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 ***
***********************
PARARAMMELSBERGITE
1, f-lollingite
As(2)Ni
Orthorhombic P bca Z = 8
R =0.048
6 .4 .1990
Ref.Str.:
M.E. Fleet (1972)
* Amer. Mineral., 57, 1-9
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.753 alpha = 90.0
b = 5.799 beta = 90.0
c = 11.407 gamma = 90.0
Unit cell volume (cub. angs.) = 380.56
Molar volume ( cub.cm/mol.) = 28.65
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.997 0.1755 0.3717 0.0 Ni = 1.00
2 0.1196 0.0547 0.1809 0.0 As = 1.00
3 0.3664 0.3084 0.4308 0.0 As = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.997 0.1755 0.3717
2 2 0.1196 0.0547 0.1809
3 3 0.3664 0.3084 0.4308
4 1 0.503 0.8245 0.8717
5 2 0.3804 0.9453 0.6809
6 3 0.1336 0.6916 0.9308
7 1 0.503 0.6755 0.3717
8 2 0.3804 0.5547 0.1809
9 3 0.1336 0.8084 0.4308
10 1 0.997 0.3245 0.8717
11 2 0.1196 0.4453 0.6809
12 3 0.3664 0.1916 0.9308
13 1 0.497 0.1755 0.1283
14 2 0.6196 0.0547 0.3191
15 3 0.8664 0.3084 0.0692
16 1 0.003 0.8245 0.6283
17 2 0.8804 0.9453 0.8191
18 3 0.6336 0.6916 0.5692
19 1 0.003 0.6755 0.1283
20 2 0.8804 0.5547 0.3191
21 3 0.6336 0.8084 0.0692
22 1 0.497 0.3245 0.6283
23 2 0.6196 0.4453 0.8191
24 3 0.8664 0.1916 0.5692
X-ray density (g/cm cub.) = 7.28
MU (1/cm) = 1372.223 Mass attenuation coefficient (cm**2/g) = 188.559
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.18 6
2.3927 2
2.359 3
2.3673 3
2.359 2
2.376 2
2.3767 3
2 As 4.584 14
3.508 3
3.5467 3
3.2647 2
3.2647 2
3.1894 3
3.2841 3
3.2802 2
3.2802 2
2.431 3
4.3964 2
3.5757 2
3.5757 2
3.5224 3
3.3883 3
3 As 4.584 13
3.508 2
3.5467 2
3.1894 2
3.1939 3
3.1939 3
3.2841 2
2.431 2
3.1294 3
4.2011 3
3.5224 2
3.3883 2
3.3504 3
3.3504 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 0 2 7.762 15.523 0.088 106.7 2 8.0 9.3
2 1 0 2 10.963 21.926 0.123 52.4 4 7.5 8.2
3 1 1 1 11.556 23.112 0.13 46.95 8 38.1 376.9
4 1 1 2 13.413 26.826 0.151 34.32 8 4.8 4.3
5 0 2 0 15.406 30.812 0.172 25.54 2 89.4 281.7
6 2 0 0 15.532 31.065 0.174 25.09 2 152.6 806.9
7 0 0 4 15.671 31.341 0.175 24.62 2 229.9 1797.6
8 0 2 1 15.909 31.818 0.178 23.83 4 154.3 1566.5
9 1 1 3 16.068 32.137 0.18 23.32 8 97.4 1223.2
10 0 2 2 17.339 34.677 0.193 19.77 4 195.7 2090.9
11 2 1 0 17.393 34.785 0.194 19.64 4 125.8 858.0
12 2 0 2 17.452 34.905 0.195 19.49 4 29.5 46.9
13 1 0 4 17.546 35.092 0.196 19.27 4 286.1 4356.3
14 1 2 1 17.762 35.524 0.198 18.76 8 130.0 1752.0
15 2 1 1 17.845 35.691 0.199 18.57 8 200.8 4133.5
16 1 2 2 19.069 38.139 0.212 16.04 8 161.8 2319.3
17 2 1 2 19.148 38.296 0.213 15.9 8 161.2 2282.6
18 1 1 4 19.235 38.469 0.214 15.74 8 84.5 621.1
19 0 2 3 19.517 39.034 0.217 15.24 4 80.8 275.0
20 1 2 3 21.095 42.19 0.234 12.82 8 56.6 226.6
21 2 1 3 21.168 42.335 0.234 12.72 8 16.6 19.3
22 2 2 0 22.161 44.321 0.245 11.47 4 58.6 108.8
