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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OXIDE_GD
1
Gd(2)O(3)
Cubic I a3 Z = 16
Ia3
23 .4 .1904
Ref.Str.:
Hanic F., Khab G., Urusovskaya A., Bagdasarov K. et al. (1984)
* Acta Cryst., B40, 76-82
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.809 alpha = 90.0
b = 10.809 beta = 90.0
c = 10.809 gamma = 90.0
Unit cell volume (cub. angs.) = 1262.86
Molar volume ( cub.cm/mol.) = 47.54
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.25 0.0 Gd = 1.00
2 0.9668 0.0 0.25 0.0 Gd = 1.00
3 0.3902 0.1522 0.3807 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.25
2 2 0.9668 0.0 0.25
3 3 0.3902 0.1522 0.3807
4 1 0.75 0.75 0.75
5 2 0.0332 0.0 0.75
6 3 0.6098 0.8478 0.6193
7 1 0.25 0.75 0.25
8 2 0.5332 0.5 0.25
9 3 0.1098 0.6522 0.3807
10 1 0.75 0.25 0.75
11 2 0.4668 0.5 0.75
12 3 0.8902 0.3478 0.6193
13 1 0.75 0.25 0.25
14 2 0.0332 0.5 0.25
15 3 0.6098 0.3478 0.3807
16 1 0.25 0.75 0.75
17 2 0.9668 0.5 0.75
18 3 0.3902 0.6522 0.6193
19 1 0.75 0.75 0.25
20 2 0.4668 0.0 0.25
21 3 0.8902 0.8478 0.3807
22 1 0.25 0.25 0.75
23 2 0.5332 0.0 0.75
24 3 0.1098 0.1522 0.6193
25 3 0.1098 0.8478 0.8807
26 3 0.8902 0.1522 0.1193
27 3 0.3902 0.3478 0.8807
28 3 0.6098 0.6522 0.1193
29 3 0.8902 0.6522 0.8807
30 3 0.1098 0.3478 0.1193
31 3 0.6098 0.1522 0.8807
32 3 0.3902 0.8478 0.1193
33 2 0.0 0.25 0.9668
34 2 0.25 0.9668 0.0
35 3 0.1522 0.3807 0.3902
36 3 0.3807 0.3902 0.1522
37 2 0.0 0.75 0.0332
38 2 0.75 0.0332 0.0
39 3 0.8478 0.6193 0.6098
40 3 0.6193 0.6098 0.8478
41 2 0.5 0.25 0.5332
42 2 0.25 0.5332 0.5
43 3 0.6522 0.3807 0.1098
44 3 0.3807 0.1098 0.6522
45 2 0.5 0.75 0.4668
46 2 0.75 0.4668 0.5
47 3 0.3478 0.6193 0.8902
48 3 0.6193 0.8902 0.3478
49 2 0.5 0.25 0.0332
50 2 0.25 0.0332 0.5
51 3 0.3478 0.3807 0.6098
52 3 0.3807 0.6098 0.3478
53 2 0.5 0.75 0.9668
54 2 0.75 0.9668 0.5
55 3 0.6522 0.6193 0.3902
56 3 0.6193 0.3902 0.6522
57 2 0.0 0.25 0.4668
58 2 0.25 0.4668 0.0
59 3 0.8478 0.3807 0.8902
60 3 0.3807 0.8902 0.8478
61 2 0.0 0.75 0.5332
62 2 0.75 0.5332 0.0
63 3 0.1522 0.6193 0.1098
64 3 0.6193 0.1098 0.1522
65 3 0.8478 0.8807 0.1098
66 3 0.8807 0.1098 0.8478
67 3 0.1522 0.1193 0.8902
68 3 0.1193 0.8902 0.1522
69 3 0.3478 0.8807 0.3902
70 3 0.8807 0.3902 0.3478
