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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FERRUCCITE
1, t-ferruccite, f-ferruccite
NaBF(4)
Orthorhombic C mcm Z = 4
Cmcm
19 .3 .1990
Ref.Str.:
G.Brunton (1968)
* Acta Cryst., B24, 1703-1704
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.8368 alpha = 90.0
b = 6.2619 beta = 90.0
c = 6.7916 gamma = 90.0
Unit cell volume (cub. angs.) = 290.76
Molar volume ( cub.cm/mol.) = 43.78
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.6552 0.25 0.0 Na = 1.00
2 0.0 0.1608 0.25 0.0 B = 1.00
3 0.0 0.292 0.0846 0.0 F = 1.00
4 0.1644 0.0312 0.25 0.0 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.6552 0.25
2 2 0.0 0.1608 0.25
3 3 0.0 0.292 0.0846
4 4 0.1644 0.0312 0.25
5 1 0.0 0.3448 0.75
6 2 0.0 0.8392 0.75
7 3 0.0 0.708 0.5846
8 4 0.8356 0.9688 0.75
9 4 0.8356 0.0312 0.25
10 4 0.1644 0.9688 0.75
11 3 0.0 0.292 0.4154
12 3 0.0 0.708 0.9154
13 1 0.5 0.8448 0.75
14 2 0.5 0.3392 0.75
15 3 0.5 0.208 0.5846
16 4 0.3356 0.4688 0.75
17 1 0.5 0.1552 0.25
18 2 0.5 0.6608 0.25
19 3 0.5 0.792 0.0846
20 4 0.6644 0.5312 0.25
21 4 0.6644 0.4688 0.75
22 4 0.3356 0.5312 0.25
23 3 0.5 0.208 0.9154
24 3 0.5 0.792 0.4154
X-ray density (g/cm cub.) = 2.51
MU (1/cm) = 44.854 Mass attenuation coefficient (cm**2/g) = 17.889
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.772 8
2.5366 3
2.609 4
2.2964 3
2.609 4
2.5366 3
2.2964 3
2.4223 4
2.4223 4
2 B 1.836 4
1.3917 3
1.3863 4
1.3863 4
1.3917 3
3 F 3.192 6
2.2786 4
2.2786 4
2.2467 3
2.8472 3
2.9614 4
2.9614 4
4 F 3.192 5
2.2786 3
2.2479 4
2.2786 3
2.9614 3
2.9614 3
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 1 0 9.602 19.205 0.108 68.95 4 2.5 2.0
2 1 1 1 11.637 23.274 0.131 46.27 8 18.4 148.2
3 2 0 0 13.022 26.045 0.146 36.53 2 82.6 590.2
4 0 0 2 13.111 26.221 0.147 36.01 2 81.8 569.9
5 0 2 0 14.242 28.484 0.16 30.21 2 15.3 16.8
6 0 2 1 15.718 31.436 0.176 24.46 4 50.8 298.2
7 1 1 2 16.354 32.707 0.183 22.45 8 22.3 105.3
8 2 0 2 18.647 37.293 0.208 16.86 4 7.1 4.1
9 2 2 0 19.489 38.977 0.217 15.29 4 84.3 514.6
10 0 2 2 19.55 39.101 0.217 15.18 4 53.1 202.5
11 2 2 1 20.632 41.265 0.229 13.47 8 16.8 36.0
12 3 1 0 21.081 42.162 0.233 12.84 4 74.4 336.5
13 3 1 1 22.157 44.314 0.245 11.48 8 3.9 1.7
14 1 1 3 22.268 44.536 0.246 11.35 8 59.6 381.1
15 1 3 0 22.696 45.393 0.25 10.87 4 75.1 290.3
16 1 3 1 23.714 47.428 0.261 9.84 8 8.9 7.3
17 2 2 2 23.793 47.585 0.262 9.77 8 15.9 23.5
18 0 2 3 24.827 49.654 0.273 8.87 4 74.6 233.7
19 3 1 2 25.166 50.332 0.276 8.6 8 49.6 200.2
