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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NAUMANNITE
3, low, syn
Ag(2)Se
Orthorhombic P 2(1)2(1)2(1) Z = 4
R =0.0311 NR =447
16 .9 .11
Ref.Str.:
Yu J., Yun H. (2011)
* Acta Cryst., E67, i45
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.3359 alpha = 90.0
b = 7.07 beta = 90.0
c = 7.774 gamma = 90.0
Unit cell volume (cub. angs.) = 238.31
Molar volume ( cub.cm/mol.) = 35.89
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8537 0.115 0.451 0.0 Ag = 1.00
2 0.4745 0.7744 0.3615 0.0 Ag = 1.00
3 0.1124 0.9979 0.1527 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8537 0.115 0.451
2 2 0.4745 0.7744 0.3615
3 3 0.1124 0.9979 0.1527
4 1 0.6463 0.885 0.951
5 2 0.0255 0.2256 0.8615
6 3 0.3876 0.0021 0.6527
7 1 0.1463 0.615 0.049
8 2 0.5255 0.2744 0.1385
9 3 0.8876 0.4979 0.3473
10 1 0.3537 0.385 0.549
11 2 0.9745 0.7256 0.6385
12 3 0.6124 0.5021 0.8473
X-ray density (g/cm cub.) = 8.21
MU (1/cm) = 1511.484 Mass attenuation coefficient (cm**2/g) = 184.079
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ag 3.672 4
2.7057 3
2.9079 3
2.6798 3
2.8281 3
2 Ag 3.672 5
3.575 3
2.756 3
2.8033 3
2.6539 3
3.211 3
3 Se 4.632 6
4.3359 3
4.3359 3
4.0661 3
4.0661 3
3.9665 3
3.9665 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 0 1 1 8.469 16.937 0.096 89.28 4 0.3 0.0
2 0 0 2 11.43 22.86 0.129 48.04 2 69.8 824.9
3 1 0 1 11.737 23.473 0.132 45.45 4 23.7 179.4
4 1 1 0 12.029 24.057 0.135 43.17 4 20.8 132.1
5 0 2 0 12.586 25.172 0.141 39.26 2 23.2 74.4
6 0 1 2 13.07 26.14 0.147 36.25 4 10.5 28.0
7 1 1 1 13.342 26.683 0.15 34.71 8 47.3 1091.9
8 0 2 1 13.849 27.699 0.155 32.07 4 9.0 18.1
9 1 0 2 15.435 30.869 0.173 25.44 4 114.6 2353.5
10 1 2 0 16.328 32.657 0.182 22.53 4 138.9 3062.4
11 1 1 2 16.713 33.426 0.187 21.42 8 212.1 13573.4
12 0 2 2 17.13 34.259 0.191 20.3 4 4.5 2.9
13 1 2 1 17.343 34.686 0.193 19.76 8 216.3 13018.4
14 0 1 3 18.457 36.914 0.206 17.24 4 187.9 4286.3
15 0 3 1 19.971 39.941 0.222 14.48 4 203.6 4230.1
16 1 2 2 20.119 40.237 0.223 14.25 8 112.8 2554.2
17 1 0 3 20.261 40.522 0.225 14.03 4 17.4 29.8
18 2 0 0 20.812 41.624 0.231 13.21 2 115.2 616.9
19 1 1 3 21.286 42.573 0.236 12.56 8 149.4 3947.9
20 0 2 3 21.627 43.254 0.239 12.12 4 90.8 703.6
21 2 0 1 21.645 43.291 0.239 12.1 4 216.3 3987.0
22 2 1 0 21.816 43.633 0.241 11.88 4 47.9 192.3
