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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UNGURSAITE
1
[Ca(0.94)Na(0.06)][Ta(3.86)Nb(0.13)]O(10.97)
Hexagonal P 6(3)22 Z = 2
R =0.032 NR =642
8 .7 .1992
Ref.Str.:
Yamnova N.A., Pusharovsky D.Jr., Voloshin A.V. (1988)
* Kristallogr., 33, 4, 845-847
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.245 alpha = 90.0
b = 6.245 beta = 90.0
c = 12.323 gamma = 120.0
Unit cell volume (cub. angs.) = 416.21
Molar volume ( cub.cm/mol.) = 125.35
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.359 0.0 0.0 0.19 Ta = 1.00
2 0.3333 0.6667 0.25 0.22 Ta = 0.86, Nb = 0.13
3 0.3333 0.6667 0.75 0.35 Ca = 0.94, Na = 0.06
4 0.375 0.943 0.1554 0.4 O = 1.00
5 0.757 0.0 0.0 0.1 O = 1.00
6 0.3333 0.6667 0.9663 0.1 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.359 0.0 0.0
2 2 0.3333 0.6667 0.25
3 3 0.3333 0.6667 0.75
4 4 0.375 0.943 0.1554
5 5 0.757 0.0 0.0
6 6 0.3333 0.6667 0.9663
7 1 0.0 0.359 0.0
8 1 0.641 0.641 0.0
9 4 0.057 0.432 0.1554
10 4 0.568 0.625 0.1554
11 5 0.0 0.757 0.0
12 5 0.243 0.243 0.0
13 1 0.641 0.0 0.5
14 2 0.6667 0.3333 0.75
15 3 0.6667 0.3333 0.25
16 4 0.625 0.057 0.6554
17 5 0.243 0.0 0.5
18 6 0.6667 0.3333 0.4663
19 1 0.0 0.641 0.5
20 1 0.359 0.359 0.5
21 4 0.943 0.568 0.6554
22 4 0.432 0.375 0.6554
23 5 0.0 0.243 0.5
24 5 0.757 0.757 0.5
25 4 0.568 0.943 0.3446
26 6 0.3333 0.6667 0.5337
27 4 0.375 0.432 0.3446
28 4 0.057 0.625 0.3446
29 4 0.432 0.057 0.8446
30 6 0.6667 0.3333 0.0337
31 4 0.625 0.568 0.8446
32 4 0.943 0.375 0.8446
X-ray density (g/cm cub.) = 7.38
MU (1/cm) = 1004.759 Mass attenuation coefficient (cm**2/g) = 136.089
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ta 2.424 6
1.9595 4
2.0489 6
1.9815 5
1.9815 5
1.9595 4
2.0489 6
2 Ta ,Nb 2.436 6
1.9889 4
1.9889 4
1.989 4
1.9889 4
1.9889 4
1.9889 4
3 Ca ,Na 2.88 8
2.6655 6
2.4857 4
2.4857 4
2.4857 4
2.6655 6
2.4857 4
2.4857 4
2.4857 4
4 O 3.264 9
2.9387 5
2.8332 6
2.7911 4
2.7911 4
2.7894 5
3.0661 5
2.6246 4
3.0627 4
2.6587 6
5 O 3.264 10
2.9387 4
2.4492 6
3.0661 4
2.7894 4
2.6285 5
2.6285 5
2.9387 4
2.4492 6
3.0661 4
2.7894 4
6 O 3.264 9
2.8332 4
2.4492 5
2.8332 4
2.8332 4
2.4491 5
2.4492 5
2.6587 4
2.6588 4
2.6587 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 0 0 2 7.182 14.363 0.081 125.01 2 265.9 10200.9
2 1 0 0 8.188 16.376 0.092 95.65 6 128.5 5471.5
3 1 0 1 8.948 17.896 0.101 79.74 12 81.6 3681.3
4 1 0 2 10.924 21.848 0.123 52.79 12 50.6 935.5
