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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TANCAITE-(CE)
1, DF
Fe'''Ce[MoO(4)](3).3H(2)O
Cubic P m3m Z = 1
R =0.038 NR =192
7 .3 .25
Ref.Str.:
Bonaccorsi E., Orlandi, P. (2020)
* Eur. J. Mineral., 32(3), 347-354, doi:10.5194/ejm-32-347-2020
L: $Fe3+1.03 Ce0.46 La0.23 Nd0.16 Pr0.05 Sm0.01 U0.01 Th0.07
Mo2.96 Si0.04 O15 H6$
R: IMA2009-097. Locality - Su Seinargiu, Sarroch (CA), Sardinia, Italy.
The coordinate Y of pos.5 has been corrected (in original y=0.129). N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.87 alpha = 90.0
b = 6.87 beta = 90.0
c = 6.87 gamma = 90.0
Unit cell volume (cub. angs.) = 324.24
Molar volume ( cub.cm/mol.) = 195.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Fe = 1.00
2 0.5 0.5 0.5 0.0 Ce = 1.00
3 0.8623 0.5 0.0 0.0 Mo = 0.25, Mo = 0.0
4 0.658 0.5 0.836 0.0 O = 0.25, O = 0.0
5 0.0 0.29 0.0 0.0 O = 1.00
6 0.764 0.5 0.764 0.0 H(2)O = 0.25, H(2)O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.5 0.5 0.5
3 3 0.8623 0.5 0.0
4 4 0.658 0.5 0.836
5 5 0.0 0.29 0.0
6 6 0.764 0.5 0.764
7 3 0.5 0.8623 0.0
8 3 0.1377 0.5 0.0
9 3 0.5 0.1377 0.0
10 4 0.5 0.658 0.836
11 4 0.342 0.5 0.836
12 4 0.5 0.342 0.836
13 5 0.71 0.0 0.0
14 5 0.0 0.71 0.0
15 5 0.29 0.0 0.0
16 6 0.5 0.764 0.764
17 6 0.236 0.5 0.764
18 6 0.5 0.236 0.764
19 4 0.342 0.5 0.164
20 6 0.236 0.5 0.236
21 4 0.5 0.342 0.164
22 4 0.658 0.5 0.164
23 4 0.5 0.658 0.164
24 6 0.5 0.236 0.236
25 6 0.764 0.5 0.236
26 6 0.5 0.764 0.236
27 3 0.5 0.0 0.8623
28 3 0.0 0.8623 0.5
29 4 0.5 0.836 0.658
30 4 0.836 0.658 0.5
31 5 0.0 0.0 0.29
32 6 0.764 0.764 0.5
33 3 0.8623 0.0 0.5
34 3 0.0 0.5 0.8623
35 3 0.5 0.0 0.1377
36 3 0.0 0.1377 0.5
37 3 0.1377 0.0 0.5
38 3 0.0 0.5 0.1377
39 4 0.658 0.836 0.5
40 4 0.836 0.5 0.658
41 4 0.5 0.836 0.342
42 4 0.836 0.342 0.5
43 4 0.342 0.836 0.5
44 4 0.836 0.5 0.342
45 5 0.0 0.0 0.71
46 6 0.764 0.236 0.5
47 6 0.236 0.764 0.5
48 4 0.5 0.164 0.342
49 4 0.164 0.342 0.5
50 6 0.236 0.236 0.5
51 4 0.342 0.164 0.5
52 4 0.164 0.5 0.342
53 4 0.5 0.164 0.658
54 4 0.164 0.658 0.5
55 4 0.658 0.164 0.5
56 4 0.164 0.5 0.658
X-ray density (g/cm cub.) = 3.74
MU (1/cm) = 744.222 Mass attenuation coefficient (cm**2/g) = 199.182
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.76 6
1.9923 5
1.9923 5
1.9923 5
1.9923 5
1.9923 5
1.9923 5
2 Ce 3.024 36
2.5508 4
2.5649 6
2.5508 4
2.5508 4
2.5508 4
2.5649 6
2.5649 6
2.5649 6
2.5508 4
2.5649 6
2.5508 4
2.5508 4
2.5508 4
2.5649 6
2.5649 6
2.5649 6
2.5508 4
2.5508 4
2.5649 6
