Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
NITER
1
KNO(3)
Orthorhombic P mcn Z = 4
Pmcn
19 .5 .1992
Ref.Str.:
1. Smyth J.R., Bish D.L. (1988)
* Crystal structures and cation sites of the rock-forming
minerals. Boston.
2. Nimmo J.K., Lucas B.W. (1973)
* J. Phys., C 6, 201-211
3. Author (1986)
* Tschermaks Min. Petr. Mitt., 35, 127-131
Reserv:
Isostructural with aragonite.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.4119 alpha = 90.0
b = 9.1567 beta = 90.0
c = 6.5189 gamma = 90.0
Unit cell volume (cub. angs.) = 323.05
Molar volume ( cub.cm/mol.) = 48.65
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.4166 0.2432 0.0 K = 1.00
2 0.25 0.7548 0.0848 0.0 N = 1.00
3 0.25 0.9222 0.0956 0.0 O = 1.00
4 0.4735 0.6807 0.0873 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.4166 0.2432
2 2 0.25 0.7548 0.0848
3 3 0.25 0.9222 0.0956
4 4 0.4735 0.6807 0.0873
5 1 0.75 0.5834 0.7568
6 2 0.75 0.2452 0.9152
7 3 0.75 0.0778 0.9044
8 4 0.5265 0.3193 0.9127
9 1 0.25 0.0834 0.7432
10 2 0.25 0.7452 0.5848
11 3 0.25 0.5778 0.5956
12 4 0.0265 0.8193 0.5873
13 1 0.75 0.9166 0.2568
14 2 0.75 0.2548 0.4152
15 3 0.75 0.4222 0.4044
16 4 0.9735 0.1807 0.4127
17 4 0.0265 0.6807 0.0873
18 4 0.9735 0.3193 0.9127
19 4 0.4735 0.8193 0.5873
20 4 0.5265 0.1807 0.4127
X-ray density (g/cm cub.) = 2.08
MU (1/cm) = 128.43 Mass attenuation coefficient (cm**2/g) = 61.802
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K 3.228 9
2.8886 4
2.7703 4
2.7306 3
2.9033 3
2.9033 3
2.8506 4
2.8886 4
2.7703 4
2.8506 4
2 N 1.992 3
1.5344 3
1.387 4
1.387 4
3 O 3.264 2
2.5211 4
2.5211 4
4 O 3.264 3
2.5211 3
2.9928 4
2.4191 4
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 0 1 1 8.34 16.68 0.094 92.12 4 1.7 1.0
2 1 1 0 9.517 19.033 0.107 70.24 4 12.7 43.6
3 0 2 0 9.686 19.371 0.109 67.74 2 11.5 17.2
4 1 1 1 11.725 23.45 0.132 45.55 8 44.0 676.8
5 0 2 1 11.864 23.728 0.133 44.44 4 47.6 386.5
6 0 0 2 13.67 27.339 0.153 32.97 2 18.6 21.9
7 1 2 1 14.481 28.961 0.162 29.16 8 15.2 51.4
8 0 1 2 14.528 29.055 0.163 28.96 4 67.3 503.5
9 1 0 2 16.014 32.028 0.179 23.5 4 51.9 242.6
10 0 3 1 16.18 32.36 0.181 22.98 4 40.1 141.3
11 2 0 0 16.539 33.077 0.185 21.91 2 56.6 134.5
12 1 1 2 16.763 33.526 0.187 21.28 8 45.5 337.0
13 1 3 0 16.842 33.684 0.188 21.06 4 55.7 250.3
14 0 2 2 16.864 33.727 0.188 21.01 4 47.1 178.7
15 1 3 1 18.234 36.469 0.203 17.71 8 4.3 2.5
16 2 1 1 18.632 37.264 0.207 16.89 8 29.7 113.9
17 1 2 2 18.852 37.704 0.21 16.46 8 5.8 4.3