23 1 3 0 21.84 43.679 0.241 11.86 4 117.2 1146.5
24 0 3 2 22.472 44.944 0.248 11.12 4 198.6 3089.7
25 2 1 1 22.62 45.24 0.25 10.95 8 116.4 2091.7
26 1 3 1 22.643 45.285 0.25 10.93 8 50.3 389.7
27 0 0 4 23.349 46.699 0.257 10.2 2 158.2 898.2
28 2 0 2 24.006 48.012 0.264 9.57 4 56.8 217.3
29 1 2 3 24.151 48.302 0.266 9.44 8 110.8 1632.8
30 0 1 4 24.27 48.54 0.267 9.34 4 150.4 1487.4
31 2 2 0 24.633 49.265 0.271 9.03 4 112.9 810.1
32 2 1 2 24.908 49.817 0.273 8.8 8 77.9 751.7
33 1 3 2 24.929 49.859 0.274 8.79 8 82.0 832.6
34 2 2 1 25.367 50.734 0.278 8.45 8 58.2 403.4
35 1 0 4 25.743 51.485 0.282 8.17 4 68.8 272.5
36 0 4 0 25.836 51.673 0.283 8.1 2 71.7 146.8
37 0 3 3 26.219 52.438 0.287 7.83 4 39.8 87.5
38 0 4 1 26.546 53.093 0.29 7.61 4 63.9 219.0
39 1 1 4 26.602 53.204 0.291 7.58 8 74.7 596.0
40 0 2 4 26.891 53.781 0.294 7.39 4 53.9 151.1
41 2 2 2 27.485 54.969 0.3 7.04 8 58.4 338.6
42 2 0 3 27.597 55.194 0.301 6.97 4 45.4 101.1
43 1 4 0 28.075 56.149 0.305 6.7 4 57.3 155.3
44 2 1 3 28.417 56.834 0.309 6.52 8 104.8 1008.4
45 1 3 3 28.436 56.873 0.309 6.51 8 59.1 320.7
46 0 4 2 28.603 57.207 0.311 6.43 4 148.5 997.9
47 1 4 1 28.747 57.493 0.312 6.36 8 48.4 209.9
48 2 3 0 28.867 57.734 0.313 6.3 4 140.5 875.0
49 1 2 4 29.073 58.146 0.315 6.2 8 32.4 91.4
50 2 3 1 29.527 59.055 0.32 5.98 8 113.1 1077.7
51 0 1 5 30.481 60.963 0.329 5.57 4 46.0 83.1
52 1 4 2 30.707 61.413 0.331 5.48 8 33.6 87.2
53 2 2 3 30.793 61.586 0.332 5.45 8 59.9 275.5
54 0 3 4 30.912 61.825 0.333 5.4 4 7.9 2.3
55 2 3 2 31.457 62.915 0.339 5.2 8 89.5 586.8
56 1 0 5 31.756 63.513 0.342 5.09 4 121.3 527.6
57 0 4 3 31.838 63.677 0.342 5.06 4 58.1 120.5
58 2 0 4 32.16 64.319 0.346 4.95 4 128.7 577.8
59 1 1 5 32.511 65.023 0.349 4.84 8 44.7 136.2
60 0 2 5 32.767 65.534 0.351 4.76 4 154.4 798.6
61 3 0 1 32.826 65.652 0.352 4.74 4 150.0 750.8
62 2 1 4 32.91 65.819 0.353 4.71 8 62.6 260.2
63 1 3 4 32.927 65.855 0.353 4.71 8 91.0 549.6
64 3 1 0 32.955 65.91 0.353 4.7 4 46.0 70.1
65 3 1 1 33.568 67.136 0.359 4.52 8 81.6 424.1
66 0 5 1 33.621 67.241 0.359 4.5 4 102.7 334.7
67 1 4 3 33.823 67.647 0.361 4.45 8 90.8 516.8
68 2 4 0 34.214 68.428 0.365 4.34 4 133.6 545.8
69 2 3 3 34.538 69.076 0.368 4.26 8 128.7 993.0
70 3 0 2 34.653 69.306 0.369 4.23 4 37.5 41.9
71 1 2 5 34.725 69.449 0.37 4.21 8 155.0 1424.9
72 2 4 1 34.816 69.633 0.371 4.19 8 59.3 207.7
