3 2 3 30.591 61.181 0.33 5.53 24 39.2 50.7
52 4 3 0 30.758 61.516 0.332 5.46 12 33.4 18.1
53 6 0 1 31.199 62.397 0.336 5.29 12 28.2 12.6
54 2 1 4 31.379 62.758 0.338 5.23 24 11.2 3.9
55 4 1 3 31.507 63.015 0.339 5.18 24 19.0 11.2
56 5 1 2 31.599 63.198 0.34 5.15 24 17.7 9.6
57 4 3 1 31.654 63.307 0.341 5.13 24 69.6 148.0
58 5 2 0 31.672 63.344 0.341 5.12 12 60.5 55.9
59 3 0 4 32.283 64.566 0.347 4.91 12 68.7 69.1
60 5 2 1 32.553 65.107 0.349 4.82 24 52.6 79.7
61 5 0 3 33.298 66.596 0.356 4.6 12 29.2 11.7
62 6 1 0 33.458 66.916 0.358 4.55 12 62.7 53.4
63 2 2 4 33.614 67.228 0.359 4.51 12 163.1 357.3
64 6 0 2 33.826 67.652 0.361 4.45 12 131.4 229.1
65 3 1 4 34.052 68.104 0.363 4.38 24 45.5 54.1
66 4 3 2 34.263 68.526 0.365 4.33 24 9.1 2.1
67 6 1 1 34.315 68.631 0.366 4.32 24 22.0 12.4
68 4 2 3 34.609 69.219 0.369 4.24 24 112.7 321.4
69 5 2 2 35.128 70.256 0.374 4.11 24 43.3 46.0
70 4 0 4 35.35 70.7 0.376 4.06 12 77.7 73.2
71 4 4 0 35.626 71.253 0.378 4.0 6 172.2 176.8
72 5 1 3 35.898 71.797 0.381 3.94 24 34.4 27.8
73 5 3 0 36.053 72.106 0.382 3.91 12 28.3 9.4
74 7 0 0 36.053 72.106 0.382 3.91 6 46.3 12.5
75 1 0 5 36.474 72.948 0.386 3.82 12 49.3 27.7
76 3 2 4 36.628 73.256 0.387 3.79 24 55.1 68.7
77 6 1 2 36.832 73.665 0.389 3.75 24 49.2 54.2
78 5 3 1 36.883 73.767 0.39 3.74 24 44.5 44.2
79 7 0 1 36.883 73.767 0.39 3.74 12 12.8 1.8
80 6 2 0 37.321 74.642 0.394 3.66 12 54.6 32.5
81 4 1 4 37.47 74.94 0.395 3.63 24 48.4 50.8
82 2 0 5 37.737 75.474 0.397 3.59 12 121.2 157.1
83 6 0 3 38.007 76.013 0.4 3.54 12 16.8 3.0
84 6 2 1 38.141 76.282 0.401 3.52 24 101.7 217.3
85 4 3 3 38.423 76.846 0.403 3.48 24 60.3 75.4
86 4 4 2 38.922 77.844 0.408 3.4 12 127.7 165.3
87 2 1 5 38.985 77.971 0.408 3.39 24 56.1 63.6
88 5 0 4 39.136 78.271 0.41 3.37 12 12.8 1.7
89 5 2 3 39.252 78.505 0.411 3.35 24 85.1 144.7
90 5 3 2 39.336 78.671 0.411 3.34 24 23.1 10.7
91 7 0 2 39.336 78.671 0.411 3.34 12 81.1 65.5
92 7 1 0 39.402 78.805 0.412 3.33 12 12.1 1.4
93 3 0 5 39.811 79.623 0.416 3.28 12 9.6 0.9
94 3 3 4 39.961 79.921 0.417 3.26 12 44.8 19.5
95 7 1 1 40.209 80.419 0.419 3.23 24 32.3 20.1
96 4 2 4 40.371 80.743 0.42 3.21 24 71.3 97.2
97 6 2 2 40.57 81.14 0.422 3.19 24 65.2 80.8
98 6 1 3 40.897 81.794 0.425 3.15 24 28.4 15.1
99 5 4 0 41.045 82.091 0.426 3.13 12 82.3 63.2
100 3 1 5 41.451 82.901 0.43 3.09 24 38.2 26.9
101 5 1 4 41.599 83.197 0.431 3.08 24 6.0 0.7
102 5 4 1 41.845 83.69 0.433 3.05 24 21.4 8.4
103 6 3 0 41.862 83.723 0.433 3.05 12 42.5 16.4
104 8 0 0 42.269 84.538 0.437 3.01 6 65.7 19.4
105 7 1 2 42.61 85.22 0.439 2.99 24 36.7 24.0