71 3 0.6522 0.1193 0.6098
72 3 0.1193 0.6098 0.6522
73 3 0.6522 0.8807 0.8902
74 3 0.8807 0.8902 0.6522
75 3 0.3478 0.1193 0.1098
76 3 0.1193 0.1098 0.3478
77 3 0.1522 0.8807 0.6098
78 3 0.8807 0.6098 0.1522
79 3 0.8478 0.1193 0.3902
80 3 0.1193 0.3902 0.8478
X-ray density (g/cm cub.) = 7.62
MU (1/cm) = 2833.984 Mass attenuation coefficient (cm**2/g) = 371.725
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Gd 2.76 6
2.3259 3
2.3259 3
2.3259 3
2.3259 3
2.3259 3
2.3259 3
2 Gd 2.76 6
2.3212 3
2.3212 3
2.3694 3
2.2898 3
2.2898 3
2.3694 3
3 O 3.264 5
3.1787 3
2.972 3
2.972 3
2.9851 3
2.9851 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 2 0 0 8.194 16.388 0.093 95.51 6 43.6 68.3
2 1 1 2 10.053 20.106 0.113 62.72 24 182.4 3139.4
3 2 2 0 11.628 23.257 0.131 46.34 12 8.1 2.3
4 2 2 2 14.292 28.584 0.16 29.99 8 1383.5 28794.0
5 1 2 3 15.464 30.929 0.173 25.33 24 85.0 275.3
6 3 2 1 15.464 30.929 0.173 25.33 24 64.5 158.6
7 4 0 0 16.562 33.124 0.185 21.85 6 1051.4 9085.2
8 1 1 4 17.598 35.197 0.196 19.14 24 237.4 1623.5
9 2 4 0 18.584 37.168 0.207 16.98 12 94.0 112.9
10 4 2 0 18.584 37.168 0.207 16.98 12 136.5 238.2
11 3 3 2 19.527 39.054 0.217 15.22 24 234.4 1259.0
12 2 2 4 20.433 40.866 0.227 13.76 24 115.8 277.8
13 1 3 4 21.307 42.615 0.236 12.53 24 265.3 1327.6
14 4 3 1 21.307 42.615 0.236 12.53 24 248.7 1166.2
15 1 2 5 22.975 45.949 0.253 10.58 24 154.8 381.4
16 5 2 1 22.975 45.949 0.253 10.58 24 147.6 346.6
17 4 4 0 23.774 47.547 0.262 9.79 12 1233.3 11201.2
18 3 3 4 24.553 49.105 0.27 9.1 24 223.9 686.5
19 4 4 2 25.314 50.628 0.278 8.49 24 34.2 14.9
20 6 0 0 25.314 50.628 0.278 8.49 6 203.4 132.1
21 1 1 6 26.059 52.118 0.285 7.94 24 290.6 1009.1
22 2 3 5 26.059 52.118 0.285 7.94 24 139.5 232.6
23 5 3 2 26.059 52.118 0.285 7.94 24 148.5 263.5
24 2 6 0 26.789 53.578 0.293 7.46 12 192.8 208.5
25 6 2 0 26.789 53.578 0.293 7.46 12 165.8 154.3
26 1 4 5 27.506 55.011 0.3 7.02 24 249.2 656.7
27 5 4 1 27.506 55.011 0.3 7.02 24 227.3 545.9
28 2 2 6 28.21 56.42 0.307 6.63 24 914.4 8345.5
29 1 3 6 28.903 57.806 0.314 6.28 24 306.0 884.7
30 6 3 1 28.903 57.806 0.314 6.28 24 297.7 837.2
31 4 4 4 29.586 59.171 0.32 5.96 8 726.8 1578.3
32 3 4 5 30.259 60.517 0.327 5.66 24 177.7 269.0
33 5 4 3 30.259 60.517 0.327 5.66 24 209.8 375.2