73 1 5 0 34.959 69.918 0.372 4.15 4 147.2 634.3
74 2 2 4 35.111 70.221 0.373 4.12 8 139.9 1135.6
75 3 2 0 35.154 70.308 0.374 4.11 4 74.1 159.0
76 3 1 2 35.377 70.753 0.376 4.06 8 77.5 342.8
77 0 5 2 35.428 70.856 0.376 4.04 4 56.1 89.6
78 1 5 1 35.556 71.111 0.377 4.02 8 144.8 1185.5
79 3 2 1 35.75 71.499 0.379 3.97 8 61.2 209.9
80 0 4 4 36.091 72.182 0.382 3.9 4 185.7 947.3
81 0 3 5 36.408 72.815 0.385 3.84 4 32.8 29.1
82 0 0 6 36.477 72.955 0.386 3.82 2 92.9 116.1
83 2 4 2 36.597 73.194 0.387 3.8 8 32.2 55.5
84 0 1 6 37.186 74.372 0.392 3.69 4 105.4 288.6
85 1 5 2 37.322 74.643 0.394 3.66 8 78.7 319.4
86 3 2 2 37.512 75.024 0.395 3.63 8 145.2 1076.6
87 2 0 5 37.565 75.129 0.396 3.62 4 2.4 0.2
88 3 0 3 37.607 75.215 0.396 3.61 4 143.3 521.9
89 1 4 4 37.972 75.944 0.399 3.55 8 127.6 813.9
90 2 1 5 38.266 76.532 0.402 3.5 8 155.7 1194.8
91 1 3 5 38.283 76.566 0.402 3.5 8 88.6 386.6
92 3 1 3 38.308 76.617 0.402 3.49 8 86.8 370.5
93 1 0 6 38.351 76.702 0.403 3.49 4 74.7 136.9
94 0 5 3 38.358 76.716 0.403 3.49 4 33.3 27.2
95 2 3 4 38.655 77.309 0.405 3.44 8 38.7 72.7
96 3 3 0 38.697 77.394 0.406 3.43 4 66.5 106.9
97 1 1 6 39.048 78.096 0.409 3.38 8 80.8 311.3
98 3 3 1 39.272 78.544 0.411 3.35 8 107.2 542.5
99 0 2 6 39.285 78.57 0.411 3.35 4 12.0 3.4
100 2 4 3 39.496 78.992 0.413 3.32 8 160.2 1199.8
101 1 5 3 40.203 80.407 0.419 3.23 8 87.5 348.3
102 2 2 5 40.348 80.696 0.42 3.21 8 18.3 15.2
103 3 2 3 40.39 80.779 0.421 3.21 8 29.0 37.9
104 2 5 0 40.57 81.141 0.422 3.19 4 66.5 99.2
105 0 6 0 40.821 81.643 0.424 3.16 2 29.2 9.5
106 3 3 2 40.984 81.969 0.426 3.14 8 132.5 776.3
107 1 2 6 41.119 82.239 0.427 3.13 8 28.6 35.9
108 2 5 1 41.139 82.278 0.427 3.12 8 78.3 270.0
109 0 4 5 41.286 82.573 0.428 3.11 4 26.9 15.9
110 0 6 1 41.389 82.778 0.429 3.1 4 99.6 216.3
111 3 0 4 41.619 83.238 0.431 3.07 4 12.9 3.6
112 3 1 4 42.303 84.606 0.437 3.01 8 112.0 532.3
113 0 5 4 42.351 84.703 0.437 3.01 4 65.2 90.1
114 1 6 0 42.642 85.284 0.44 2.98 4 18.7 7.4
115 0 3 6 42.721 85.442 0.44 2.98 4 20.8 9.1
116 2 5 2 42.836 85.672 0.441 2.97 8 79.4 263.6
117 0 6 2 43.085 86.17 0.443 2.95 4 45.5 43.0
118 1 4 5 43.104 86.207 0.444 2.95 8 38.1 60.3
119 1 6 1 43.206 86.412 0.444 2.94 8 109.0 491.8
120 2 4 4 43.466 86.933 0.447 2.92 8 78.4 253.0
121 3 4 0 43.508 87.015 0.447 2.92 4 74.8 114.9
122 2 3 5 43.769 87.537 0.449 2.9 8 42.9 75.3
