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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NITROBARITE
1
Ba[NO(3)](2)
Cubic P a3 Z = 4
Pa3
1 .6 .1992
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 2, 480-482
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.11 alpha = 90.0
b = 8.11 beta = 90.0
c = 8.11 gamma = 90.0
Unit cell volume (cub. angs.) = 533.41
Molar volume ( cub.cm/mol.) = 80.32
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 Ba = 1.00
2 0.35 0.35 0.35 0.0 N = 1.00
3 0.28 0.296 0.474 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.35 0.35 0.35
3 3 0.28 0.296 0.474
4 2 0.65 0.65 0.65
5 3 0.72 0.704 0.526
6 1 0.5 0.0 0.5
7 2 0.15 0.65 0.85
8 3 0.22 0.704 0.974
9 2 0.85 0.35 0.15
10 3 0.78 0.296 0.026
11 1 0.5 0.5 0.0
12 2 0.15 0.85 0.35
13 3 0.22 0.796 0.474
14 2 0.85 0.15 0.65
15 3 0.78 0.204 0.526
16 1 0.0 0.5 0.5
17 2 0.35 0.15 0.85
18 3 0.28 0.204 0.974
19 2 0.65 0.85 0.15
20 3 0.72 0.796 0.026
21 3 0.296 0.474 0.28
22 3 0.474 0.28 0.296
23 3 0.704 0.526 0.72
24 3 0.526 0.72 0.704
25 3 0.704 0.974 0.22
26 3 0.974 0.22 0.704
27 3 0.296 0.026 0.78
28 3 0.026 0.78 0.296
29 3 0.796 0.474 0.22
30 3 0.474 0.22 0.796
31 3 0.204 0.526 0.78
32 3 0.526 0.78 0.204
33 3 0.204 0.974 0.28
34 3 0.974 0.28 0.204
35 3 0.796 0.026 0.72
36 3 0.026 0.72 0.796
X-ray density (g/cm cub.) = 3.25
MU (1/cm) = 580.543 Mass attenuation coefficient (cm**2/g) = 178.447
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba 3.288 12
2.9984 3
2.9984 3
2.8175 3
2.8175 3
2.9984 3
2.9984 3
2.9984 3
2.9984 3
2.8175 3
2.8175 3
2.8175 3
2.8175 3
2 N 1.992 3
1.2351 3
1.2351 3
1.2351 3
3 O 3.264 6
2.1392 3
2.1392 3
3.1651 3
3.1104 3
3.1651 3
3.1104 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 1 9.469 18.937 0.107 70.98 8 178.6 6366.4
2 2 0 0 10.95 21.901 0.123 52.53 6 133.2 1965.5
3 2 1 0 12.262 24.524 0.138 41.47 12 75.3 991.8
4 1 1 2 13.453 26.906 0.151 34.1 24 51.0 747.9
5 2 2 0 15.583 31.167 0.174 24.92 12 140.2 2064.2
6 2 2 1 16.555 33.11 0.185 21.86 24 9.8 17.7
7 1 1 3 18.361 36.723 0.204 17.44 24 195.1 5600.1
8 2 2 2 19.209 38.418 0.214 15.79 8 265.3 3124.1
9 2 3 0 20.026 40.053 0.222 14.39 12 0.7 0.0
10 1 2 3 20.817 41.633 0.231 13.2 24 13.3 19.6
11 3 2 1 20.817 41.633 0.231 13.2 24 12.7 17.9
12 4 0 0 22.328 44.657 0.247 11.28 6 212.2 1070.6
13 2 2 3 23.055 46.109 0.254 10.49 24 11.9 12.5
14 4 1 0 23.055 46.109 0.254 10.49 12 22.4 22.2
15 1 1 4 23.763 47.527 0.262 9.8 24 38.6 123.1
16 3 3 1 24.457 48.913 0.269 9.18 24 135.9 1429.8
17 2 4 0 25.135 50.271 0.276 8.62 12 149.4 811.8
18 4 2 0 25.135 50.271 0.276 8.62 12 127.3 589.2
19 1 2 4 25.801 51.602 0.283 8.13 24 30.4 63.3
20 4 2 1 25.801 51.602 0.283 8.13 24 0.6 0.0
21 3 3 2 26.455 52.91 0.289 7.68 24 22.2 31.9
22 2 2 4 27.73 55.459 0.302 6.9 24 136.7 1086.7
23 4 3 0 28.353 56.705 0.308 6.56 12 20.8 11.9
24 1 3 4 28.967 57.933 0.314 6.25 24 16.2 13.9
25 4 3 1 28.967 57.933 0.314 6.25 24 21.1 23.4
26 1 1 5 29.573 59.145 0.32 5.96 24 131.3 867.2
27 3 3 3 29.573 59.145 0.32 5.96 8 132.6 294.7
28 2 3 4 30.762 61.525 0.332 5.46 24 8.9 3.7
29 2 5 0 30.762 61.525 0.332 5.46 12 3.4 0.3
30 4 3 2 30.762 61.525 0.332 5.46 24 38.7 69.1
31 1 2 5 31.347 62.694 0.338 5.24 24 19.9 17.5
32 5 2 1 31.347 62.694 0.338 5.24 24 1.1 0.1