18 2 2 0 19.309 38.618 0.215 15.61 4 48.5 140.7
19 0 4 0 19.663 39.326 0.218 14.99 2 25.5 18.7
20 0 3 2 20.227 40.454 0.224 14.08 4 9.5 4.9
21 2 2 1 20.557 41.114 0.228 13.58 8 72.0 540.1
22 0 4 1 20.893 41.787 0.231 13.09 4 76.6 294.5
23 0 1 3 21.366 42.732 0.236 12.45 4 2.9 0.4
24 2 0 2 21.714 43.428 0.24 12.01 4 53.9 134.0
25 1 3 2 21.956 43.912 0.243 11.72 8 50.1 225.1
26 2 1 2 22.298 44.595 0.246 11.31 8 9.9 8.5
27 1 4 1 22.581 45.161 0.249 11.0 8 20.6 35.8
28 1 1 3 23.026 46.051 0.254 10.52 8 57.4 266.2
29 0 2 3 23.103 46.206 0.255 10.44 4 56.0 125.4
30 2 3 1 23.475 46.95 0.259 10.07 8 29.0 64.8
31 2 2 2 23.981 47.962 0.264 9.6 8 17.5 22.5
32 0 4 2 24.279 48.558 0.267 9.33 4 26.0 24.3
33 1 2 3 24.671 49.341 0.271 9.0 8 8.5 5.0
34 1 4 2 25.793 51.586 0.282 8.13 8 2.9 0.5
35 0 3 3 25.794 51.588 0.282 8.13 4 2.9 0.3
36 3 1 0 25.798 51.596 0.282 8.13 4 16.9 8.9
37 0 5 1 25.906 51.812 0.284 8.05 4 32.0 31.6
38 2 4 0 26.151 52.303 0.286 7.88 4 10.9 3.6
39 1 5 0 26.362 52.724 0.288 7.74 4 2.1 0.1
40 2 3 2 26.606 53.212 0.291 7.58 8 7.7 3.4
41 3 1 1 26.805 53.61 0.293 7.45 8 27.8 44.1
42 2 4 1 27.149 54.298 0.296 7.24 8 31.4 54.7
43 1 3 3 27.247 54.494 0.297 7.18 8 5.8 1.8
44 1 5 1 27.354 54.709 0.298 7.11 8 31.0 52.5
45 2 1 3 27.539 55.078 0.3 7.0 8 0.7 0.0
46 0 0 4 28.206 56.412 0.307 6.63 2 6.6 0.6
47 3 2 1 28.288 56.577 0.308 6.59 8 23.5 27.9
48 0 1 4 28.69 57.38 0.312 6.38 4 42.9 45.1
49 0 5 2 28.846 57.691 0.313 6.31 4 2.3 0.1
50 2 2 3 28.997 57.994 0.315 6.23 8 1.7 0.1
51 3 0 2 29.211 58.422 0.317 6.13 4 15.8 5.9
52 0 4 3 29.259 58.518 0.317 6.11 4 5.7 0.8
53 1 0 4 29.578 59.156 0.32 5.96 4 17.5 7.0
54 3 1 2 29.685 59.369 0.321 5.91 8 24.1 26.3
55 3 3 0 29.735 59.471 0.322 5.89 4 36.4 29.9
56 2 4 2 30.007 60.014 0.325 5.77 8 27.6 33.7
57 1 1 4 30.048 60.096 0.325 5.75 8 35.7 56.3
58 0 2 4 30.112 60.224 0.326 5.73 4 32.8 23.6
59 1 5 2 30.199 60.399 0.327 5.69 8 29.4 37.6
60 0 6 0 30.314 60.627 0.328 5.64 2 43.5 20.4
61 1 4 3 30.601 61.202 0.33 5.52 8 8.3 2.9
62 3 3 1 30.656 61.311 0.331 5.5 8 6.8 2.0
63 3 2 2 31.079 62.157 0.335 5.34 8 7.5 2.3
64 0 6 1 31.224 62.447 0.336 5.28 4 5.1 0.5
65 2 3 3 31.331 62.662 0.338 5.24 8 1.7 0.1
66 2 5 1 31.429 62.859 0.338 5.21 8 13.2 7.0
67 1 2 4 31.433 62.865 0.339 5.21 8 10.3 4.3
68 0 3 4 32.398 64.796 0.348 4.87 4 1.1 0.0
69 1 6 1 32.518 65.036 0.349 4.83 8 2.1 0.2
70 3 3 2 33.327 66.654 0.357 4.59 8 42.0 61.9
71 0 5 3 33.371 66.743 0.357 4.57 4 0.4 0.0
72 2 0 4 33.487 66.974 0.358 4.54 4 39.3 27.0
