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
3, Sr-analogue
Sr[NO(3)](2)
Cubic P a3 Z = 4
Pa3
12 .10 .18
Ref.Str.:
Nowotny H, Heger G. (1983)
* Acta Cryst., C39, 952-956
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.7813 alpha = 90.0
b = 7.7813 beta = 90.0
c = 7.7813 gamma = 90.0
Unit cell volume (cub. angs.) = 471.15
Molar volume ( cub.cm/mol.) = 70.95
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 Sr = 1.00
2 0.3451 0.3451 0.3451 0.0 N = 1.00
3 0.2738 0.285 0.4754 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 0.3451 0.3451 0.3451
3 3 0.2738 0.285 0.4754
4 2 0.6549 0.6549 0.6549
5 3 0.7262 0.715 0.5246
6 1 0.5 0.0 0.5
7 2 0.1549 0.6549 0.8451
8 3 0.2262 0.715 0.9754
9 2 0.8451 0.3451 0.1549
10 3 0.7738 0.285 0.0246
11 1 0.5 0.5 0.0
12 2 0.1549 0.8451 0.3451
13 3 0.2262 0.785 0.4754
14 2 0.8451 0.1549 0.6549
15 3 0.7738 0.215 0.5246
16 1 0.0 0.5 0.5
17 2 0.3451 0.1549 0.8451
18 3 0.2738 0.215 0.9754
19 2 0.6549 0.8451 0.1549
20 3 0.7262 0.785 0.0246
21 3 0.285 0.4754 0.2738
22 3 0.4754 0.2738 0.285
23 3 0.715 0.5246 0.7262
24 3 0.5246 0.7262 0.715
25 3 0.715 0.9754 0.2262
26 3 0.9754 0.2262 0.715
27 3 0.285 0.0246 0.7738
28 3 0.0246 0.7738 0.285
29 3 0.785 0.4754 0.2262
30 3 0.4754 0.2262 0.785
31 3 0.215 0.5246 0.7738
32 3 0.5246 0.7738 0.215
33 3 0.215 0.9754 0.2738
34 3 0.9754 0.2738 0.215
35 3 0.785 0.0246 0.7262
36 3 0.0246 0.7262 0.785
X-ray density (g/cm cub.) = 2.98
MU (1/cm) = 172.883 Mass attenuation coefficient (cm**2/g) = 57.965
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr 3.072 12
2.8381 3
2.8381 3
2.7152 3
2.7152 3
2.8381 3
2.8381 3
2.8381 3
2.8381 3
2.7152 3
2.7152 3
2.7152 3
2.7152 3
2 N 1.992 3
1.2467 3
1.2467 3
1.2467 3
3 O 3.264 8
2.1594 3
2.1594 3
3.0126 3
3.0829 3
2.9114 3
3.0126 3
2.9114 3
3.0829 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 9.873 19.745 0.111 65.11 8 119.8 3367.1
2 2 0 0 11.419 22.838 0.129 48.13 6 63.8 530.3
3 2 1 0 12.788 25.577 0.144 37.96 12 68.6 967.0
4 1 1 2 14.033 28.066 0.157 31.18 24 42.4 606.2
5 2 2 0 16.26 32.519 0.182 22.74 12 83.2 851.1
6 2 2 1 17.276 34.552 0.193 19.93 24 13.5 39.2
7 1 1 3 19.167 38.333 0.213 15.86 24 133.6 3060.9
8 2 2 2 20.055 40.109 0.223 14.35 8 217.4 2443.8
9 2 3 0 20.911 41.822 0.232 13.07 12 6.3 2.8
10 1 2 3 21.74 43.479 0.24 11.98 24 15.1 29.4
11 3 2 1 21.74 43.479 0.24 11.98 24 11.8 18.1
12 4 0 0 23.326 46.652 0.257 10.22 6 173.2 829.0
13 2 2 3 24.089 48.177 0.265 9.5 24 8.0 6.5
14 4 1 0 24.089 48.177 0.265 9.5 12 20.0 20.5
15 1 1 4 24.834 49.667 0.273 8.86 24 33.9 110.3
16 3 3 1 25.562 51.125 0.28 8.3 24 86.6 673.3
17 2 4 0 26.276 52.553 0.287 7.79 12 91.8 354.9
18 4 2 0 26.276 52.553 0.287 7.79 12 79.3 264.9
19 1 2 4 26.977 53.954 0.294 7.34 24 25.8 52.8
20 4 2 1 26.977 53.954 0.294 7.34 24 1.3 0.1
21 3 3 2 27.666 55.331 0.301 6.93 24 15.7 18.5
22 2 2 4 29.01 58.019 0.315 6.23 24 78.6 415.4
23 4 3 0 29.667 59.334 0.321 5.92 12 16.8 9.0
24 1 3 4 30.315 60.631 0.328 5.64 24 15.1 13.9
25 4 3 1 30.315 60.631 0.328 5.64 24 13.4 11.0
26 1 1 5 30.956 61.911 0.334 5.38 24 86.7 438.1
27 3 3 3 30.956 61.911 0.334 5.38 8 97.3 183.7
28 2 3 4 32.214 64.428 0.346 4.93 24 9.3 4.6
29 2 5 0 32.214 64.428 0.346 4.93 12 1.9 0.1
