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 ***
***********************
MANGANOTANTALITE
1, t-columbite-tantalite, s-columbite
Mn(Ta,Nb)(2)O(6)
Orthorhombic P bcn Z = 4
Pbcn
5 .4 .1988
Ref.Str.:
Grice J.D., Ferguson R.B., Hawthorne F.C. (1976)
* Canad. Mineral., 14, 540-549
Ref.Composition & Lattice:
Klein S., Weitzel H. (1976)
* Acta Cryst., A32, 587-591
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 14.416 alpha = 90.0
b = 5.76 beta = 90.0
c = 5.092 gamma = 90.0
Unit cell volume (cub. angs.) = 422.82
Molar volume ( cub.cm/mol.) = 63.67
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.323 0.25 0.0 Mn = 1.00
2 0.1628 0.1769 0.7362 0.0 Ta = 0.5 , Nb = 0.5
3 0.099 0.096 0.056 0.0 O = 1.00
4 0.418 0.114 0.103 0.0 O = 1.00
5 0.757 0.124 0.095 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.323 0.25
2 2 0.1628 0.1769 0.7362
3 3 0.099 0.096 0.056
4 4 0.418 0.114 0.103
5 5 0.757 0.124 0.095
6 1 0.5 0.177 0.75
7 2 0.3372 0.3231 0.2362
8 3 0.401 0.404 0.556
9 4 0.082 0.386 0.603
10 5 0.743 0.376 0.595
11 1 0.5 0.823 0.25
12 2 0.3372 0.6769 0.7362
13 3 0.401 0.596 0.056
14 4 0.082 0.614 0.103
15 5 0.743 0.624 0.095
16 1 0.0 0.677 0.75
17 2 0.1628 0.8231 0.2362
18 3 0.099 0.904 0.556
19 4 0.418 0.886 0.603
20 5 0.757 0.876 0.595
21 2 0.6628 0.6769 0.7638
22 3 0.599 0.596 0.444
23 4 0.918 0.614 0.397
24 5 0.257 0.624 0.405
25 2 0.8372 0.8231 0.2638
26 3 0.901 0.904 0.944
27 4 0.582 0.886 0.897
28 5 0.243 0.876 0.905
29 2 0.8372 0.1769 0.7638
30 3 0.901 0.096 0.444
31 4 0.582 0.114 0.397
32 5 0.243 0.124 0.405
33 2 0.6628 0.3231 0.2638
34 3 0.599 0.404 0.944
35 4 0.918 0.386 0.897
36 5 0.257 0.376 0.905
X-ray density (g/cm cub.) = 6.67
MU (1/cm) = 958.157 Mass attenuation coefficient (cm**2/g) = 143.633
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
2.1731 3
2.1817 4
2.1834 4
2.1834 4
2.1731 3
2.1817 4
2 Ta ,Nb 2.436 6
1.9274 3
1.8076 4
2.0393 3
2.2538 5
2.0673 5
1.9744 5
3 O 3.264 11
3.257 4
2.8585 4
3.0033 4
2.7974 4
2.7758 3
2.7758 3
3.1138 3
2.5508 5
2.7374 5
3.2022 4
2.8949 5
4 O 3.264 12
2.8585 3
3.257 3
2.7974 3
3.0033 3
2.8648 4
2.8648 4
2.9008 4
3.0431 5
2.7983 4
2.9551 5
3.2022 3
2.9463 5
5 O 3.264 12
2.9376 5
2.9376 5
2.8871 5
2.8871 5
2.9194 5
2.9194 5
2.5508 3
3.0431 4
2.7374 3
2.9551 4
2.8949 3
2.9463 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 2 0 0 6.135 12.269 0.069 172.16 2 106.3 2175.7
2 1 1 0 8.28 16.56 0.093 93.5 4 56.0 657.2
3 3 1 0 12.049 24.099 0.136 43.02 4 224.6 4855.3
4 1 1 1 12.055 24.111 0.136 42.97 8 112.1 2415.0