123 3 3 3 43.81 87.619 0.449 2.9 8 39.3 63.0
124 2 0 6 43.835 87.67 0.45 2.89 4 65.0 86.2
125 3 4 1 44.071 88.141 0.451 2.88 8 60.8 149.9
126 1 5 4 44.163 88.326 0.452 2.87 8 57.9 135.9
127 3 2 4 44.347 88.694 0.454 2.86 8 76.7 237.5
128 2 1 6 44.516 89.031 0.455 2.85 8 42.2 71.7
129 1 3 6 44.532 89.064 0.455 2.85 8 130.0 679.1
130 0 1 7 44.595 89.19 0.456 2.85 4 136.0 371.0
131 1 6 2 44.894 89.789 0.458 2.83 8 69.2 191.2
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 0 0 2 11.43 22.86 3.887 824.9 6.1 6.1 5.6
2 1 0 1 11.737 23.473 3.78674 179.4 1.3 1.3 5.6
3 1 1 1 13.342 26.683 3.33808 1091.9 8.0 8.1 5.6
4 1 0 2 15.435 30.869 2.89426 2353.5 17.3 17.4 5.6
5 1 2 0 16.328 32.657 2.73982 3062.4 22.6 22.6 5.6
6 1 1 2 16.713 33.426 2.67851 13573.4 100.0 100.0 5.7
7 1 2 1 17.343 34.686 2.58404 13018.4 95.9 95.8 5.7
8 0 1 3 18.457 36.914 2.43305 4286.3 31.6 31.5 5.7
9 0 3 1 19.971 39.941 2.25531 4230.1 31.2 31.0 5.7
10 1 2 2 20.119 40.237 2.23942 2554.2 18.8 18.7 5.7
11 2 0 0 20.812 41.624 2.16795 616.9 4.5 4.5 5.7
12 1 1 3 21.286 42.573 2.12182 3947.9 29.1 28.8 5.7
13 2 0 1 21.645 43.291 2.08827 4690.6 34.6 34.2 5.7
14 1 3 0 21.84 43.679 2.07059 1338.9 9.9 9.8 5.7
15 0 3 2 22.472 44.944 2.01521 3089.7 22.8 22.5 5.7
16 2 1 1 22.62 45.24 2.00273 2481.4 18.3 18.1 5.7
17 0 0 4 23.349 46.699 1.9435 898.2 6.6 6.5 5.7
18 2 0 2 24.006 48.012 1.89337 217.3 1.6 1.6 5.7
19 1 2 3 24.151 48.302 1.88266 1632.8 12.0 11.8 5.7
20 0 1 4 24.27 48.54 1.87398 1487.4 11.0 10.8 5.7
21 2 2 0 24.633 49.265 1.84809 810.1 6.0 5.9 5.7
22 1 3 2 24.929 49.859 1.82747 1584.3 11.7 11.5 5.7
23 2 2 1 25.367 50.734 1.79798 403.4 3.0 2.9 5.8
24 1 0 4 25.743 51.485 1.77349 272.5 2.0 2.0 5.8
25 0 4 0 25.836 51.673 1.7675 146.8 1.1 1.1 5.8
26 0 4 1 26.546 53.093 1.72351 219.0 1.6 1.6 5.8
27 1 1 4 26.602 53.204 1.72019 596.0 4.4 4.3 5.8
28 0 2 4 26.891 53.781 1.70308 151.1 1.1 1.1 5.8
29 2 2 2 27.485 54.969 1.66904 338.6 2.5 2.4 5.8
30 1 4 0 28.075 56.149 1.63673 155.3 1.1 1.1 5.8
31 2 1 3 28.417 56.834 1.61862 1329.0 9.8 9.5 5.8
32 0 4 2 28.603 57.207 1.60897 997.9 7.4 7.2 5.8
33 1 4 1 28.747 57.493 1.60162 209.9 1.5 1.5 5.8
34 2 3 0 28.867 57.734 1.59552 875.0 6.4 6.3 5.8
35 2 3 1 29.527 59.055 1.56295 1077.7 7.9 7.7 5.8
36 2 2 3 30.793 61.586 1.50464 275.5 2.0 2.0 5.8
37 2 3 2 31.457 62.915 1.47601 586.8 4.3 4.2 5.9