5 1 0 3 13.62 27.24 0.153 33.22 12 77.7 1389.2
6 1 1 0 14.282 28.563 0.16 30.04 6 43.6 197.9
7 0 0 4 14.479 28.959 0.162 29.17 2 485.0 7921.6
8 1 1 1 14.743 29.486 0.165 28.07 12 293.6 16753.3
9 1 1 2 16.055 32.11 0.18 23.37 12 279.8 12675.4
10 2 0 0 16.55 33.1 0.185 21.88 6 9.7 7.2
11 1 0 4 16.723 33.447 0.187 21.39 12 79.9 945.7
12 2 0 1 16.955 33.911 0.189 20.76 12 53.1 405.3
13 1 1 3 18.051 36.103 0.201 18.1 12 214.2 5751.7
14 2 0 2 18.124 36.248 0.202 17.95 12 97.9 1190.7
15 2 0 3 19.94 39.88 0.221 14.53 12 75.5 574.3
16 1 0 5 20.088 40.176 0.223 14.3 12 33.7 112.4
17 1 1 4 20.563 41.126 0.228 13.57 12 9.6 8.7
18 0 0 6 22.027 44.054 0.243 11.63 2 276.5 1026.9
19 2 1 0 22.137 44.274 0.245 11.5 12 76.2 462.8
20 2 0 4 22.273 44.546 0.246 11.34 12 34.8 95.4
21 2 1 1 22.456 44.911 0.248 11.14 24 111.6 1921.8
22 2 1 2 23.392 46.784 0.258 10.15 24 51.0 366.6
23 1 1 5 23.463 46.927 0.258 10.08 12 244.4 4170.6
24 1 0 6 23.652 47.304 0.26 9.9 12 28.9 57.1
25 2 1 3 24.892 49.783 0.273 8.82 24 95.3 1108.8
26 2 0 5 25.016 50.032 0.274 8.72 12 52.6 167.2
27 3 0 0 25.295 50.589 0.277 8.5 6 429.0 5419.1
28 3 0 1 25.583 51.167 0.28 8.28 12 8.9 4.5
29 3 0 2 26.435 52.871 0.289 7.69 12 171.2 1561.7
30 1 1 6 26.673 53.347 0.291 7.53 12 273.5 3903.4
31 2 1 4 26.887 53.773 0.294 7.4 24 67.3 464.8
32 1 0 7 27.397 54.793 0.299 7.09 12 66.1 214.3
33 3 0 3 27.815 55.629 0.303 6.85 12 2.1 0.2
34 2 0 6 28.096 56.193 0.306 6.69 12 121.9 688.5
35 2 1 5 29.312 58.624 0.318 6.08 24 100.0 842.5
36 2 2 0 29.563 59.125 0.32 5.97 6 12.8 3.4
37 3 0 4 29.673 59.347 0.321 5.92 12 370.2 5615.9
38 2 2 1 29.823 59.645 0.323 5.85 12 221.5 1988.9
39 0 0 8 30.004 60.008 0.325 5.77 2 406.0 1098.3
40 1 1 7 30.152 60.305 0.326 5.71 12 241.6 2307.4
41 2 2 2 30.595 61.19 0.33 5.53 12 218.3 1824.0
42 3 1 0 30.899 61.797 0.333 5.41 12 125.7 591.6
43 3 1 1 31.152 62.304 0.336 5.31 24 105.2 814.8
44 1 0 8 31.329 62.657 0.338 5.24 12 68.0 167.8
45 2 0 7 31.473 62.947 0.339 5.19 12 69.8 175.3
46 2 2 3 31.858 63.715 0.343 5.06 12 209.8 1541.1
47 3 1 2 31.905 63.811 0.343 5.04 24 6.7 3.2
48 3 0 5 31.964 63.927 0.344 5.02 12 8.5 2.5
49 2 1 6 32.117 64.234 0.345 4.97 24 47.2 153.2
50 3 1 3 33.14 66.28 0.355 4.64 24 80.1 412.6
51 2 2 4 33.581 67.162 0.359 4.51 12 7.8 1.9
52 1 1 8 33.89 67.78 0.362 4.43 12 34.9 37.3
53 3 0 6 34.648 69.295 0.369 4.23 12 157.6 728.2
54 4 0 0 34.729 69.458 0.37 4.21 6 121.4 215.1