2.5508 4
2.5508 4
2.5508 4
2.5508 4
2.5508 4
2.5508 4
2.5649 6
2.5649 6
2.5508 4
2.5508 4
2.5649 6
2.5508 4
2.5508 4
2.5508 4
2.5508 4
2.5508 4
2.5508 4
3 Mo ,Mo 2.616 8
1.7998 4
1.7252 5
1.7563 6
1.7252 5
1.7998 4
1.7563 6
2.3565 4
2.3565 4
4 O ,O 3.432 23
2.9784 5
0.8803 6
1.5351 4
2.1709 4
1.5351 4
2.9784 5
2.1708 6
2.941 6
2.1708 6
3.129 4
2.7266 4
2.2534 4
2.7266 4
2.8429 6
2.8288 4
2.8288 4
3.0246 6
3.2645 4
1.7294 4
2.8288 4
3.0246 6
2.8288 4
3.2645 4
5 O 3.432 17
2.9784 4
2.709 6
2.9784 4
2.8175 5
2.8854 5
2.8175 5
2.709 6
2.9784 4
2.709 6
2.9784 4
2.709 6
2.8175 5
2.9784 4
2.9784 4
2.8175 5
2.9784 4
2.9784 4
6 H(2)O,H(2)O 3.6 26
0.8803 4
2.709 5
2.1708 4
2.941 4
2.1708 4
2.709 5
2.5649 6
3.2426 6
2.5649 6
3.4669 4
2.8429 4
3.4669 4
3.2426 6
3.0246 4
2.1708 4
2.5649 6
3.0246 4
0.8803 4
2.1708 4
2.941 4
2.5649 6
3.4669 4
3.0246 4
3.4669 4
3.0246 4
2.8429 4
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 1 0 0 7.481 14.962 0.073 115.03 6 0.3 0.1
2 1 1 0 10.61 21.221 0.103 56.09 12 40.3 1040.5
3 1 1 1 13.033 26.066 0.126 36.47 8 99.8 2762.1
4 2 0 0 15.094 30.187 0.146 26.69 6 148.4 3353.7
5 2 1 0 16.926 33.851 0.163 20.84 24 5.6 15.1
6 1 1 2 18.598 37.195 0.178 16.96 24 54.6 1153.3
7 2 2 0 21.608 43.216 0.206 12.14 12 66.7 617.3
8 2 2 1 22.991 45.983 0.218 10.56 24 33.6 271.7
9 3 0 0 22.991 45.983 0.218 10.56 6 43.5 113.9
10 3 1 0 24.313 48.626 0.23 9.3 24 52.8 591.6
11 1 1 3 25.583 51.166 0.241 8.28 24 44.3 371.0
12 2 2 2 26.809 53.618 0.252 7.45 8 40.8 94.5
13 3 2 0 27.998 55.995 0.262 6.75 24 34.4 181.9
14 3 2 1 29.154 58.308 0.272 6.16 48 64.0 1151.4
15 4 0 0 31.385 62.771 0.291 5.22 6 119.4 424.9
16 2 2 3 32.467 64.935 0.3 4.85 24 60.3 402.4
17 4 1 0 32.467 64.935 0.3 4.85 24 7.2 5.7
18 1 1 4 33.531 67.061 0.309 4.53 24 80.5 669.9
19 3 3 0 33.531 67.061 0.309 4.53 12 41.5 88.9
20 3 3 1 34.577 69.155 0.317 4.25 24 14.5 20.4
21 4 2 0 35.61 71.22 0.325 4.0 24 47.1 203.0
22 4 2 1 36.63 73.26 0.334 3.79 48 8.0 11.0
23 3 3 2 37.639 75.278 0.341 3.6 24 52.9 230.6
24 2 2 4 39.631 79.261 0.357 3.3 24 12.7 12.2
25 4 3 0 40.616 81.233 0.364 3.18 24 29.5 63.4
26 5 0 0 40.616 81.233 0.364 3.18 6 30.7 17.1
27 4 3 1 41.597 83.193 0.371 3.08 48 85.4 1023.7
28 5 1 0 41.597 83.193 0.371 3.08 24 20.9 30.8
29 1 1 5 42.573 85.146 0.378 2.99 24 50.4 173.6
30 3 3 3 42.573 85.146 0.378 2.99 8 74.8 127.1
31 4 3 2 44.518 89.037 0.392 2.85 48 39.2 200.0
32 5 2 0 44.518 89.037 0.392 2.85 24 29.8 57.8
33 5 2 1 45.49 90.979 0.399 2.81 48 41.0 215.5
34 4 4 0 47.435 94.87 0.412 2.74 12 41.5 53.9
