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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NIOBOAESCHYNITE-(Y)
1, s-aeschynite
(Y,U,Ca,Fe,Mn)(Nb,Ti,Ta)(2)(O,OH)(6)
Orthorhombic P nma Z = 4
R =0.253 NR =369
13 .7 .17
Ref.Str.:
Capitani G.C., Mugnaioli E., Guastoni A. (2016)
* Amer. Mineral., 101, 1679
L: $Ca0.40 Mn0.28 Fe2.24 Y2.12 U0.36 Ti1.84 Nb4.24 Ta0.24 W0.24 O24$
R: Locality - Garnet Codera dike, Central Alps, Italy. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.8038 alpha = 90.0
b = 7.68 beta = 90.0
c = 5.1029 gamma = 90.0
Unit cell volume (cub. angs.) = 423.4
Molar volume ( cub.cm/mol.) = 63.76
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0479 0.75 0.0293 0.0 Y = 0.53, U = 0.09, Fe = 0.29, Ca = 0.1
2 0.1427 0.0108 0.5504 0.0 Nb = 0.53, Ti = 0.23, Fe = 0.17, Ta = 0.06
3 0.15 0.75 0.471 0.0 O = 1.00
4 0.9646 0.953 0.741 0.0 O = 1.00
5 0.2268 0.93 0.884 0.0 O = 1.00
6 0.913 0.75 0.319 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0479 0.75 0.0293
2 2 0.1427 0.0108 0.5504
3 3 0.15 0.75 0.471
4 4 0.9646 0.953 0.741
5 5 0.2268 0.93 0.884
6 6 0.913 0.75 0.319
7 1 0.4521 0.25 0.5293
8 2 0.3573 0.9892 0.0504
9 3 0.35 0.25 0.971
10 4 0.5354 0.047 0.241
11 5 0.2732 0.07 0.384
12 6 0.587 0.25 0.819
13 2 0.3573 0.5108 0.0504
14 4 0.5354 0.453 0.241
15 5 0.2732 0.43 0.384
16 2 0.1427 0.4892 0.5504
17 4 0.9646 0.547 0.741
18 5 0.2268 0.57 0.884
19 1 0.5479 0.75 0.4707
20 2 0.6427 0.0108 0.9496
21 3 0.65 0.75 0.029
22 4 0.4646 0.953 0.759
23 5 0.7268 0.93 0.616
24 6 0.413 0.75 0.181
25 1 0.9521 0.25 0.9707
26 2 0.8573 0.9892 0.4496
27 3 0.85 0.25 0.529
28 4 0.0354 0.047 0.259
29 5 0.7732 0.07 0.116
30 6 0.087 0.25 0.681
31 2 0.8573 0.5108 0.4496
32 4 0.0354 0.453 0.259
33 5 0.7732 0.43 0.116
34 2 0.6427 0.4892 0.9496
35 4 0.4646 0.547 0.759
36 5 0.7268 0.57 0.616
X-ray density (g/cm cub.) = 5.43
MU (1/cm) = 929.891 Mass attenuation coefficient (cm**2/g) = 171.395
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Y ,U ,Fe ,Ca 2.88 8
2.5094 3
2.3248 4
2.4893 5
2.0759 6
2.3248 4
2.4893 5
2.5681 4
2.5681 4
2 Nb ,Ti ,Fe ,Ta 2.592 6
2.045 3
2.2012 4
2.027 5
1.7075 5
1.9059 4
2.0448 6
3 O 3.264 10
2.8881 4
2.6535 5
2.6754 6
2.8299 5
2.8299 5
2.8881 4
2.6535 5
3.2037 6
2.8118 4
2.8118 4
4 O 3.264 10
2.8881 3
2.9306 5
2.7164 6
3.1181 4
2.653 5
2.8118 3
2.8449 4
2.675 4
2.9572 5
2.6543 6
5 O 3.264 10
2.6535 3
2.9306 4
2.8299 3
2.8138 5