20 1 3 2 26.589 53.178 0.291 7.59 8 23.3 38.9
21 4 0 0 26.786 53.573 0.293 7.46 2 55.6 54.5
22 0 0 4 26.979 53.958 0.294 7.34 2 56.2 54.8
23 2 2 3 28.458 56.917 0.309 6.5 8 45.4 127.1
24 1 1 4 28.905 57.81 0.314 6.28 8 14.0 11.7
25 0 4 0 29.475 58.95 0.319 6.01 2 22.2 7.0
26 3 1 3 29.678 59.356 0.321 5.91 8 60.5 204.5
27 3 3 0 30.028 60.057 0.325 5.76 4 13.9 5.3
28 4 0 2 30.3 60.601 0.328 5.65 4 5.2 0.7
29 0 4 1 30.328 60.655 0.328 5.64 4 19.3 9.9
30 2 0 4 30.434 60.868 0.329 5.59 4 3.9 0.4
31 3 3 1 30.872 61.744 0.333 5.42 8 38.7 76.7
32 4 2 0 30.894 61.787 0.333 5.41 4 63.9 104.5
33 1 3 3 30.96 61.92 0.334 5.38 8 31.9 51.7
34 0 2 4 31.07 62.139 0.335 5.34 4 38.2 36.9
35 4 2 1 31.724 63.447 0.341 5.1 8 13.6 8.9
36 2 4 0 32.764 65.529 0.351 4.76 4 17.2 6.6
37 0 4 2 32.807 65.614 0.352 4.74 4 6.2 0.9
38 3 3 2 33.328 66.657 0.357 4.59 8 23.8 24.6
39 2 4 1 33.569 67.138 0.359 4.52 8 18.9 15.3
40 4 2 2 34.147 68.294 0.364 4.36 8 15.1 9.3
41 2 2 4 34.272 68.545 0.366 4.33 8 11.5 5.4
42 5 1 0 35.212 70.425 0.374 4.09 4 4.1 0.3
43 3 1 4 35.377 70.754 0.376 4.06 8 37.3 53.4
44 2 4 2 35.93 71.86 0.381 3.93 8 40.0 59.5
45 5 1 1 35.991 71.982 0.381 3.92 8 5.0 0.9
46 1 1 5 36.236 72.471 0.384 3.87 8 4.2 0.6
47 1 3 4 36.553 73.105 0.387 3.81 8 17.4 10.9
48 0 4 3 36.743 73.486 0.388 3.77 4 26.4 12.4
49 3 3 3 37.239 74.478 0.393 3.68 8 0.5 0.0
50 4 2 3 38.021 76.042 0.4 3.54 8 36.0 43.3
51 0 2 5 38.181 76.362 0.401 3.51 4 31.4 16.4
52 5 1 2 38.288 76.577 0.402 3.5 8 8.0 2.1
53 1 5 0 38.703 77.407 0.406 3.43 4 22.0 7.9
54 1 5 1 39.456 78.913 0.413 3.33 8 31.6 31.3
55 2 4 3 39.737 79.473 0.415 3.29 8 55.6 96.2
56 4 0 4 39.752 79.504 0.415 3.29 4 3.4 0.2
57 2 2 5 41.143 82.286 0.427 3.12 8 13.6 5.5
58 1 5 2 41.695 83.389 0.432 3.07 8 20.0 11.7
59 4 4 0 41.854 83.708 0.433 3.05 4 16.2 3.8
60 0 4 4 42.011 84.021 0.434 3.04 4 6.6 0.6
61 5 1 3 42.029 84.059 0.435 3.04 8 36.1 37.5
62 3 1 5 42.186 84.371 0.436 3.02 8 4.5 0.6
63 5 3 0 42.334 84.667 0.437 3.01 4 43.4 26.8
64 3 3 4 42.49 84.979 0.438 3.0 8 19.7 11.0
65 6 0 0 42.532 85.064 0.439 2.99 2 82.0 47.6
66 4 4 1 42.595 85.189 0.439 2.99 8 17.7 8.8
67 0 0 6 42.883 85.765 0.442 2.96 2 81.5 46.6
68 5 3 1 43.073 86.146 0.443 2.95 8 6.7 1.3
69 4 2 4 43.248 86.496 0.445 2.94 8 11.7 3.8
70 1 3 5 43.307 86.613 0.445 2.93 8 4.8 0.6
71 1 1 6 44.479 88.958 0.455 2.86 8 1.3 0.0
72 3 5 0 44.572 89.144 0.456 2.85 4 41.3 23.0
73 4 4 2 44.809 89.617 0.457 2.84 8 34.7 32.3
74 2 4 4 44.925 89.85 0.458 2.83 8 33.8 30.6
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 1 1 11.637 23.274 3.81867 148.2 25.1 25.2 5.6