34 4 6 0 30.923 61.846 0.334 5.4 12 288.3 337.4
35 6 4 0 30.923 61.846 0.334 5.4 12 113.3 52.2
36 1 2 7 31.579 63.158 0.34 5.15 24 159.9 198.2
37 3 3 6 31.579 63.158 0.34 5.15 24 215.6 360.6
38 5 5 2 31.579 63.158 0.34 5.15 24 67.8 35.6
39 7 2 1 31.579 63.158 0.34 5.15 24 198.2 304.5
40 2 4 6 32.227 64.455 0.346 4.93 24 86.0 54.8
41 6 4 2 32.227 64.455 0.346 4.93 24 242.1 434.8
42 1 5 6 34.134 68.267 0.364 4.36 24 231.6 352.2
43 2 3 7 34.134 68.267 0.364 4.36 24 20.8 2.9
44 6 5 1 34.134 68.267 0.364 4.36 24 222.5 325.0
45 7 3 2 34.134 68.267 0.364 4.36 24 48.0 15.1
46 8 0 0 34.757 69.515 0.37 4.2 6 860.6 1171.4
47 1 1 8 35.376 70.752 0.376 4.06 24 277.2 469.0
48 1 4 7 35.376 70.752 0.376 4.06 24 192.9 227.3
49 5 5 4 35.376 70.752 0.376 4.06 24 176.1 189.2
50 7 4 1 35.376 70.752 0.376 4.06 24 180.1 198.1
51 2 8 0 35.99 71.981 0.381 3.92 12 248.1 181.6
52 4 4 6 35.99 71.981 0.381 3.92 24 165.2 161.0
53 8 2 0 35.99 71.981 0.381 3.92 12 306.5 277.1
54 3 5 6 36.6 73.2 0.387 3.8 24 236.9 320.8
55 6 5 3 36.6 73.2 0.387 3.8 24 237.7 322.8
56 2 2 8 37.206 74.412 0.393 3.68 24 273.1 413.3
57 6 6 0 37.206 74.412 0.393 3.68 12 26.5 1.9
58 1 3 8 37.809 75.617 0.398 3.58 24 230.2 285.0
59 3 4 7 37.809 75.617 0.398 3.58 24 186.2 186.6
60 7 4 3 37.809 75.617 0.398 3.58 24 188.0 190.2
61 8 3 1 37.809 75.617 0.398 3.58 24 246.4 326.7
62 6 6 2 38.408 76.816 0.403 3.48 24 634.8 2109.4
63 2 5 7 39.004 78.008 0.409 3.39 24 47.4 11.5
64 7 5 2 39.004 78.008 0.409 3.39 24 73.6 27.6
65 4 8 0 39.598 79.196 0.414 3.31 12 549.0 749.9
66 8 4 0 39.598 79.196 0.414 3.31 12 548.8 749.3
67 3 3 8 40.189 80.378 0.419 3.23 24 242.9 286.8
68 2 4 8 40.778 81.557 0.424 3.16 24 200.8 191.9
69 8 4 2 40.778 81.557 0.424 3.16 24 173.8 143.7
70 1 2 9 41.366 82.732 0.429 3.1 24 63.0 18.5
71 1 6 7 41.366 82.732 0.429 3.1 24 198.3 183.3
72 5 5 6 41.366 82.732 0.429 3.1 24 263.1 322.8
73 7 6 1 41.366 82.732 0.429 3.1 24 175.9 144.3
74 9 2 1 41.366 82.732 0.429 3.1 24 79.9 29.8
75 6 6 4 41.952 83.904 0.434 3.04 24 101.4 47.1
76 1 5 8 42.536 85.073 0.439 2.99 24 223.3 224.5
77 4 5 7 42.536 85.073 0.439 2.99 24 194.4 170.1
78 7 5 4 42.536 85.073 0.439 2.99 24 169.5 129.3
79 8 5 1 42.536 85.073 0.439 2.99 24 198.7 177.8
80 2 3 9 43.703 87.406 0.448 2.9 24 91.9 36.9
81 3 6 7 43.703 87.406 0.448 2.9 24 252.8 279.3