5 4 0 0 12.341 24.682 0.139 40.91 2 153.4 1077.0
6 2 1 1 13.206 26.411 0.148 35.47 8 25.7 104.7
7 3 1 1 14.94 29.879 0.167 27.28 8 390.1 18575.4
8 0 2 0 15.513 31.026 0.174 25.16 2 242.4 1653.7
9 2 2 0 16.739 33.479 0.187 21.35 4 60.8 176.7
10 4 1 1 17.099 34.197 0.191 20.38 8 20.6 38.9
11 5 1 0 17.383 34.767 0.194 19.66 4 26.6 31.0
12 0 0 2 17.611 35.221 0.196 19.11 2 356.3 2713.9
13 1 0 2 17.892 35.784 0.199 18.46 4 48.0 95.2
14 0 2 1 17.895 35.79 0.199 18.45 4 268.6 2978.3
15 1 2 1 18.173 36.346 0.202 17.84 8 17.1 23.4
16 6 0 0 18.699 37.398 0.208 16.75 2 291.3 1590.9
17 2 0 2 18.715 37.43 0.208 16.72 4 83.6 261.2
18 2 2 1 18.985 37.971 0.211 16.2 8 60.5 265.3
19 5 1 1 19.565 39.13 0.217 15.16 8 45.3 139.0
20 1 1 2 19.577 39.154 0.217 15.14 8 31.1 65.6
21 4 2 0 20.021 40.042 0.222 14.4 4 62.3 124.9
22 3 0 2 20.022 40.045 0.222 14.4 4 110.4 392.6
23 3 2 1 20.278 40.556 0.225 14.0 8 101.3 642.7
24 2 1 2 20.342 40.683 0.226 13.9 8 15.6 15.1
25 3 1 2 21.566 43.132 0.239 12.2 8 166.0 1504.0
26 4 0 2 21.742 43.484 0.24 11.98 4 105.8 300.2
27 4 2 1 21.981 43.962 0.243 11.69 8 98.1 503.2
28 6 1 1 22.264 44.528 0.246 11.35 8 15.0 11.4
29 4 1 2 23.193 46.385 0.256 10.35 8 27.8 35.8
30 7 1 0 23.404 46.808 0.258 10.14 4 68.5 106.4
31 5 0 2 23.805 47.609 0.262 9.76 4 64.9 91.9
32 0 2 2 23.817 47.634 0.262 9.75 4 243.7 1295.4
33 1 3 0 23.874 47.748 0.263 9.69 4 89.8 175.0
34 5 2 1 24.028 48.055 0.264 9.55 8 7.0 2.1
35 1 2 2 24.038 48.075 0.264 9.55 8 21.6 20.0
36 6 2 0 24.677 49.355 0.271 8.99 4 246.0 1217.3
37 2 2 2 24.691 49.381 0.271 8.98 8 43.5 76.1
38 7 1 1 25.153 50.307 0.276 8.61 8 116.2 519.9
39 5 1 2 25.163 50.326 0.276 8.6 8 39.5 60.1
40 8 0 0 25.306 50.613 0.277 8.49 2 14.6 2.0
41 3 3 0 25.596 51.192 0.28 8.27 4 374.8 2600.6
42 1 3 1 25.599 51.199 0.28 8.27 8 13.5 6.8
43 3 2 2 25.751 51.503 0.282 8.16 8 10.4 4.0
44 6 0 2 26.156 52.311 0.286 7.88 4 409.1 2948.8
45 2 3 1 26.224 52.447 0.287 7.83 8 12.8 5.8
46 6 2 1 26.364 52.728 0.288 7.74 8 340.5 4013.9
47 4 2 2 27.187 54.373 0.297 7.21 8 76.5 188.7
48 3 3 1 27.242 54.483 0.297 7.18 8 75.6 183.6
49 6 1 2 27.429 54.858 0.299 7.07 8 20.2 12.9
50 8 1 1 28.213 56.425 0.307 6.63 8 18.2 9.8
51 1 1 3 28.432 56.864 0.309 6.52 8 78.3 178.6
52 4 3 1 28.625 57.25 0.311 6.42 8 1.8 0.1
53 7 0 2 28.755 57.511 0.312 6.35 4 34.9 17.3
54 5 3 0 28.816 57.633 0.313 6.32 4 68.1 65.5
55 7 2 1 28.951 57.902 0.314 6.25 8 28.1 22.0
56 5 2 2 28.96 57.919 0.314 6.25 8 30.8 26.6
57 2 1 3 29.014 58.029 0.315 6.22 8 76.3 162.2
58 9 1 0 29.943 59.886 0.324 5.8 4 123.4 197.6