55 3 1 4 34.831 69.662 0.371 4.19 24 97.9 556.3
56 4 0 1 34.968 69.936 0.372 4.15 12 70.1 141.3
57 2 0 8 35.135 70.269 0.374 4.11 12 3.2 0.3
58 2 1 7 35.271 70.542 0.375 4.08 24 108.8 669.4
59 1 0 9 35.473 70.946 0.377 4.03 12 45.7 58.4
60 4 0 2 35.68 71.36 0.379 3.99 12 4.3 0.5
61 2 2 5 35.735 71.47 0.379 3.98 12 201.6 1119.7
62 4 0 3 36.853 73.707 0.389 3.75 12 52.0 70.3
63 3 1 5 36.952 73.905 0.39 3.73 24 79.2 324.3
64 3 0 7 37.703 75.406 0.397 3.59 12 3.8 0.4
65 1 1 9 37.899 75.799 0.399 3.56 12 178.1 782.6
66 2 2 6 38.297 76.594 0.402 3.5 12 208.7 1054.8
67 3 2 0 38.376 76.751 0.403 3.48 12 32.6 25.6
68 4 0 4 38.473 76.947 0.404 3.47 12 93.4 209.4
69 3 2 1 38.605 77.211 0.405 3.45 24 66.8 213.1
70 0 0 10 38.688 77.375 0.406 3.44 2 129.4 66.4
71 2 1 8 38.766 77.532 0.406 3.42 24 50.1 119.1
72 2 0 9 39.092 78.185 0.409 3.38 12 36.8 31.7
73 3 2 2 39.292 78.585 0.411 3.35 24 110.3 564.5
74 3 1 6 39.486 78.973 0.413 3.32 24 12.0 6.7
75 1 0 10 39.874 79.747 0.416 3.27 12 41.1 38.4
76 3 2 3 40.43 80.86 0.421 3.2 24 70.7 221.7
77 4 0 5 40.526 81.053 0.422 3.19 12 18.7 7.8
78 4 1 0 40.743 81.487 0.424 3.17 12 14.3 4.5
79 4 1 1 40.97 81.939 0.426 3.14 24 165.6 1194.0
80 3 0 8 41.128 82.256 0.427 3.12 12 310.9 2092.5
81 2 2 7 41.258 82.515 0.428 3.11 12 188.2 763.5
82 4 1 2 41.647 83.294 0.431 3.07 24 174.5 1296.5
83 3 2 4 42.011 84.022 0.434 3.04 24 18.6 14.5
84 1 1 10 42.221 84.442 0.436 3.02 12 202.6 858.3
85 3 1 7 42.427 84.854 0.438 3.0 24 92.9 358.6
86 2 1 9 42.618 85.236 0.44 2.98 24 61.4 155.9
87 4 1 3 42.772 85.543 0.441 2.97 24 168.4 1167.1
88 4 0 6 43.005 86.011 0.443 2.95 12 15.1 4.7
89 2 0 10 43.387 86.773 0.446 2.93 12 73.7 110.0
90 3 2 5 44.031 88.062 0.451 2.88 24 58.4 136.2
91 4 1 4 44.341 88.682 0.454 2.86 24 8.2 2.6
92 1 0 11 44.602 89.204 0.456 2.85 12 58.4 67.3
93 2 2 8 44.626 89.253 0.456 2.85 12 19.4 7.4
94 3 0 9 44.945 89.891 0.459 2.83 12 3.6 0.3
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 0 2 7.182 14.363 6.1615 10200.9 60.9 61.5 5.6
2 1 0 0 8.188 16.376 5.40833 5471.5 32.7 33.0 5.6
3 1 0 1 8.948 17.896 4.95237 3681.3 22.0 22.2 5.6
4 1 0 2 10.924 21.848 4.06461 935.5 5.6 5.6 5.6
5 1 0 3 13.62 27.24 3.27114 1389.2 8.3 8.3 5.6
6 1 1 0 14.282 28.563 3.1225 197.9 1.2 1.2 5.6
7 0 0 4 14.479 28.959 3.08075 7921.6 47.3 47.3 5.6
8 1 1 1 14.743 29.486 3.02684 16753.3 100.0 100.0 5.6
9 1 1 2 16.055 32.11 2.78526 12675.4 75.7 75.5 5.6
10 1 0 4 16.723 33.447 2.67691 945.7 5.6 5.6 5.7