82 7 6 3 43.703 87.406 0.448 2.9 24 270.3 319.1
83 9 3 2 43.703 87.406 0.448 2.9 24 95.3 39.7
84 4 4 8 44.285 88.57 0.453 2.87 24 573.2 1417.4
85 1 4 9 44.867 89.734 0.458 2.84 24 140.4 84.1
86 3 5 8 44.867 89.734 0.458 2.84 24 222.9 211.9
87 8 5 3 44.867 89.734 0.458 2.84 24 259.7 287.7
88 9 4 1 44.867 89.734 0.458 2.84 24 169.9 123.1
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 2 10.053 20.106 4.41276 3139.4 10.9 11.0 5.6
2 2 2 2 14.292 28.584 3.12029 28794.0 100.0 100.0 5.6
3 1 2 3 15.464 30.929 2.88883 433.9 1.5 1.5 5.6
4 4 0 0 16.562 33.124 2.70225 9085.2 31.6 31.4 5.6
5 1 1 4 17.598 35.197 2.54771 1623.5 5.6 5.6 5.7
6 4 2 0 18.584 37.168 2.41697 351.2 1.2 1.2 5.7
7 3 3 2 19.527 39.054 2.30449 1259.0 4.4 4.3 5.7
8 1 3 4 21.307 42.615 2.11982 2493.8 8.7 8.5 5.7
9 1 2 5 22.975 45.949 1.97344 728.0 2.5 2.5 5.7
10 4 4 0 23.774 47.547 1.91078 11201.2 38.9 38.2 5.7
11 3 3 4 24.553 49.105 1.85373 686.5 2.4 2.3 5.7
12 1 1 6 26.059 52.118 1.75345 1505.2 5.2 5.1 5.8
13 2 6 0 26.789 53.578 1.70905 362.8 1.3 1.2 5.8
14 1 4 5 27.506 55.011 1.66786 1202.6 4.2 4.1 5.8
15 2 2 6 28.21 56.42 1.62952 8345.5 29.0 28.1 5.8
16 1 3 6 28.903 57.806 1.5937 1721.9 6.0 5.8 5.8
17 4 4 4 29.586 59.171 1.56014 1578.3 5.5 5.3 5.8
18 5 4 3 30.259 60.517 1.52862 644.3 2.2 2.2 5.8
19 4 6 0 30.923 61.846 1.49894 389.6 1.4 1.3 5.8
20 7 2 1 31.579 63.158 1.47092 898.9 3.1 3.0 5.9
21 6 4 2 32.227 64.455 1.44441 489.7 1.7 1.6 5.9
22 1 5 6 34.134 68.267 1.37274 695.1 2.4 2.3 5.9
23 8 0 0 34.757 69.515 1.35113 1171.4 4.1 3.9 5.9
24 1 1 8 35.376 70.752 1.3305 1083.6 3.8 3.6 5.9
25 8 2 0 35.99 71.981 1.31078 619.8 2.2 2.0 5.9
26 6 5 3 36.6 73.2 1.29192 643.6 2.2 2.1 6.0
27 2 2 8 37.206 74.412 1.27385 415.2 1.4 1.4 6.0
28 8 3 1 37.809 75.617 1.25652 988.5 3.4 3.2 6.0
29 6 6 2 38.408 76.816 1.23988 2109.4 7.3 6.9 6.0
30 4 8 0 39.598 79.196 1.20848 1499.2 5.2 4.9 6.0
31 2 4 8 40.778 81.557 1.17936 335.6 1.2 1.1 6.1
32 9 2 1 41.366 82.732 1.16556 698.7 2.4 2.2 6.1
33 1 5 8 42.536 85.073 1.13937 701.6 2.4 2.2 6.1
34 9 3 2 43.703 87.406 1.11486 675.0 2.3 2.1 6.2
35 4 4 8 44.285 88.57 1.10319 1417.4 4.9 4.5 6.2
36 9 4 1 44.867 89.734 1.09187 706.9 2.5 2.2 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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