106 6 3 1 42.659 85.318 0.44 2.98 24 26.7 12.7
107 4 0 5 42.672 85.344 0.44 2.98 12 105.0 98.0
108 8 0 1 43.065 86.13 0.443 2.95 12 121.6 130.0
109 5 3 3 43.34 86.68 0.446 2.93 24 34.7 21.1
110 7 0 3 43.34 86.68 0.446 2.93 12 33.8 10.0
111 7 2 0 43.487 86.975 0.447 2.92 12 29.7 7.7
112 6 0 4 43.631 87.262 0.448 2.91 12 130.1 146.8
113 3 2 5 43.889 87.779 0.45 2.89 24 22.3 8.6
114 4 3 4 44.037 88.073 0.451 2.88 24 5.3 0.5
115 5 4 2 44.233 88.465 0.453 2.87 24 59.1 59.7
116 7 2 1 44.282 88.563 0.453 2.87 24 77.8 103.5
117 6 2 3 44.556 89.112 0.455 2.85 24 100.2 170.8
118 4 1 5 44.7 89.4 0.457 2.84 24 6.0 0.6
119 5 2 4 44.847 89.693 0.458 2.84 24 50.8 43.7
120 0 0 6 44.925 89.85 0.458 2.83 2 170.7 41.0
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 0 0 4.823 9.646 9.16168 673.1 34.5 34.8 5.6
2 1 0 1 8.317 16.633 5.32541 808.8 41.5 41.7 5.6
3 1 1 0 8.373 16.747 5.2895 761.4 39.0 39.2 5.6
4 2 0 0 9.68 19.361 4.58084 683.9 35.1 35.2 5.6
5 2 0 1 11.844 23.688 3.75287 1951.2 100.0 100.0 5.6
6 2 1 0 12.853 25.705 3.46279 237.8 12.2 12.2 5.6
7 0 0 2 13.615 27.23 3.2723 824.7 42.3 42.2 5.6
8 1 0 2 14.475 28.95 3.08163 92.5 4.7 4.7 5.6
9 2 1 1 14.576 29.152 3.06076 1438.5 73.7 73.4 5.6
10 3 0 0 14.609 29.219 3.05389 328.8 16.8 16.8 5.6
11 1 1 2 16.069 32.138 2.78283 304.9 15.6 15.5 5.6
12 3 0 1 16.161 32.322 2.76743 445.0 22.8 22.7 5.6
13 2 0 2 16.815 33.63 2.66271 1692.6 86.7 86.1 5.7
14 2 2 0 16.933 33.865 2.64475 1763.8 90.4 89.7 5.7
15 3 1 0 17.646 35.293 2.54099 64.1 3.3 3.3 5.7
16 2 1 2 18.897 37.794 2.37836 35.6 1.8 1.8 5.7
17 3 1 1 18.977 37.954 2.36872 367.0 18.8 18.6 5.7
18 4 0 0 19.652 39.304 2.29042 183.6 9.4 9.3 5.7
19 3 0 2 20.182 40.364 2.23265 241.0 12.4 12.2 5.7
20 4 0 1 20.873 41.747 2.16185 1677.9 86.0 84.6 5.7
21 1 0 3 21.282 42.565 2.1222 394.9 20.2 19.9 5.7
22 3 2 0 21.499 42.997 2.10183 26.8 1.4 1.4 5.7
23 2 2 2 21.992 43.985 2.05693 995.2 51.0 50.1 5.7
24 3 1 2 22.569 45.139 2.00697 196.9 10.1 9.9 5.7
25 3 2 1 22.639 45.277 2.00117 410.0 21.0 20.6 5.7
26 2 0 3 23.022 46.044 1.96959 904.6 46.4 45.4 5.7
27 4 1 1 23.757 47.514 1.91202 56.4 2.9 2.8 5.7
28 4 0 2 24.236 48.473 1.87644 495.8 25.4 24.8 5.7
29 2 1 3 24.665 49.331 1.84578 127.5 6.5 6.4 5.7
30 3 0 3 25.717 51.434 1.77514 86.2 4.4 4.3 5.8
31 3 2 2 25.821 51.643 1.76846 228.4 11.7 11.4 5.8
32 5 0 1 25.884 51.768 1.76449 367.5 18.8 18.3 5.8
33 4 2 0 26.416 52.833 1.7314 33.1 1.7 1.6 5.8
34 4 1 2 26.84 53.68 1.70603 138.5 7.1 6.9 5.8
35 4 2 1 27.4 54.799 1.67381 854.0 43.8 42.4 5.8
36 3 1 3 27.734 55.468 1.6552 97.4 5.0 4.8 5.8