35 2 2 5 48.411 96.823 0.418 2.73 24 52.1 169.0
36 4 4 1 48.411 96.823 0.418 2.73 24 5.1 1.6
37 3 3 4 49.392 98.784 0.424 2.73 24 76.0 359.4
38 5 3 0 49.392 98.784 0.424 2.73 24 28.2 49.6
39 5 3 1 50.377 100.755 0.431 2.73 48 13.3 22.2
40 4 4 2 51.369 102.739 0.437 2.75 24 1.6 0.2
41 6 0 0 51.369 102.739 0.437 2.75 6 128.8 260.6
42 6 1 0 52.369 104.739 0.443 2.78 24 4.9 1.5
43 1 1 6 53.379 106.757 0.449 2.82 24 31.4 63.3
44 5 3 2 53.379 106.757 0.449 2.82 48 45.6 267.5
45 6 2 0 55.431 110.862 0.46 2.93 24 73.0 356.4
46 4 4 3 56.478 112.956 0.466 3.0 24 35.4 85.9
47 5 4 0 56.478 112.956 0.466 3.0 24 22.9 35.9
48 6 2 1 56.478 112.956 0.466 3.0 48 12.0 19.6
49 5 4 1 57.541 115.083 0.472 3.09 48 60.8 521.7
50 3 3 5 58.624 117.247 0.477 3.19 24 30.6 68.0
51 2 2 6 59.727 119.455 0.483 3.3 24 41.3 128.7
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 1 1 0 10.61 21.221 4.85782 1040.5 31.0 31.2 5.6
2 1 1 1 13.033 26.066 3.9664 2762.1 82.4 82.6 5.6
3 2 0 0 15.094 30.187 3.435 3353.7 100.0 100.0 5.6
4 1 1 2 18.598 37.195 2.80467 1153.3 34.4 34.2 5.7
5 2 2 0 21.608 43.216 2.42891 617.3 18.4 18.2 5.7
6 2 2 1 22.991 45.983 2.29 385.6 11.5 11.3 5.7
7 3 1 0 24.313 48.626 2.17248 591.6 17.6 17.3 5.7
8 1 1 3 25.583 51.166 2.07138 371.0 11.1 10.8 5.8
9 2 2 2 26.809 53.618 1.9832 94.5 2.8 2.8 5.8
10 3 2 0 27.998 55.995 1.9054 181.9 5.4 5.3 5.8
11 3 2 1 29.154 58.308 1.83608 1151.4 34.3 33.3 5.8
12 4 0 0 31.385 62.771 1.7175 424.9 12.7 12.2 5.9
13 2 2 3 32.467 64.935 1.66622 408.2 12.2 11.7 5.9
14 1 1 4 33.531 67.061 1.61927 758.9 22.6 21.6 5.9
15 4 2 0 35.61 71.22 1.53618 203.0 6.1 5.7 5.9
16 3 3 2 37.639 75.278 1.46469 230.6 6.9 6.5 6.0
17 4 3 0 40.616 81.233 1.374 80.5 2.4 2.2 6.1
18 4 3 1 41.597 83.193 1.34732 1054.5 31.4 29.1 6.1
19 1 1 5 42.573 85.146 1.32213 300.7 9.0 8.3 6.1
20 4 3 2 44.518 89.037 1.27573 257.8 7.7 7.0 6.2
21 5 2 1 45.49 90.979 1.25428 215.5 6.4 5.8 6.2
22 4 4 0 47.435 94.87 1.21446 53.9 1.6 1.4 6.3
23 2 2 5 48.411 96.823 1.19591 170.6 5.1 4.5 6.3
24 3 3 4 49.392 98.784 1.1782 409.0 12.2 10.8 6.4
25 6 0 0 51.369 102.739 1.145 260.6 7.8 6.8 6.5
26 5 3 2 53.379 106.757 1.11446 330.8 9.9 8.4 6.6
27 6 2 0 55.431 110.862 1.08624 356.4 10.6 8.9 6.7
28 4 4 3 56.478 112.956 1.07291 141.4 4.2 3.5 6.8
29 5 4 1 57.541 115.083 1.06006 521.7 15.6 12.8 6.9
30 3 3 5 58.624 117.247 1.04767 68.0 2.0 1.6 7.0
31 2 2 6 59.727 119.455 1.03569 128.7 3.8 3.1 7.1
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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