2.8138 5
2.7648 5
2.653 4
2.8731 6
2.9572 4
3.065 6
6 O 3.264 10
2.6754 3
2.7164 4
2.7164 4
3.2037 3
2.8731 5
2.6543 4
3.065 5
2.6543 4
3.065 5
2.8731 5
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 2 0 0 9.531 19.062 0.093 70.02 2 60.0 281.6
2 1 0 1 11.178 22.355 0.108 50.33 4 46.1 238.3
3 2 1 0 11.68 23.359 0.113 45.92 4 62.7 403.1
4 0 1 1 12.149 24.297 0.118 42.28 4 28.7 78.0
5 1 1 1 13.07 26.141 0.126 36.25 8 53.6 464.6
6 0 2 0 13.47 26.94 0.13 34.01 2 137.6 718.5
7 2 0 1 13.953 27.906 0.135 31.56 4 65.4 301.6
8 2 1 1 15.532 31.065 0.15 25.09 8 28.4 90.6
9 2 2 0 16.606 33.212 0.16 21.72 4 154.9 1163.3
10 1 2 1 17.641 35.281 0.169 19.04 8 232.8 4604.2
11 3 0 1 17.698 35.396 0.17 18.91 4 283.3 3386.1
12 3 1 1 18.999 37.997 0.182 16.18 8 92.4 616.2
13 4 0 0 19.34 38.679 0.185 15.55 2 125.4 272.8
14 2 2 1 19.588 39.177 0.187 15.12 8 55.6 208.5
15 0 0 2 20.522 41.044 0.196 13.63 2 261.7 1041.4
16 4 1 0 20.551 41.103 0.196 13.59 4 67.9 139.6
17 1 0 2 21.113 42.227 0.201 12.79 4 73.2 153.0
18 4 0 1 22.005 44.011 0.209 11.66 4 81.4 172.3
19 1 1 2 22.245 44.491 0.212 11.37 8 15.7 12.5
20 3 2 1 22.518 45.036 0.214 11.07 8 81.4 327.0
21 2 3 0 22.746 45.492 0.216 10.82 4 113.9 313.3
22 2 0 2 22.812 45.624 0.217 10.75 4 2.8 0.2
23 0 3 1 23.011 46.021 0.219 10.54 4 91.4 196.6
24 4 1 1 23.102 46.205 0.219 10.44 8 28.4 37.5
25 1 3 1 23.551 47.103 0.223 10.0 8 40.4 73.0
26 2 1 2 23.88 47.76 0.226 9.69 8 86.5 323.8
27 4 2 0 23.884 47.767 0.226 9.69 4 161.2 561.3
28 0 2 2 24.891 49.783 0.235 8.82 4 24.8 12.1
29 2 3 1 25.121 50.241 0.237 8.64 8 30.8 36.5
30 1 2 2 25.402 50.804 0.24 8.42 8 56.0 117.8
31 3 0 2 25.445 50.889 0.24 8.39 4 132.5 328.4
32 4 2 1 26.18 52.36 0.247 7.86 8 58.8 121.1
33 3 1 2 26.433 52.865 0.249 7.69 8 48.2 79.7
34 5 0 1 26.714 53.428 0.251 7.51 4 77.3 100.1
35 2 2 2 26.891 53.782 0.253 7.39 8 142.7 671.8
36 3 3 1 27.59 55.179 0.259 6.98 8 94.7 279.1
37 5 1 1 27.67 55.34 0.26 6.93 8 127.5 502.3
38 0 4 0 27.766 55.532 0.26 6.88 2 351.4 947.4
39 4 3 0 28.777 57.554 0.269 6.34 4 100.8 143.8
40 4 0 2 28.833 57.665 0.27 6.31 4 135.0 256.8
41 3 2 2 29.256 58.513 0.273 6.11 8 26.9 19.7
42 2 4 0 29.631 59.263 0.276 5.94 4 68.6 62.4
43 4 1 2 29.744 59.487 0.277 5.89 8 105.8 294.2
44 6 0 0 29.785 59.57 0.278 5.87 2 79.6 41.5
45 1 3 2 30.121 60.242 0.281 5.72 8 38.8 38.4
46 1 4 1 30.304 60.608 0.282 5.64 8 28.7 20.7
47 5 2 1 30.418 60.836 0.283 5.6 8 38.6 37.1