23 0 2 4 22.263 44.526 0.246 11.35 4 82.6 213.8
24 2 0 4 22.355 44.711 0.247 11.25 4 138.6 597.1
25 2 2 1 22.532 45.064 0.249 11.05 8 94.3 543.1
26 1 1 5 22.752 45.504 0.251 10.81 8 171.1 1748.9
27 2 2 2 23.619 47.238 0.26 9.93 8 6.6 2.4
28 1 2 4 23.692 47.384 0.261 9.86 8 4.6 1.2
29 2 1 4 23.758 47.516 0.262 9.8 8 23.0 28.6
30 0 0 6 23.901 47.803 0.263 9.67 2 16.5 3.7
31 3 0 2 25.073 50.146 0.275 8.67 4 33.8 27.4
32 1 3 1 25.199 50.399 0.276 8.57 8 216.1 2212.3
33 1 0 6 25.259 50.518 0.277 8.53 4 7.7 1.4
34 2 2 3 25.351 50.702 0.278 8.46 8 80.8 305.0
35 3 1 1 25.368 50.735 0.278 8.44 8 38.6 69.7
36 0 2 5 25.443 50.887 0.279 8.39 4 245.7 1398.3
37 1 3 2 26.202 52.405 0.287 7.84 8 65.4 185.1
38 3 1 2 26.366 52.732 0.288 7.73 8 246.3 2592.3
39 1 1 6 26.545 53.091 0.29 7.62 8 192.1 1553.0
40 1 2 5 26.744 53.487 0.292 7.49 8 11.9 5.9
41 2 1 5 26.804 53.608 0.293 7.45 8 39.9 65.6
42 2 2 4 27.642 55.283 0.301 6.95 8 70.5 190.4
43 1 3 3 27.817 55.634 0.303 6.85 8 128.2 622.0
44 3 1 3 27.974 55.948 0.304 6.76 8 154.6 892.2
45 2 3 0 28.692 57.385 0.312 6.38 4 224.2 886.2
46 3 0 4 28.95 57.9 0.314 6.25 4 229.0 905.8
47 0 2 6 28.979 57.958 0.314 6.24 4 213.2 783.1
48 2 3 1 29.001 58.003 0.315 6.23 8 18.9 12.3
49 2 0 6 29.056 58.111 0.315 6.2 4 40.9 28.6
50 3 2 1 29.097 58.194 0.316 6.18 8 99.3 337.1
51 2 3 2 29.917 59.833 0.324 5.81 8 44.2 62.6
52 1 3 4 29.979 59.958 0.324 5.78 8 155.5 772.7
53 3 2 2 30.01 60.021 0.325 5.77 8 128.4 525.0
54 3 1 4 30.129 60.257 0.326 5.72 8 81.2 208.4
55 1 2 6 30.176 60.351 0.326 5.7 8 93.5 275.2
56 2 1 6 30.232 60.463 0.327 5.68 8 181.6 1033.8
57 2 2 5 30.414 60.828 0.329 5.6 8 68.3 144.1
58 1 1 7 30.592 61.185 0.33 5.53 8 14.8 6.7
59 2 3 3 31.406 62.812 0.338 5.22 8 160.2 739.3
60 3 2 3 31.497 62.994 0.339 5.18 8 65.0 120.9
61 0 4 0 32.095 64.189 0.345 4.97 2 14.5 1.4
62 4 0 0 32.382 64.765 0.348 4.88 2 205.8 285.3
63 0 4 1 32.384 64.768 0.348 4.88 4 134.0 241.8
64 1 3 5 32.628 65.256 0.35 4.8 8 74.8 148.4
65 0 0 8 32.698 65.397 0.351 4.78 2 193.7 247.6
66 3 1 5 32.771 65.542 0.351 4.76 8 73.8 143.2
67 0 2 7 32.835 65.671 0.352 4.74 4 37.0 17.9
68 0 4 2 33.245 66.489 0.356 4.61 4 8.2 0.8
69 2 3 4 33.427 66.854 0.358 4.56 8 35.3 31.5
70 4 1 0 33.49 66.98 0.358 4.54 4 31.8 12.7
71 1 4 1 33.509 67.019 0.358 4.53 8 63.6 101.4
72 3 2 4 33.515 67.03 0.358 4.53 8 25.8 16.7
73 4 0 2 33.527 67.054 0.359 4.53 4 3.0 0.1
74 2 2 6 33.612 67.224 0.359 4.51 8 12.0 3.6
75 4 1 1 33.773 67.547 0.361 4.46 8 10.5 2.7
76 1 0 8 33.818 67.637 0.361 4.45 4 74.8 68.7
77 1 2 7 33.953 67.906 0.363 4.41 8 84.4 173.6
78 2 1 7 34.006 68.011 0.363 4.4 8 154.8 582.2
79 1 4 2 34.356 68.711 0.366 4.3 8 6.2 0.9
80 4 1 2 34.617 69.233 0.369 4.24 8 16.0 6.0
81 0 4 3 34.655 69.309 0.369 4.23 4 41.4 20.0
82 3 3 1 34.738 69.476 0.37 4.21 8 50.7 59.7
83 3 0 6 34.787 69.574 0.37 4.2 4 9.6 1.1