37 0 0 4 28.085 56.171 1.63615 67.8 3.5 3.4 5.8
38 5 1 1 28.861 57.722 1.59582 111.1 5.7 5.5 5.8
39 4 0 3 29.184 58.369 1.57967 258.3 13.2 12.8 5.8
40 1 1 4 29.525 59.049 1.56308 24.9 1.3 1.2 5.8
41 3 3 2 29.752 59.505 1.55219 55.7 2.9 2.7 5.8
42 2 0 4 29.994 59.989 1.54082 123.1 6.3 6.1 5.8
43 4 2 2 30.22 60.441 1.53038 247.5 12.7 12.2 5.8
44 6 0 0 30.295 60.591 1.52695 149.0 7.6 7.3 5.8
45 3 2 3 30.591 61.181 1.51361 50.7 2.6 2.5 5.8
46 4 3 1 31.654 63.307 1.4678 203.9 10.4 10.0 5.9
47 3 0 4 32.283 64.566 1.44221 69.1 3.5 3.4 5.9
48 5 2 1 32.553 65.107 1.43152 79.7 4.1 3.9 5.9
49 6 1 0 33.458 66.916 1.39714 53.4 2.7 2.6 5.9
50 2 2 4 33.614 67.228 1.39141 357.3 18.3 17.4 5.9
51 6 0 2 33.826 67.652 1.38371 229.1 11.7 11.2 5.9
52 3 1 4 34.052 68.104 1.37564 54.1 2.8 2.6 5.9
53 4 2 3 34.609 69.219 1.35618 321.4 16.5 15.6 5.9
54 5 2 2 35.128 70.256 1.33867 46.0 2.4 2.2 5.9
55 4 0 4 35.35 70.7 1.33135 73.2 3.8 3.5 5.9
56 4 4 0 35.626 71.253 1.32238 176.8 9.1 8.6 5.9
57 5 1 3 35.898 71.797 1.31369 27.8 1.4 1.3 5.9
58 7 0 0 36.053 72.106 1.30881 21.8 1.1 1.1 5.9
59 1 0 5 36.474 72.948 1.29576 27.7 1.4 1.3 6.0
60 3 2 4 36.628 73.256 1.29108 68.7 3.5 3.3 6.0
61 6 1 2 36.832 73.665 1.28493 54.2 2.8 2.6 6.0
62 5 3 1 36.883 73.767 1.2834 46.0 2.4 2.2 6.0
63 6 2 0 37.321 74.642 1.2705 32.5 1.7 1.6 6.0
64 4 1 4 37.47 74.94 1.26618 50.8 2.6 2.4 6.0
65 2 0 5 37.737 75.474 1.25855 157.1 8.1 7.5 6.0
66 6 2 1 38.141 76.282 1.24721 217.3 11.1 10.4 6.0
67 4 3 3 38.423 76.846 1.23946 75.4 3.9 3.6 6.0
68 4 4 2 38.922 77.844 1.22605 165.3 8.5 7.9 6.0
69 2 1 5 38.985 77.971 1.22437 63.6 3.3 3.0 6.0
70 5 2 3 39.252 78.505 1.21738 144.7 7.4 6.9 6.0
71 7 0 2 39.336 78.671 1.21522 76.2 3.9 3.6 6.0
72 3 3 4 39.961 79.921 1.19932 19.5 1.0 0.9 6.0
73 7 1 1 40.209 80.419 1.19316 20.1 1.0 1.0 6.0
74 4 2 4 40.371 80.743 1.18918 97.2 5.0 4.6 6.1
75 6 2 2 40.57 81.14 1.18436 80.8 4.1 3.8 6.1
76 5 4 0 41.045 82.091 1.17303 63.2 3.2 3.0 6.1
77 3 1 5 41.451 82.901 1.16361 26.9 1.4 1.3 6.1
78 6 3 0 41.862 83.723 1.15426 24.8 1.3 1.2 6.1
79 7 1 2 42.61 85.22 1.13778 24.0 1.2 1.1 6.1
80 4 0 5 42.672 85.344 1.13644 110.6 5.7 5.2 6.1
81 8 0 1 43.065 86.13 1.12807 130.0 6.7 6.1 6.1
82 5 3 3 43.34 86.68 1.12232 31.1 1.6 1.5 6.1
83 6 0 4 43.631 87.262 1.11633 146.8 7.5 6.9 6.2
84 5 4 2 44.233 88.465 1.10423 59.7 3.1 2.8 6.2
85 7 2 1 44.282 88.563 1.10326 103.5 5.3 4.8 6.2
86 6 2 3 44.556 89.112 1.09788 170.8 8.8 7.9 6.2
87 5 2 4 44.847 89.693 1.09227 43.7 2.2 2.0 6.2
88 0 0 6 44.925 89.85 1.09077 41.0 2.1 1.9 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)
|