59 7 1 2 29.954 59.909 0.324 5.79 8 59.7 92.5
60 3 1 3 29.969 59.938 0.324 5.79 8 314.0 2553.2
61 8 2 0 30.281 60.561 0.327 5.65 4 23.0 6.7
62 5 3 1 30.344 60.687 0.328 5.63 8 16.1 6.5
63 1 3 2 30.352 60.704 0.328 5.63 8 89.5 201.5
64 2 3 2 30.912 61.823 0.333 5.4 8 32.9 26.1
65 6 2 2 31.038 62.076 0.335 5.35 8 198.2 940.6
66 4 1 3 31.275 62.55 0.337 5.26 8 43.7 45.0
67 9 1 1 31.437 62.874 0.339 5.2 8 311.8 2264.3
68 8 0 2 31.58 63.161 0.34 5.15 4 46.4 24.8
69 8 2 1 31.765 63.53 0.342 5.09 8 36.7 30.7
70 0 2 3 31.787 63.575 0.342 5.08 4 343.7 1342.6
71 3 3 2 31.832 63.664 0.342 5.06 8 328.9 2451.7
72 1 2 3 31.97 63.939 0.344 5.02 8 58.8 77.7
73 10 0 0 32.298 64.596 0.347 4.91 2 126.8 88.2
74 0 4 0 32.338 64.677 0.347 4.89 2 166.8 152.3
75 6 3 1 32.369 64.737 0.348 4.88 8 20.6 9.3
76 2 2 3 32.514 65.027 0.349 4.84 8 62.2 83.8
77 8 1 2 32.718 65.435 0.351 4.77 8 29.4 18.5
78 5 1 3 32.911 65.821 0.353 4.71 8 51.1 55.0
79 2 4 0 33.058 66.116 0.354 4.67 4 26.9 7.5
80 4 3 2 33.096 66.192 0.354 4.66 8 46.0 44.1
81 7 3 0 33.264 66.528 0.356 4.61 4 127.9 168.7
82 7 2 2 33.396 66.792 0.357 4.57 8 29.9 18.3
83 3 2 3 33.409 66.819 0.357 4.56 8 0.4 0.0
84 0 4 1 33.772 67.545 0.361 4.46 4 331.9 1099.4
85 1 4 1 33.949 67.898 0.363 4.41 8 32.2 20.4
86 2 4 1 34.477 68.954 0.367 4.27 8 65.9 83.0
87 9 0 2 34.621 69.242 0.369 4.24 4 49.3 23.0
88 4 2 3 34.644 69.288 0.369 4.23 8 84.0 133.6
89 7 3 1 34.679 69.357 0.369 4.22 8 29.0 15.9
90 5 3 2 34.687 69.373 0.369 4.22 8 51.9 50.8
91 9 2 1 34.798 69.595 0.37 4.19 8 60.2 68.0
92 10 1 1 34.834 69.668 0.371 4.18 8 20.5 7.9
93 6 1 3 34.855 69.71 0.371 4.18 8 12.0 2.7
94 4 4 0 35.172 70.344 0.374 4.1 4 29.8 8.1
95 3 4 1 35.348 70.697 0.376 4.06 8 23.6 10.1
96 9 1 2 35.709 71.418 0.379 3.98 8 154.9 427.4
97 8 2 2 36.018 72.036 0.382 3.92 8 19.3 6.5
98 5 2 3 36.203 72.405 0.383 3.88 8 50.0 43.3
99 4 4 1 36.553 73.106 0.387 3.81 8 106.9 194.6
100 6 3 2 36.587 73.174 0.387 3.8 8 13.7 3.2
101 10 2 0 36.693 73.386 0.388 3.78 4 92.0 71.6
102 11 1 0 37.069 74.138 0.391 3.71 4 1.2 0.0
103 7 1 3 37.092 74.184 0.391 3.7 8 106.4 187.5
104 0 0 4 37.235 74.471 0.393 3.68 2 266.6 292.3
105 8 3 1 37.26 74.521 0.393 3.67 8 1.2 0.0
106 1 0 4 37.405 74.81 0.394 3.65 4 73.5 44.1
107 1 3 3 37.451 74.901 0.395 3.64 8 14.9 3.6
108 10 0 2 37.882 75.763 0.399 3.56 4 143.8 164.9
109 2 0 4 37.912 75.825 0.399 3.56 4 55.1 24.1
110 0 4 2 37.919 75.838 0.399 3.56 4 52.3 21.8
111 2 3 3 37.958 75.915 0.399 3.55 8 6.2 0.6
112 10 2 1 38.052 76.104 0.4 3.54 8 106.8 180.5
113 6 2 3 38.072 76.145 0.4 3.53 8 178.5 503.6