38 1 0 5 31.756 63.513 1.46355 527.6 3.9 3.7 5.9
39 2 0 4 32.16 64.319 1.44713 577.8 4.3 4.1 5.9
40 1 1 5 32.511 65.023 1.43316 136.2 1.0 1.0 5.9
41 0 2 5 32.767 65.534 1.42322 798.6 5.9 5.7 5.9
42 3 0 1 32.826 65.652 1.42095 750.8 5.5 5.3 5.9
43 1 3 4 32.927 65.855 1.41706 879.9 6.5 6.2 5.9
44 3 1 1 33.568 67.136 1.39309 424.1 3.1 3.0 5.9
45 0 5 1 33.621 67.241 1.39117 334.7 2.5 2.4 5.9
46 1 4 3 33.823 67.647 1.38382 516.8 3.8 3.6 5.9
47 2 4 0 34.214 68.428 1.36991 545.8 4.0 3.8 5.9
48 2 3 3 34.538 69.076 1.35864 993.0 7.3 7.0 5.9
49 1 2 5 34.725 69.449 1.35224 1424.9 10.5 10.0 5.9
50 2 4 1 34.816 69.633 1.34912 207.7 1.5 1.5 5.9
51 1 5 0 34.959 69.918 1.34432 634.3 4.7 4.5 5.9
52 2 2 4 35.111 70.221 1.33925 1135.6 8.4 8.0 5.9
53 3 2 0 35.154 70.308 1.3378 159.0 1.2 1.1 5.9
54 3 1 2 35.377 70.753 1.33048 342.8 2.5 2.4 5.9
55 1 5 1 35.556 71.111 1.32466 1185.5 8.7 8.3 5.9
56 3 2 1 35.75 71.499 1.31842 209.9 1.5 1.5 5.9
57 0 4 4 36.091 72.182 1.30762 947.3 7.0 6.6 5.9
58 0 1 6 37.186 74.372 1.27444 288.6 2.1 2.0 6.0
59 1 5 2 37.322 74.643 1.27048 319.4 2.4 2.2 6.0
60 3 2 2 37.512 75.024 1.26498 1076.6 7.9 7.5 6.0
61 3 0 3 37.607 75.215 1.26225 521.9 3.8 3.6 6.0
62 1 4 4 37.972 75.944 1.25192 813.9 6.0 5.7 6.0
63 2 1 5 38.266 76.532 1.24376 1581.3 11.7 11.0 6.0
64 3 1 3 38.308 76.617 1.2426 370.5 2.7 2.6 6.0
65 1 0 6 38.351 76.702 1.24143 164.1 1.2 1.1 6.0
66 1 1 6 39.048 78.096 1.22272 311.3 2.3 2.2 6.0
67 3 3 1 39.272 78.544 1.21687 545.9 4.0 3.8 6.0
68 2 4 3 39.496 78.992 1.21109 1199.8 8.8 8.3 6.0
69 1 5 3 40.203 80.407 1.1933 348.3 2.6 2.4 6.0
70 3 3 2 40.984 81.969 1.17447 776.3 5.7 5.3 6.1
71 2 5 1 41.139 82.278 1.17084 305.9 2.3 2.1 6.1
72 0 6 1 41.389 82.778 1.16503 216.3 1.6 1.5 6.1
73 3 1 4 42.303 84.606 1.14446 532.3 3.9 3.6 6.1
74 2 5 2 42.836 85.672 1.13293 263.6 1.9 1.8 6.1
75 1 6 1 43.206 86.412 1.12512 491.8 3.6 3.3 6.1
76 2 4 4 43.466 86.933 1.11971 253.0 1.9 1.7 6.1
77 2 0 6 43.835 87.67 1.11218 149.2 1.1 1.0 6.2
78 3 4 1 44.071 88.141 1.10745 149.9 1.1 1.0 6.2
79 1 5 4 44.163 88.326 1.1056 135.9 1.0 0.9 6.2
80 3 2 4 44.347 88.694 1.10197 237.5 1.7 1.6 6.2
81 1 3 6 44.532 89.064 1.09835 750.8 5.5 5.1 6.2
82 0 1 7 44.595 89.19 1.09712 371.0 2.7 2.5 6.2
83 1 6 2 44.894 89.789 1.09135 191.2 1.4 1.3 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)
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