48 6 1 0 30.678 61.357 0.285 5.49 4 108.6 144.4
49 4 3 1 30.819 61.637 0.286 5.44 8 41.7 42.2
50 2 3 2 31.461 62.922 0.292 5.2 8 99.3 228.6
51 2 4 1 31.639 63.278 0.293 5.13 8 49.4 55.9
52 6 0 1 31.787 63.574 0.294 5.08 4 81.6 75.4
53 1 0 3 32.163 64.326 0.298 4.95 4 24.0 6.4
54 4 2 2 32.382 64.764 0.299 4.88 8 181.8 719.2
55 0 1 3 32.588 65.176 0.301 4.81 4 67.6 49.1
56 6 1 1 32.649 65.298 0.302 4.79 8 10.5 2.4
57 5 0 2 32.851 65.702 0.303 4.73 4 88.6 82.8
58 1 1 3 33.019 66.039 0.305 4.68 8 4.8 0.5
59 6 2 0 33.274 66.549 0.307 4.6 4 136.1 190.2
60 2 0 3 33.457 66.914 0.308 4.55 4 128.1 166.6
61 3 3 2 33.626 67.253 0.31 4.5 8 6.1 0.7
62 5 1 2 33.698 67.396 0.31 4.48 8 6.8 0.9
63 3 4 1 33.799 67.597 0.311 4.45 8 234.0 1088.6
64 2 1 3 34.296 68.593 0.315 4.32 8 56.2 60.8
65 5 3 1 34.705 69.41 0.318 4.22 8 134.8 342.2
66 4 4 0 34.86 69.721 0.32 4.18 4 143.2 191.3
67 6 2 1 35.168 70.335 0.322 4.11 8 41.0 30.8
68 1 2 3 35.525 71.051 0.325 4.02 8 150.7 407.7
69 3 0 3 35.56 71.121 0.325 4.02 4 172.1 265.2
70 0 4 2 35.664 71.328 0.326 3.99 4 229.0 467.0
71 1 4 2 36.078 72.156 0.329 3.9 8 98.8 170.1
72 5 2 2 36.182 72.364 0.33 3.88 8 166.5 479.9
73 3 1 3 36.378 72.756 0.332 3.84 8 57.7 57.0
74 4 3 2 36.55 73.1 0.333 3.81 8 58.2 57.6
75 4 4 1 36.716 73.432 0.334 3.77 8 34.6 20.2
76 2 2 3 36.762 73.524 0.335 3.77 8 197.3 653.9
77 2 5 0 37.259 74.517 0.338 3.67 4 7.0 0.4
78 7 0 1 37.262 74.525 0.338 3.67 4 248.0 503.7
79 2 4 2 37.307 74.615 0.339 3.66 8 27.7 12.5
80 6 3 0 37.396 74.792 0.339 3.65 4 61.6 30.9
81 6 0 2 37.445 74.889 0.34 3.64 4 79.4 51.1
82 0 5 1 37.455 74.91 0.34 3.64 4 8.2 0.6
83 1 5 1 37.861 75.722 0.343 3.57 8 82.0 107.0
84 7 1 1 38.066 76.132 0.345 3.53 8 70.7 78.7
85 6 1 2 38.247 76.493 0.346 3.5 8 96.6 145.9
86 4 0 3 38.422 76.843 0.347 3.48 4 99.9 77.4
87 3 2 3 38.79 77.581 0.35 3.42 8 37.2 21.1
88 2 5 1 39.071 78.141 0.352 3.38 8 5.1 0.4
89 0 3 3 39.15 78.299 0.353 3.37 4 26.3 5.2
90 6 3 1 39.206 78.412 0.353 3.36 8 27.8 11.6
91 4 1 3 39.217 78.435 0.353 3.36 8 2.8 0.1
92 3 4 2 39.326 78.652 0.354 3.34 8 74.7 83.2
93 1 3 3 39.55 79.1 0.356 3.31 8 7.9 0.9
94 5 3 2 40.184 80.368 0.361 3.23 8 23.3 7.8
95 5 4 1 40.345 80.69 0.362 3.21 8 44.8 28.7
96 7 2 1 40.446 80.891 0.363 3.2 8 117.9 198.4
97 6 2 2 40.624 81.247 0.364 3.18 8 81.2 93.6
98 2 3 3 40.746 81.491 0.365 3.17 8 5.2 0.4
99 3 5 1 41.064 82.128 0.367 3.13 8 85.2 101.4