11 2 0 1 16.955 33.911 2.64132 405.3 2.4 2.4 5.7
12 1 1 3 18.051 36.103 2.48582 5751.7 34.3 34.1 5.7
13 2 0 2 18.124 36.248 2.47618 1190.7 7.1 7.1 5.7
14 2 0 3 19.94 39.88 2.25866 574.3 3.4 3.4 5.7
15 0 0 6 22.027 44.054 2.05383 1026.9 6.1 6.0 5.7
16 2 1 0 22.137 44.274 2.04416 462.8 2.8 2.7 5.7
17 2 1 1 22.456 44.911 2.0166 1921.8 11.5 11.3 5.7
18 2 1 2 23.392 46.784 1.94017 366.6 2.2 2.2 5.7
19 1 1 5 23.463 46.927 1.93458 4170.6 24.9 24.5 5.7
20 2 1 3 24.892 49.783 1.83007 1108.8 6.6 6.5 5.7
21 3 0 0 25.295 50.589 1.80278 5419.1 32.3 31.7 5.8
22 3 0 2 26.435 52.871 1.73024 1561.7 9.3 9.1 5.8
23 1 1 6 26.673 53.347 1.71592 3903.4 23.3 22.7 5.8
24 2 1 4 26.887 53.773 1.70331 464.8 2.8 2.7 5.8
25 1 0 7 27.397 54.793 1.67398 214.3 1.3 1.2 5.8
26 2 0 6 28.096 56.193 1.63557 688.5 4.1 4.0 5.8
27 2 1 5 29.312 58.624 1.5734 842.5 5.0 4.9 5.8
28 3 0 4 29.673 59.347 1.55595 5615.9 33.5 32.4 5.8
29 2 2 1 29.823 59.645 1.54887 1988.9 11.9 11.5 5.8
30 0 0 8 30.004 60.008 1.54038 1098.3 6.6 6.3 5.8
31 1 1 7 30.152 60.305 1.5335 2307.4 13.8 13.3 5.8
32 2 2 2 30.595 61.19 1.51342 1824.0 10.9 10.5 5.8
33 3 1 0 30.899 61.797 1.5 591.6 3.5 3.4 5.8
34 3 1 1 31.152 62.304 1.48901 814.8 4.9 4.7 5.8
35 1 0 8 31.329 62.657 1.48146 167.8 1.0 1.0 5.8
36 2 0 7 31.473 62.947 1.47534 175.3 1.0 1.0 5.9
37 2 2 3 31.858 63.715 1.45939 1541.1 9.2 8.8 5.9
38 3 1 3 33.14 66.28 1.40899 412.6 2.5 2.4 5.9
39 3 0 6 34.648 69.295 1.35487 728.2 4.3 4.1 5.9
40 4 0 0 34.729 69.458 1.35208 215.1 1.3 1.2 5.9
41 3 1 4 34.831 69.662 1.34864 556.3 3.3 3.2 5.9
42 2 1 7 35.271 70.542 1.33394 669.4 4.0 3.8 5.9
43 2 2 5 35.735 71.47 1.31889 1119.7 6.7 6.3 5.9
44 3 1 5 36.952 73.905 1.28134 324.3 1.9 1.8 6.0
45 1 1 9 37.899 75.799 1.25396 782.6 4.7 4.4 6.0
46 2 2 6 38.297 76.594 1.24291 1054.8 6.3 5.9 6.0
47 4 0 4 38.473 76.947 1.23809 209.4 1.2 1.2 6.0
48 3 2 1 38.605 77.211 1.23451 213.1 1.3 1.2 6.0
49 3 2 2 39.292 78.585 1.21634 564.5 3.4 3.1 6.0
50 3 2 3 40.43 80.86 1.18775 221.7 1.3 1.2 6.1
51 4 1 1 40.97 81.939 1.17482 1194.0 7.1 6.6 6.1
52 3 0 8 41.128 82.256 1.1711 2092.5 12.5 11.6 6.1
53 2 2 7 41.258 82.515 1.16807 763.5 4.6 4.2 6.1
54 4 1 2 41.647 83.294 1.15912 1296.5 7.7 7.2 6.1
55 1 1 10 42.221 84.442 1.14626 858.3 5.1 4.7 6.1
56 3 1 7 42.427 84.854 1.14174 358.6 2.1 2.0 6.1
57 4 1 3 42.772 85.543 1.1343 1167.1 7.0 6.4 6.1
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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