30 4 3 2 32.214 64.428 0.346 4.93 24 36.4 70.6
31 1 2 5 32.833 65.667 0.352 4.74 24 17.9 16.4
32 5 2 1 32.833 65.667 0.352 4.74 24 0.9 0.0
33 4 4 0 34.054 68.109 0.363 4.38 12 151.0 540.6
34 2 2 5 34.657 69.314 0.369 4.23 24 2.5 0.3
35 4 4 1 34.657 69.314 0.369 4.23 24 3.9 0.7
36 3 3 4 35.255 70.509 0.375 4.08 24 28.7 36.3
37 1 3 5 35.848 71.696 0.38 3.95 24 100.6 432.3
38 5 3 1 35.848 71.696 0.38 3.95 24 101.8 442.7
39 4 4 2 36.438 72.875 0.386 3.83 24 70.7 207.1
40 6 0 0 36.438 72.875 0.386 3.83 6 101.3 106.3
41 6 1 0 37.023 74.047 0.391 3.72 12 35.7 25.6
42 1 1 6 37.606 75.211 0.396 3.61 24 23.0 20.7
43 2 3 5 37.606 75.211 0.396 3.61 24 19.9 15.5
44 5 3 2 37.606 75.211 0.396 3.61 24 7.3 2.1
45 2 6 0 38.761 77.522 0.406 3.42 12 59.6 65.8
46 6 2 0 38.761 77.522 0.406 3.42 12 75.4 105.3
47 1 2 6 39.335 78.67 0.411 3.34 24 0.7 0.0
48 4 4 3 39.335 78.67 0.411 3.34 24 4.0 0.6
49 4 5 0 39.335 78.67 0.411 3.34 12 4.0 0.3
50 6 2 1 39.335 78.67 0.411 3.34 24 14.5 7.6
51 1 4 5 39.906 79.813 0.416 3.27 24 7.2 1.8
52 5 4 1 39.906 79.813 0.416 3.27 24 7.1 1.8
53 3 3 5 40.476 80.952 0.421 3.2 24 95.4 314.5
54 2 2 6 41.044 82.087 0.426 3.13 24 116.8 462.2
55 2 4 5 41.61 83.219 0.431 3.08 24 7.0 1.6
56 5 4 2 41.61 83.219 0.431 3.08 24 23.3 18.1
57 6 3 0 41.61 83.219 0.431 3.08 12 22.1 8.1
58 1 3 6 42.174 84.349 0.436 3.02 24 20.5 13.8
59 6 3 1 42.174 84.349 0.436 3.02 24 16.1 8.4
60 4 4 4 43.301 86.602 0.445 2.93 8 104.4 115.3
61 2 3 6 43.863 87.726 0.45 2.89 24 0.9 0.0
62 6 3 2 43.863 87.726 0.45 2.89 24 6.9 1.5
63 3 4 5 44.425 88.85 0.454 2.86 24 1.2 0.0
64 5 4 3 44.425 88.85 0.454 2.86 24 19.4 11.6
65 1 1 7 44.986 89.973 0.459 2.83 24 84.0 215.6
66 5 5 1 44.986 89.973 0.459 2.83 24 64.9 129.0
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 9.873 19.745 4.49254 3367.1 100.0 100.0 5.6
2 2 0 0 11.419 22.838 3.89065 530.3 15.7 15.7 5.6
3 2 1 0 12.788 25.577 3.4799 967.0 28.7 28.6 5.6
4 1 1 2 14.033 28.066 3.1767 606.2 18.0 17.9 5.6
5 2 2 0 16.26 32.519 2.75111 851.1 25.3 25.0 5.6
6 2 2 1 17.276 34.552 2.59377 39.2 1.2 1.2 5.7
7 1 1 3 19.167 38.333 2.34615 3060.9 90.9 89.5 5.7
8 2 2 2 20.055 40.109 2.24627 2443.8 72.6 71.4 5.7
9 1 2 3 21.74 43.479 2.07964 47.5 1.4 1.4 5.7
10 4 0 0 23.326 46.652 1.94533 829.0 24.6 24.0 5.7
11 1 1 4 24.834 49.667 1.83407 110.3 3.3 3.2 5.7
12 3 3 1 25.562 51.125 1.78515 673.3 20.0 19.4 5.8
13 2 4 0 26.276 52.553 1.73995 619.8 18.4 17.8 5.8
14 1 2 4 26.977 53.954 1.69802 53.0 1.6 1.5 5.8
15 2 2 4 29.01 58.019 1.58835 415.4 12.3 11.9 5.8
16 1 1 5 30.956 61.911 1.49751 621.8 18.5 17.7 5.8
17 4 3 2 32.214 64.428 1.44495 75.3 2.2 2.1 5.9
18 4 4 0 34.054 68.109 1.37555 540.6 16.1 15.2 5.9
19 3 3 4 35.255 70.509 1.33448 36.3 1.1 1.0 5.9
20 5 3 1 35.848 71.696 1.31528 875.0 26.0 24.5 5.9
21 4 4 2 36.438 72.875 1.29688 313.4 9.3 8.7 6.0
22 1 1 6 37.606 75.211 1.26229 38.3 1.1 1.1 6.0
23 6 2 0 38.761 77.522 1.23033 171.0 5.1 4.7 6.0
24 3 3 5 40.476 80.952 1.18664 314.5 9.3 8.6 6.1
25 2 2 6 41.044 82.087 1.17308 462.2 13.7 12.6 6.1
26 4 4 4 43.301 86.602 1.12313 115.3 3.4 3.1 6.1
27 1 1 7 44.986 89.973 1.0896 344.6 10.2 9.2 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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