114 5 4 1 38.08 76.16 0.4 3.53 8 17.5 4.8
115 1 4 2 38.088 76.175 0.4 3.53 8 5.6 0.5
116 11 1 1 38.423 76.847 0.403 3.48 8 23.0 8.2
117 1 1 4 38.462 76.923 0.404 3.47 8 50.6 39.7
118 6 4 0 38.582 77.164 0.405 3.45 4 19.9 3.1
119 2 4 2 38.592 77.184 0.405 3.45 8 16.9 4.4
120 3 0 4 38.753 77.506 0.406 3.43 4 45.2 15.6
121 9 3 0 38.775 77.55 0.407 3.42 4 287.7 634.0
122 7 3 2 38.785 77.57 0.407 3.42 8 113.3 196.5
123 3 3 3 38.798 77.596 0.407 3.42 8 49.4 37.3
124 9 2 2 38.899 77.798 0.408 3.4 8 12.9 2.5
125 10 1 2 38.934 77.868 0.408 3.4 8 6.2 0.6
126 2 1 4 38.964 77.929 0.408 3.39 8 25.7 10.1
127 3 4 2 39.428 78.856 0.412 3.33 8 55.5 45.8
128 8 1 3 39.614 79.229 0.414 3.3 8 44.3 29.0
129 3 1 4 39.798 79.597 0.415 3.28 8 128.1 240.8
130 12 0 0 39.88 79.761 0.416 3.27 2 348.6 444.5
131 6 4 1 39.92 79.84 0.417 3.26 8 283.9 1177.9
132 4 0 4 39.921 79.842 0.417 3.26 4 103.0 77.5
133 4 3 3 39.965 79.931 0.417 3.26 8 22.8 7.6
134 9 3 1 40.111 80.223 0.418 3.24 8 46.9 31.9
135 7 2 3 40.244 80.489 0.419 3.22 8 29.3 12.4
136 4 4 2 40.591 81.182 0.422 3.18 8 21.2 6.4
137 4 1 4 40.959 81.917 0.426 3.14 8 36.5 18.8
138 8 3 2 41.277 82.554 0.428 3.11 8 52.3 38.1
139 11 0 2 41.38 82.76 0.429 3.1 4 28.6 5.7
140 5 0 4 41.41 82.82 0.429 3.1 4 71.3 35.2
141 0 2 4 41.419 82.839 0.429 3.09 4 175.3 212.6
142 5 3 3 41.455 82.909 0.43 3.09 8 9.9 1.4
143 11 2 1 41.547 83.093 0.431 3.08 8 33.6 15.5
144 1 2 4 41.584 83.168 0.431 3.08 8 49.8 34.2
145 10 2 2 42.048 84.096 0.435 3.03 8 69.6 65.7
146 7 4 1 42.068 84.136 0.435 3.03 8 1.4 0.0
147 5 4 2 42.075 84.151 0.435 3.03 8 19.3 5.1
148 2 2 4 42.078 84.156 0.435 3.03 8 36.5 18.0
149 1 5 0 42.127 84.254 0.435 3.03 4 61.7 25.8
150 12 1 1 42.239 84.478 0.436 3.02 8 24.2 7.9
151 11 1 2 42.411 84.822 0.438 3.0 8 1.7 0.0
152 9 1 3 42.423 84.847 0.438 3.0 8 238.7 765.0
153 5 1 4 42.441 84.882 0.438 3.0 8 2.8 0.1
154 8 2 3 42.718 85.435 0.44 2.98 8 11.7 1.8
155 3 2 4 42.899 85.798 0.442 2.96 8 12.9 2.2
156 8 4 0 43.214 86.429 0.444 2.94 4 3.9 0.1
157 6 0 4 43.218 86.436 0.444 2.94 4 308.3 624.9
158 10 3 1 43.242 86.484 0.445 2.94 8 3.4 0.2
159 6 3 3 43.262 86.524 0.445 2.93 8 2.8 0.1
160 3 5 0 43.44 86.88 0.446 2.92 4 210.7 290.2
161 1 5 1 43.442 86.885 0.446 2.92 8 60.2 47.4
162 6 4 2 43.88 87.759 0.45 2.89 8 98.6 125.9
163 2 5 1 43.934 87.867 0.45 2.89 8 22.3 6.4
164 12 2 0 44.006 88.012 0.451 2.88 4 164.9 175.5
165 4 2 4 44.046 88.092 0.451 2.88 8 54.1 37.8
166 9 3 2 44.068 88.137 0.451 2.88 8 282.5 1028.2
167 6 1 4 44.244 88.487 0.453 2.87 8 7.4 0.7