73 1 3 4 33.668 67.336 0.36 4.49 8 43.7 65.6
74 3 4 1 33.803 67.605 0.361 4.45 8 0.2 0.0
75 0 6 2 33.87 67.741 0.362 4.43 4 41.1 28.7
76 2 1 4 33.926 67.852 0.362 4.42 8 2.1 0.2
77 2 5 2 34.068 68.135 0.364 4.38 8 28.7 27.7
78 3 1 3 34.146 68.291 0.364 4.36 8 52.0 90.4
79 2 4 3 34.445 68.889 0.367 4.28 8 48.5 77.2
80 1 5 3 34.623 69.247 0.369 4.24 8 46.4 69.8
81 4 0 0 34.703 69.406 0.37 4.22 2 84.8 58.1
82 1 6 2 35.114 70.228 0.373 4.12 8 21.0 14.0
83 2 2 4 35.228 70.456 0.374 4.09 8 10.2 3.2
84 2 6 0 35.413 70.827 0.376 4.05 4 83.8 108.9
85 3 2 3 35.444 70.887 0.376 4.04 8 7.6 1.8
86 0 4 4 35.464 70.927 0.377 4.04 4 18.7 5.4
87 4 1 1 35.98 71.961 0.381 3.92 8 0.9 0.0
88 2 6 1 36.256 72.512 0.384 3.87 8 8.7 2.2
89 3 4 2 36.355 72.71 0.385 3.85 8 4.5 0.6
90 4 2 0 36.417 72.835 0.385 3.83 4 3.5 0.2
91 0 1 5 36.638 73.277 0.387 3.79 4 8.6 1.1
92 1 4 4 36.683 73.366 0.388 3.78 8 8.0 1.8
93 3 5 0 36.824 73.648 0.389 3.75 4 5.7 0.5
94 0 7 1 36.912 73.825 0.39 3.74 4 8.3 1.0
95 4 2 1 37.251 74.502 0.393 3.67 8 31.5 28.0
96 1 7 0 37.287 74.574 0.393 3.67 4 10.3 1.5
97 2 3 4 37.353 74.706 0.394 3.66 8 11.5 3.7
98 3 3 3 37.564 75.128 0.396 3.62 8 11.1 3.4
99 3 5 1 37.655 75.309 0.397 3.6 8 33.5 31.0
100 1 1 5 37.843 75.686 0.398 3.57 8 31.2 26.7
101 0 2 5 37.901 75.801 0.399 3.56 4 26.5 9.6
102 4 0 2 38.055 76.111 0.4 3.53 4 19.9 5.4
103 0 6 3 38.081 76.162 0.4 3.53 4 8.0 0.9
104 1 7 1 38.114 76.228 0.401 3.53 8 25.2 17.2
105 2 5 3 38.269 76.538 0.402 3.5 8 3.5 0.3
106 4 1 2 38.472 76.945 0.404 3.47 8 27.5 20.1
107 2 6 2 38.741 77.483 0.406 3.43 8 19.7 10.2
108 1 2 5 39.092 78.184 0.409 3.38 8 0.7 0.0
109 0 5 4 39.249 78.499 0.411 3.35 4 5.2 0.4
110 1 6 3 39.271 78.541 0.411 3.35 8 0.5 0.0
111 4 3 1 39.336 78.671 0.411 3.34 8 15.6 6.3
112 0 7 2 39.383 78.767 0.412 3.34 4 11.4 1.7
113 3 0 4 39.565 79.131 0.413 3.31 4 0.4 0.0
114 4 2 2 39.715 79.43 0.415 3.29 8 26.0 17.1
115 0 3 5 39.975 79.949 0.417 3.26 4 21.2 5.6
116 3 1 4 39.978 79.955 0.417 3.26 8 21.3 11.3
117 3 5 2 40.111 80.222 0.418 3.24 8 28.4 20.0
118 2 4 4 40.26 80.52 0.419 3.22 8 22.0 12.0
119 1 5 4 40.429 80.858 0.421 3.2 8 27.1 18.0
120 3 4 3 40.466 80.933 0.421 3.2 8 5.7 0.8
121 1 7 2 40.562 81.124 0.422 3.19 8 22.1 12.0
122 1 3 5 41.149 82.299 0.427 3.12 8 1.2 0.0
123 3 2 4 41.209 82.417 0.428 3.12 8 0.8 0.0
124 2 1 5 41.39 82.78 0.429 3.1 8 25.1 15.0
125 4 4 0 41.401 82.802 0.429 3.1 4 16.5 3.2
126 2 7 1 41.655 83.309 0.431 3.07 8 10.9 2.8