100 8 0 0 41.478 82.956 0.37 3.09 2 42.2 6.1
101 4 2 3 41.58 83.16 0.371 3.08 8 5.0 0.3
102 5 0 3 42.008 84.017 0.374 3.04 4 8.3 0.5
103 4 5 0 42.06 84.12 0.374 3.03 4 62.5 26.5
104 4 4 2 42.107 84.215 0.375 3.03 8 99.4 133.5
105 8 1 0 42.26 84.519 0.376 3.01 4 61.0 25.0
106 7 0 2 42.635 85.269 0.379 2.98 4 31.1 6.4
107 3 3 3 42.722 85.445 0.379 2.98 8 27.3 9.9
108 5 1 3 42.789 85.578 0.38 2.97 8 73.1 70.9
109 6 4 0 42.923 85.847 0.381 2.96 4 81.9 44.3
110 1 5 2 43.215 86.43 0.383 2.94 8 0.2 0.0
111 8 0 1 43.246 86.492 0.383 2.94 4 23.9 3.7
112 7 1 2 43.414 86.827 0.384 2.92 8 11.6 1.7
113 4 5 1 43.825 87.651 0.387 2.9 8 44.8 25.9
114 8 1 1 44.024 88.048 0.388 2.88 8 14.7 2.8
115 0 6 0 44.331 88.661 0.391 2.86 2 9.4 0.3
116 7 3 1 44.351 88.701 0.391 2.86 8 79.2 80.2
117 2 5 2 44.394 88.788 0.391 2.86 8 34.3 15.0
118 0 0 4 44.518 89.037 0.392 2.85 2 125.0 49.7
119 6 3 2 44.526 89.053 0.392 2.85 8 33.8 14.5
120 8 2 0 44.595 89.191 0.392 2.85 4 173.9 192.3
121 6 4 1 44.686 89.371 0.393 2.84 8 67.0 57.0
122 1 0 4 44.911 89.822 0.395 2.83 4 124.4 97.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 2 0 0 9.531 19.062 5.4019 281.6 6.1 6.2 5.6
2 1 0 1 11.178 22.355 4.61411 238.3 5.2 5.2 5.6
3 2 1 0 11.68 23.359 4.4184 403.1 8.8 8.8 5.6
4 0 1 1 12.149 24.297 4.25023 78.0 1.7 1.7 5.6
5 1 1 1 13.07 26.141 3.95518 464.6 10.1 10.2 5.6
6 0 2 0 13.47 26.94 3.84 718.5 15.6 15.7 5.6
7 2 0 1 13.953 27.906 3.7095 301.6 6.6 6.6 5.6
8 2 1 1 15.532 31.065 3.34027 90.6 2.0 2.0 5.6
9 2 2 0 16.606 33.212 3.1298 1163.3 25.3 25.3 5.6
10 1 2 1 17.641 35.281 2.95157 4604.2 100.0 100.0 5.7
11 3 0 1 17.698 35.396 2.94233 3386.1 73.5 73.5 5.7
12 3 1 1 18.999 37.997 2.74759 616.2 13.4 13.3 5.7
13 4 0 0 19.34 38.679 2.70095 272.8 5.9 5.9 5.7
14 2 2 1 19.588 39.177 2.66795 208.5 4.5 4.5 5.7
15 0 0 2 20.522 41.044 2.55145 1041.4 22.6 22.5 5.7
16 4 1 0 20.551 41.103 2.54797 139.6 3.0 3.0 5.7
17 1 0 2 21.113 42.227 2.48314 153.0 3.3 3.3 5.7
18 4 0 1 22.005 44.011 2.38718 172.3 3.7 3.7 5.7
19 3 2 1 22.518 45.036 2.33554 327.0 7.1 7.0 5.7
20 2 3 0 22.746 45.492 2.31337 313.3 6.8 6.7 5.7
21 0 3 1 23.011 46.021 2.2882 196.6 4.3 4.2 5.7
22 1 3 1 23.551 47.103 2.23854 73.0 1.6 1.6 5.7
23 4 2 0 23.884 47.767 2.2092 885.1 19.2 19.0 5.7
24 1 2 2 25.402 50.804 2.08516 117.8 2.6 2.5 5.8
25 3 0 2 25.445 50.889 2.08189 328.4 7.1 7.0 5.8
26 4 2 1 26.18 52.36 2.02736 121.1 2.6 2.6 5.8
27 3 1 2 26.433 52.865 2.00937 79.7 1.7 1.7 5.8