2 2 0 0 13.022 26.045 3.4184 590.2 100.0 100.0 5.6
3 0 0 2 13.111 26.221 3.3958 569.9 96.6 96.5 5.6
4 0 2 0 14.242 28.484 3.13095 16.8 2.8 2.8 5.6
5 0 2 1 15.718 31.436 2.84335 298.2 50.5 50.3 5.6
6 1 1 2 16.354 32.707 2.73571 105.3 17.8 17.7 5.6
7 2 2 0 19.489 38.977 2.30886 514.6 87.2 86.2 5.7
8 0 2 2 19.55 39.101 2.30186 202.5 34.3 33.9 5.7
9 2 2 1 20.632 41.265 2.186 36.0 6.1 6.0 5.7
10 3 1 0 21.081 42.162 2.14152 336.5 57.0 56.2 5.7
11 1 1 3 22.268 44.536 2.03272 381.1 64.6 63.5 5.7
12 1 3 0 22.696 45.393 1.99633 290.3 49.2 48.3 5.7
13 1 3 1 23.714 47.428 1.9153 7.3 1.2 1.2 5.7
14 2 2 2 23.793 47.585 1.90933 23.5 4.0 3.9 5.7
15 0 2 3 24.827 49.654 1.83454 233.7 39.6 38.7 5.7
16 3 1 2 25.166 50.332 1.8114 200.2 33.9 33.1 5.8
17 1 3 2 26.589 53.178 1.72097 38.9 6.6 6.4 5.8
18 4 0 0 26.786 53.573 1.7092 54.5 9.2 9.0 5.8
19 0 0 4 26.979 53.958 1.6979 54.8 9.3 9.0 5.8
20 2 2 3 28.458 56.917 1.61647 127.1 21.5 20.8 5.8
21 1 1 4 28.905 57.81 1.59359 11.7 2.0 1.9 5.8
22 0 4 0 29.475 58.95 1.56547 7.0 1.2 1.2 5.8
23 3 1 3 29.678 59.356 1.55574 204.5 34.7 33.4 5.8
24 0 4 1 30.328 60.655 1.52547 9.9 1.7 1.6 5.8
25 4 2 0 30.894 61.787 1.50022 181.2 30.7 29.5 5.8
26 1 3 3 30.96 61.92 1.49732 51.7 8.8 8.4 5.8
27 0 2 4 31.07 62.139 1.49256 36.9 6.3 6.0 5.8
28 4 2 1 31.724 63.447 1.4649 8.9 1.5 1.4 5.9
29 2 4 0 32.764 65.529 1.42332 6.6 1.1 1.1 5.9
30 3 3 2 33.328 66.657 1.40194 24.6 4.2 4.0 5.9
31 2 4 1 33.569 67.138 1.39306 15.3 2.6 2.5 5.9
32 4 2 2 34.147 68.294 1.37226 9.3 1.6 1.5 5.9
33 3 1 4 35.377 70.754 1.33047 53.4 9.1 8.6 5.9
34 2 4 2 35.93 71.86 1.31268 59.5 10.1 9.5 5.9
35 1 3 4 36.553 73.105 1.29337 10.9 1.9 1.7 6.0
36 0 4 3 36.743 73.486 1.2876 12.4 2.1 2.0 6.0
37 4 2 3 38.021 76.042 1.25055 43.3 7.3 6.9 6.0
38 0 2 5 38.181 76.362 1.24611 16.4 2.8 2.6 6.0
39 1 5 0 38.703 77.407 1.23188 7.9 1.3 1.2 6.0
40 1 5 1 39.456 78.913 1.2121 31.3 5.3 4.9 6.0
41 2 4 3 39.737 79.473 1.20496 96.3 16.3 15.2 6.0
42 1 5 2 41.695 83.389 1.15804 11.7 2.0 1.8 6.1
43 5 1 3 42.029 84.059 1.15051 37.5 6.4 5.9 6.1
44 5 3 0 42.334 84.667 1.14379 26.8 4.5 4.2 6.1
45 3 3 4 42.49 84.979 1.14038 11.0 1.9 1.7 6.1
46 6 0 0 42.532 85.064 1.13947 47.6 8.1 7.4 6.1
47 4 4 1 42.595 85.189 1.13811 8.8 1.5 1.4 6.1
48 0 0 6 42.883 85.765 1.13193 46.6 7.9 7.2 6.1
49 3 5 0 44.572 89.144 1.09757 23.0 3.9 3.5 6.2
50 4 4 2 44.809 89.617 1.093 32.3 5.5 5.0 6.2
51 2 4 4 44.925 89.85 1.09077 30.6 5.2 4.7 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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