127 4 3 2 41.765 83.531 0.432 3.06 8 4.6 0.5
128 3 6 1 42.19 84.38 0.436 3.02 8 7.9 1.4
129 4 4 1 42.206 84.412 0.436 3.02 8 45.3 47.6
130 0 8 0 42.297 84.594 0.437 3.01 2 38.1 8.4
131 4 1 3 42.525 85.051 0.439 2.99 8 2.3 0.1
132 2 2 5 42.613 85.226 0.439 2.98 8 38.0 33.0
133 2 6 3 42.789 85.578 0.441 2.97 8 14.3 4.7
134 0 4 5 42.836 85.673 0.441 2.97 4 39.5 17.7
135 0 8 1 43.1 86.2 0.444 2.95 4 40.0 18.1
136 3 3 4 43.246 86.492 0.445 2.94 8 40.0 35.9
137 0 7 3 43.418 86.837 0.446 2.92 4 1.6 0.0
138 4 2 3 43.744 87.489 0.449 2.9 8 34.1 25.8
139 0 6 4 43.748 87.495 0.449 2.9 4 33.4 12.4
140 2 5 4 43.93 87.861 0.45 2.89 8 24.2 13.0
141 1 4 5 43.999 87.998 0.451 2.88 8 5.7 0.7
142 2 7 2 44.062 88.124 0.451 2.88 8 26.5 15.6
143 3 5 3 44.134 88.269 0.452 2.88 8 28.6 18.0
144 1 8 1 44.262 88.524 0.453 2.87 8 10.2 2.3
145 1 7 3 44.58 89.159 0.456 2.85 8 41.4 37.5
146 3 6 2 44.595 89.189 0.456 2.85 8 27.8 16.9
147 4 4 2 44.61 89.221 0.456 2.85 8 18.9 7.8
148 2 3 5 44.643 89.286 0.456 2.85 8 17.4 6.6
149 1 6 4 44.909 89.817 0.458 2.83 8 5.6 0.7
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 0 9.517 19.033 4.659 43.6 6.4 6.5 5.6
2 0 2 0 9.686 19.371 4.57835 17.2 2.5 2.5 5.6
3 1 1 1 11.725 23.45 3.79046 676.8 100.0 100.0 5.6
4 0 2 1 11.864 23.728 3.74664 386.5 57.1 57.1 5.6
5 0 0 2 13.67 27.339 3.25945 21.9 3.2 3.2 5.6
6 1 2 1 14.481 28.961 3.08048 51.4 7.6 7.6 5.6
7 0 1 2 14.528 29.055 3.07071 503.5 74.4 74.1 5.6
8 1 0 2 16.014 32.028 2.79215 242.6 35.8 35.6 5.6
9 0 3 1 16.18 32.36 2.76424 141.3 20.9 20.7 5.6
10 2 0 0 16.539 33.077 2.70595 134.5 19.9 19.7 5.6
11 1 1 2 16.763 33.526 2.67074 337.0 49.8 49.4 5.7
12 1 3 0 16.842 33.684 2.65856 429.0 63.4 62.9 5.7
13 2 1 1 18.632 37.264 2.411 113.9 16.8 16.6 5.7
14 2 2 0 19.309 38.618 2.3295 140.7 20.8 20.5 5.7
15 0 4 0 19.663 39.326 2.28918 18.7 2.8 2.7 5.7
16 2 2 1 20.557 41.114 2.19365 540.1 79.8 78.6 5.7
17 0 4 1 20.893 41.787 2.15987 294.5 43.5 42.8 5.7
18 2 0 2 21.714 43.428 2.08199 134.0 19.8 19.4 5.7
19 1 3 2 21.956 43.912 2.06017 225.1 33.3 32.7 5.7
20 2 1 2 22.298 44.595 2.03017 8.5 1.3 1.2 5.7
21 1 4 1 22.581 45.161 2.00602 35.8 5.3 5.2 5.7
22 1 1 3 23.026 46.051 1.96931 266.2 39.3 38.5 5.7
23 0 2 3 23.103 46.206 1.96308 125.4 18.5 18.1 5.7
24 2 3 1 23.475 46.95 1.93368 64.8 9.6 9.4 5.7
25 2 2 2 23.981 47.962 1.89523 22.5 3.3 3.2 5.7
26 0 4 2 24.279 48.558 1.87332 24.3 3.6 3.5 5.7
27 3 1 0 25.798 51.596 1.76995 8.9 1.3 1.3 5.8
28 0 5 1 25.906 51.812 1.76309 31.6 4.7 4.5 5.8