28 5 0 1 26.714 53.428 1.98973 100.1 2.2 2.1 5.8
29 2 2 2 26.891 53.782 1.97759 671.8 14.6 14.3 5.8
30 3 3 1 27.59 55.179 1.93132 279.1 6.1 5.9 5.8
31 5 1 1 27.67 55.34 1.92614 502.3 10.9 10.7 5.8
32 0 4 0 27.766 55.532 1.92 947.4 20.6 20.1 5.8
33 4 3 0 28.777 57.554 1.85802 143.8 3.1 3.0 5.8
34 4 0 2 28.833 57.665 1.85475 256.8 5.6 5.4 5.8
35 2 4 0 29.631 59.263 1.80912 62.4 1.4 1.3 5.8
36 4 1 2 29.744 59.487 1.80292 294.2 6.4 6.2 5.8
37 6 1 0 30.678 61.357 1.75309 144.4 3.1 3.0 5.8
38 2 3 2 31.461 62.922 1.7138 228.6 5.0 4.8 5.9
39 2 4 1 31.639 63.278 1.70513 55.9 1.2 1.2 5.9
40 6 0 1 31.787 63.574 1.69802 75.4 1.6 1.6 5.9
41 4 2 2 32.382 64.764 1.67013 719.2 15.6 15.1 5.9
42 0 1 3 32.588 65.176 1.66072 49.1 1.1 1.0 5.9
43 5 0 2 32.851 65.702 1.64891 82.8 1.8 1.7 5.9
44 6 2 0 33.274 66.549 1.6303 190.2 4.1 4.0 5.9
45 2 0 3 33.457 66.914 1.62243 166.6 3.6 3.5 5.9
46 3 4 1 33.799 67.597 1.60794 1088.6 23.6 22.7 5.9
47 2 1 3 34.296 68.593 1.5874 60.8 1.3 1.3 5.9
48 5 3 1 34.705 69.41 1.57101 342.2 7.4 7.1 5.9
49 4 4 0 34.86 69.721 1.5649 191.3 4.2 4.0 5.9
50 1 2 3 35.525 71.051 1.53935 407.7 8.9 8.4 5.9
51 3 0 3 35.56 71.121 1.53804 265.2 5.8 5.5 5.9
52 0 4 2 35.664 71.328 1.53415 467.0 10.1 9.7 5.9
53 1 4 2 36.078 72.156 1.51891 170.1 3.7 3.5 5.9
54 5 2 2 36.182 72.364 1.51513 479.9 10.4 9.9 5.9
55 3 1 3 36.378 72.756 1.50809 57.0 1.2 1.2 6.0
56 4 3 2 36.55 73.1 1.50197 57.6 1.3 1.2 6.0
57 2 2 3 36.762 73.524 1.49451 653.9 14.2 13.5 6.0
58 7 0 1 37.262 74.525 1.47731 503.7 10.9 10.4 6.0
59 6 0 2 37.445 74.889 1.47117 51.7 1.1 1.1 6.0
60 1 5 1 37.861 75.722 1.45737 107.0 2.3 2.2 6.0
61 7 1 1 38.066 76.132 1.45071 78.7 1.7 1.6 6.0
62 6 1 2 38.247 76.493 1.44489 145.9 3.2 3.0 6.0
63 4 0 3 38.422 76.843 1.43933 77.4 1.7 1.6 6.0
64 3 4 2 39.326 78.652 1.41141 83.2 1.8 1.7 6.0
65 7 2 1 40.446 80.891 1.37879 198.4 4.3 4.0 6.1
66 6 2 2 40.624 81.247 1.37379 93.6 2.0 1.9 6.1
67 3 5 1 41.064 82.128 1.36163 101.4 2.2 2.1 6.1
68 4 4 2 42.107 84.215 1.33398 133.5 2.9 2.7 6.1
69 5 1 3 42.789 85.578 1.31674 70.9 1.5 1.4 6.1
70 7 3 1 44.351 88.701 1.27954 80.2 1.7 1.6 6.2
71 0 0 4 44.518 89.037 1.27573 64.3 1.4 1.3 6.2
72 8 2 0 44.595 89.191 1.27399 192.3 4.2 3.8 6.2
73 6 4 1 44.686 89.371 1.27196 57.0 1.2 1.1 6.2
74 1 0 4 44.911 89.822 1.26692 97.8 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)
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