33 4 4 0 32.499 64.998 0.349 4.84 12 188.2 722.8
34 2 2 5 33.067 66.133 0.354 4.66 24 7.1 2.0
35 4 4 1 33.067 66.133 0.354 4.66 24 2.4 0.2
36 3 3 4 33.629 67.259 0.359 4.5 24 35.1 46.7
37 1 3 5 34.188 68.375 0.365 4.35 24 148.0 803.5
38 5 3 1 34.188 68.375 0.365 4.35 24 151.5 842.3
39 4 4 2 34.741 69.483 0.37 4.21 24 118.0 494.3
40 6 0 0 34.741 69.483 0.37 4.21 6 160.6 228.8
41 6 1 0 35.291 70.583 0.375 4.08 12 38.6 25.6
42 1 1 6 35.838 71.675 0.38 3.95 24 24.0 19.2
43 2 3 5 35.838 71.675 0.38 3.95 24 20.0 13.3
44 5 3 2 35.838 71.675 0.38 3.95 24 8.1 2.2
45 2 6 0 36.92 73.84 0.39 3.73 12 101.5 162.3
46 6 2 0 36.92 73.84 0.39 3.73 12 127.0 254.2
47 1 2 6 37.457 74.914 0.395 3.64 24 2.6 0.2
48 4 4 3 37.457 74.914 0.395 3.64 24 1.3 0.1
49 4 5 0 37.457 74.914 0.395 3.64 12 1.8 0.0
50 6 2 1 37.457 74.914 0.395 3.64 24 17.5 9.4
51 1 4 5 37.991 75.982 0.4 3.55 24 6.2 1.2
52 5 4 1 37.991 75.982 0.4 3.55 24 9.4 2.7
53 3 3 5 38.522 77.045 0.404 3.46 24 147.5 635.1
54 2 2 6 39.052 78.103 0.409 3.38 24 145.4 603.5
55 2 4 5 39.579 79.158 0.414 3.31 24 2.2 0.1
56 5 4 2 39.579 79.158 0.414 3.31 24 24.0 16.0
57 6 3 0 39.579 79.158 0.414 3.31 12 22.8 7.3
58 1 3 6 40.104 80.208 0.418 3.24 24 20.6 11.7
59 6 3 1 40.104 80.208 0.418 3.24 24 15.8 6.8
60 4 4 4 41.15 82.3 0.427 3.12 8 132.3 153.6
61 2 3 6 41.671 83.342 0.432 3.07 24 2.1 0.1
62 6 3 2 41.671 83.342 0.432 3.07 24 8.0 1.6
63 3 4 5 42.191 84.382 0.436 3.02 24 2.4 0.1
64 5 4 3 42.191 84.382 0.436 3.02 24 13.0 4.3
65 1 1 7 42.71 85.42 0.44 2.98 24 127.3 406.9
66 5 5 1 42.71 85.42 0.44 2.98 24 100.3 252.5
67 4 6 0 43.228 86.456 0.445 2.94 12 111.9 155.1
68 6 4 0 43.228 86.456 0.445 2.94 12 119.7 177.5
69 1 4 6 43.746 87.491 0.449 2.9 24 31.1 23.6
70 2 7 0 43.746 87.491 0.449 2.9 12 17.5 3.8
71 6 4 1 43.746 87.491 0.449 2.9 24 11.1 3.0
72 1 2 7 44.263 88.526 0.453 2.87 24 9.9 2.3
73 3 3 6 44.263 88.526 0.453 2.87 24 13.5 4.4
74 5 5 2 44.263 88.526 0.453 2.87 24 11.0 2.9
75 7 2 1 44.263 88.526 0.453 2.87 24 2.7 0.2
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 9.469 18.937 4.68231 6366.4 100.0 100.0 5.6
2 2 0 0 10.95 21.901 4.055 1965.5 30.9 30.8 5.6
3 2 1 0 12.262 24.524 3.6269 991.8 15.6 15.5 5.6
4 1 1 2 13.453 26.906 3.31089 747.9 11.7 11.7 5.6
5 2 2 0 15.583 31.167 2.86732 2064.2 32.4 32.1 5.6
6 1 1 3 18.361 36.723 2.44526 5600.1 88.0 86.7 5.7
7 2 2 2 19.209 38.418 2.34116 3124.1 49.1 48.3 5.7
8 4 0 0 22.328 44.657 2.0275 1070.6 16.8 16.4 5.7
9 1 1 4 23.763 47.527 1.91155 123.1 1.9 1.9 5.7
10 3 3 1 24.457 48.913 1.86056 1429.8 22.5 21.9 5.7
11 2 4 0 25.135 50.271 1.81345 1401.0 22.0 21.4 5.8
12 2 2 4 27.73 55.459 1.65545 1086.7 17.1 16.5 5.8
13 1 1 5 29.573 59.145 1.56077 1161.9 18.3 17.5 5.8
14 4 3 2 30.762 61.525 1.50599 73.0 1.1 1.1 5.8
15 4 4 0 32.499 64.998 1.43366 722.8 11.4 10.8 5.9
16 5 3 1 34.188 68.375 1.37084 1645.8 25.9 24.5 5.9
17 4 4 2 34.741 69.483 1.35167 723.0 11.4 10.7 5.9
18 6 2 0 36.92 73.84 1.2823 416.5 6.5 6.1 6.0
19 3 3 5 38.522 77.045 1.23676 635.1 10.0 9.3 6.0
20 2 2 6 39.052 78.103 1.22263 603.5 9.5 8.8 6.0
21 4 4 4 41.15 82.3 1.17058 153.6 2.4 2.2 6.1
22 1 1 7 42.71 85.42 1.13563 659.4 10.4 9.5 6.1
23 6 4 0 43.228 86.456 1.12465 332.6 5.2 4.8 6.1
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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