29 3 1 1 26.805 53.61 1.70811 44.1 6.5 6.3 5.8
30 2 4 1 27.149 54.298 1.68806 54.7 8.1 7.8 5.8
31 1 5 1 27.354 54.709 1.67637 52.5 7.8 7.5 5.8
32 3 2 1 28.288 56.577 1.62537 27.9 4.1 4.0 5.8
33 0 1 4 28.69 57.38 1.60451 45.1 6.7 6.4 5.8
34 1 0 4 29.578 59.156 1.5605 7.0 1.0 1.0 5.8
35 3 1 2 29.685 59.369 1.55542 26.3 3.9 3.7 5.8
36 3 3 0 29.735 59.471 1.553 29.9 4.4 4.3 5.8
37 2 4 2 30.007 60.014 1.54024 33.7 5.0 4.8 5.8
38 1 1 4 30.048 60.096 1.53832 56.3 8.3 8.0 5.8
39 0 2 4 30.112 60.224 1.53535 23.6 3.5 3.4 5.8
40 1 5 2 30.199 60.399 1.53134 37.6 5.6 5.3 5.8
41 0 6 0 30.314 60.627 1.52612 20.4 3.0 2.9 5.8
42 2 5 1 31.429 62.859 1.4772 11.2 1.7 1.6 5.9
43 3 3 2 33.327 66.654 1.40199 61.9 9.1 8.7 5.9
44 2 0 4 33.487 66.974 1.39607 27.0 4.0 3.8 5.9
45 1 3 4 33.668 67.336 1.38944 65.6 9.7 9.2 5.9
46 0 6 2 33.87 67.741 1.38212 28.7 4.2 4.0 5.9
47 2 5 2 34.068 68.135 1.37508 27.7 4.1 3.9 5.9
48 3 1 3 34.146 68.291 1.37232 90.4 13.4 12.7 5.9
49 2 4 3 34.445 68.889 1.36186 77.2 11.4 10.8 5.9
50 1 5 3 34.623 69.247 1.3557 69.8 10.3 9.8 5.9
51 4 0 0 34.703 69.406 1.35298 58.1 8.6 8.1 5.9
52 1 6 2 35.114 70.228 1.33914 14.0 2.1 2.0 5.9
53 2 6 0 35.413 70.827 1.32928 108.9 16.1 15.2 5.9
54 0 4 4 35.464 70.927 1.32764 7.2 1.1 1.0 5.9
55 4 2 1 37.251 74.502 1.27254 28.0 4.1 3.9 6.0
56 3 5 1 37.655 75.309 1.2609 31.0 4.6 4.3 6.0
57 1 1 5 37.843 75.686 1.25554 26.7 3.9 3.7 6.0
58 0 2 5 37.901 75.801 1.25393 9.6 1.4 1.3 6.0
59 1 7 1 38.114 76.228 1.24797 17.2 2.5 2.4 6.0
60 4 1 2 38.472 76.945 1.23812 20.1 3.0 2.8 6.0
61 2 6 2 38.741 77.483 1.23086 10.2 1.5 1.4 6.0
62 4 2 2 39.715 79.43 1.2055 17.1 2.5 2.3 6.0
63 3 1 4 39.978 79.955 1.1989 17.0 2.5 2.3 6.0
64 3 5 2 40.111 80.222 1.19559 20.0 3.0 2.7 6.0
65 2 4 4 40.26 80.52 1.19191 12.0 1.8 1.6 6.1
66 1 5 4 40.429 80.858 1.18777 18.0 2.7 2.5 6.1
67 1 7 2 40.562 81.124 1.18455 12.0 1.8 1.6 6.1
68 2 1 5 41.39 82.78 1.16501 18.2 2.7 2.5 6.1
69 4 4 1 42.206 84.412 1.14659 49.0 7.2 6.6 6.1
70 0 8 0 42.297 84.594 1.14459 8.4 1.2 1.1 6.1
71 2 2 5 42.613 85.226 1.13771 33.0 4.9 4.5 6.1
72 0 4 5 42.836 85.673 1.13292 17.7 2.6 2.4 6.1
73 0 8 1 43.1 86.2 1.12734 18.1 2.7 2.4 6.1
74 3 3 4 43.246 86.492 1.12428 35.9 5.3 4.8 6.1
75 4 2 3 43.744 87.489 1.11402 38.2 5.6 5.1 6.2
76 2 5 4 43.93 87.861 1.11026 13.0 1.9 1.8 6.2
77 2 7 2 44.062 88.124 1.10762 15.6 2.3 2.1 6.2
78 3 5 3 44.134 88.269 1.10618 18.0 2.7 2.4 6.2
79 1 7 3 44.58 89.159 1.09742 62.1 9.2 8.3 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)
|