168 8 4 1 44.527 89.053 0.455 2.85 8 32.9 13.8
169 0 4 3 44.547 89.093 0.455 2.85 4 253.9 411.4
170 1 4 3 44.71 89.42 0.457 2.84 8 48.7 30.2
171 3 5 1 44.752 89.503 0.457 2.84 8 190.1 459.4
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 2 0 0 6.135 12.269 7.208 2175.7 11.7 11.9 5.6
2 1 1 0 8.28 16.56 5.34884 657.2 3.5 3.6 5.6
3 3 1 0 12.049 24.099 3.68988 7270.3 39.1 39.3 5.6
4 4 0 0 12.341 24.682 3.604 1077.0 5.8 5.8 5.6
5 3 1 1 14.94 29.879 2.98787 18575.4 100.0 100.0 5.6
6 0 2 0 15.513 31.026 2.88 1653.7 8.9 8.9 5.6
7 0 0 2 17.611 35.221 2.546 2713.9 14.6 14.5 5.7
8 0 2 1 17.895 35.79 2.50682 3073.5 16.5 16.5 5.7
9 6 0 0 18.699 37.398 2.40267 1852.2 10.0 9.9 5.7
10 2 2 1 18.985 37.971 2.36771 265.3 1.4 1.4 5.7
11 5 1 1 19.565 39.13 2.30019 204.6 1.1 1.1 5.7
12 3 0 2 20.022 40.045 2.24974 517.5 2.8 2.8 5.7
13 3 2 1 20.278 40.556 2.22257 642.7 3.5 3.4 5.7
14 3 1 2 21.566 43.132 2.09557 1504.0 8.1 8.0 5.7
15 4 0 2 21.742 43.484 2.07946 300.2 1.6 1.6 5.7
16 4 2 1 21.981 43.962 2.05794 503.2 2.7 2.7 5.7
17 0 2 2 23.817 47.634 1.9075 1387.3 7.5 7.3 5.7
18 6 2 0 24.677 49.355 1.84494 1293.3 7.0 6.8 5.7
19 7 1 1 25.153 50.307 1.81224 580.0 3.1 3.1 5.8
20 3 3 0 25.596 51.192 1.78295 2607.3 14.0 13.7 5.8
21 6 0 2 26.156 52.311 1.74742 2948.8 15.9 15.5 5.8
22 6 2 1 26.364 52.728 1.73459 4013.9 21.6 21.1 5.8
23 4 2 2 27.187 54.373 1.68592 188.7 1.0 1.0 5.8
24 3 1 3 29.969 59.938 1.54201 2843.3 15.3 14.8 5.8
25 1 3 2 30.352 60.704 1.52437 208.0 1.1 1.1 5.8
26 6 2 2 31.038 62.076 1.49394 940.6 5.1 4.9 5.8
27 9 1 1 31.437 62.874 1.47688 2264.3 12.2 11.7 5.9
28 0 2 3 31.787 63.575 1.46228 1373.2 7.4 7.1 5.9
29 3 3 2 31.832 63.664 1.46045 2451.7 13.2 12.7 5.9
30 0 4 1 33.772 67.545 1.38566 1099.4 5.9 5.7 5.9
31 9 1 2 35.709 71.418 1.31971 427.4 2.3 2.2 5.9
32 4 4 1 36.553 73.106 1.29336 194.6 1.0 1.0 6.0
33 7 1 3 37.092 74.184 1.2772 187.5 1.0 1.0 6.0
34 0 0 4 37.235 74.471 1.273 292.3 1.6 1.5 6.0
35 6 2 3 38.072 76.145 1.24912 688.9 3.7 3.5 6.0
36 9 3 0 38.775 77.55 1.22996 883.4 4.8 4.5 6.0
37 3 1 4 39.798 79.597 1.2034 240.8 1.3 1.2 6.0
38 12 0 0 39.88 79.761 1.20133 444.5 2.4 2.2 6.0
39 6 4 1 39.92 79.84 1.20034 1255.4 6.8 6.3 6.0
40 0 2 4 41.419 82.839 1.16433 253.5 1.4 1.3 6.1
41 9 1 3 42.423 84.847 1.14183 765.1 4.1 3.8 6.1
42 6 0 4 43.218 86.436 1.12487 625.0 3.4 3.1 6.1
43 3 5 0 43.44 86.88 1.12026 337.7 1.8 1.7 6.1
44 9 3 2 44.068 88.137 1.1075 1066.0 5.7 5.2 6.2
45 0 4 3 44.547 89.093 1.09806 425.2 2.3 2.1 6.2
46 3 5 1 44.752 89.503 1.09409 459.4 2.5 2.3 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)
|