84 1 1 8 34.903 69.806 0.371 4.17 8 35.6 29.2
85 3 3 2 35.57 71.141 0.378 4.01 8 3.0 0.2
86 1 3 6 35.722 71.443 0.379 3.98 8 8.4 1.5
87 1 4 3 35.745 71.49 0.379 3.97 8 128.6 363.3
88 3 1 6 35.858 71.717 0.38 3.95 8 17.2 6.4
89 2 3 5 35.94 71.88 0.381 3.93 8 160.4 558.6
90 4 1 3 36.001 72.003 0.382 3.92 8 19.0 7.8
91 3 2 5 36.026 72.051 0.382 3.91 8 25.4 13.9
92 2 4 0 36.512 73.023 0.386 3.81 4 30.6 9.9
93 0 4 4 36.586 73.173 0.387 3.8 4 23.3 5.7
94 4 2 0 36.715 73.43 0.388 3.77 4 67.6 47.6
95 2 4 1 36.784 73.569 0.389 3.76 8 69.1 99.2
96 4 0 4 36.857 73.715 0.389 3.75 4 53.0 29.1
97 3 3 3 36.94 73.88 0.39 3.73 8 57.7 68.6
98 4 2 1 36.987 73.975 0.391 3.72 8 15.0 4.6
99 0 2 8 37.014 74.027 0.391 3.72 4 64.9 43.2
100 2 0 8 37.081 74.162 0.391 3.7 4 107.3 117.8
101 2 2 7 37.211 74.421 0.393 3.68 8 41.9 35.6
102 2 4 2 37.598 75.197 0.396 3.61 8 1.1 0.0
103 1 4 4 37.654 75.308 0.397 3.6 8 31.1 19.2
104 4 2 2 37.8 75.599 0.398 3.58 8 147.3 428.6
105 4 1 4 37.905 75.81 0.399 3.56 8 0.6 0.0
106 1 2 8 38.076 76.153 0.4 3.53 8 1.8 0.1
107 2 1 8 38.127 76.253 0.401 3.52 8 80.2 125.2
108 3 3 4 38.827 77.654 0.407 3.41 8 131.6 326.9
109 2 3 6 38.919 77.838 0.408 3.4 8 51.6 50.0
110 2 4 3 38.942 77.883 0.408 3.4 8 80.6 121.9
111 3 2 6 39.002 78.004 0.409 3.39 8 81.2 123.4
112 0 4 5 39.015 78.03 0.409 3.39 4 112.7 118.8
113 4 2 3 39.141 78.281 0.41 3.37 8 170.3 539.9
114 1 3 7 39.241 78.481 0.411 3.36 8 15.1 4.2
115 3 1 7 39.373 78.746 0.412 3.34 8 69.3 88.4
116 1 1 9 39.519 79.038 0.413 3.32 8 69.8 89.2
117 1 4 5 40.061 80.122 0.418 3.25 8 142.9 366.5
118 4 1 5 40.308 80.616 0.42 3.22 8 17.1 5.2
119 2 4 4 40.8 81.601 0.424 3.16 8 28.2 13.9
120 4 2 4 40.997 81.994 0.426 3.14 8 56.8 55.9
121 2 2 8 41.214 82.428 0.428 3.12 8 73.4 92.6
122 3 3 5 41.215 82.43 0.428 3.12 8 38.3 25.3
123 0 2 9 41.55 83.099 0.431 3.08 4 64.0 34.9
124 4 3 0 41.878 83.757 0.433 3.05 4 3.9 0.1
125 0 4 6 41.926 83.853 0.434 3.05 4 7.8 0.5
126 3 4 1 42.027 84.054 0.435 3.04 8 32.9 18.1
127 4 3 1 42.141 84.282 0.436 3.03 8 25.4 10.8
128 4 0 6 42.187 84.375 0.436 3.02 4 10.1 0.8
129 3 0 8 42.313 84.627 0.437 3.01 4 63.9 34.0
130 2 3 7 42.357 84.714 0.437 3.01 8 57.8 55.5
131 3 2 7 42.439 84.877 0.438 3.0 8 58.7 57.1
132 0 0 10 42.475 84.95 0.438 3.0 2 18.2 1.4
133 1 2 9 42.582 85.165 0.439 2.99 8 92.0 139.5
134 2 1 9 42.631 85.262 0.44 2.98 8 131.8 286.1
135 3 4 2 42.814 85.628 0.441 2.97 8 8.2 1.1
136 1 5 1 42.911 85.823 0.442 2.96 8 134.1 293.9
137 4 3 2 42.928 85.856 0.442 2.96 8 19.4 6.1
138 1 4 6 42.958 85.915 0.442 2.96 8 4.6 0.3
139 5 0 2 43.074 86.149 0.443 2.95 4 40.0 13.0
140 2 4 5 43.166 86.331 0.444 2.94 8 50.0 40.6
141 1 3 8 43.197 86.394 0.444 2.94 8 45.0 32.9
142 4 1 6 43.202 86.403 0.444 2.94 8 19.4 6.1
143 5 1 1 43.302 86.604 0.445 2.93 8 51.1 42.3
144 3 1 8 43.327 86.654 0.445 2.93 8 11.9 2.3
145 4 2 5 43.361 86.721 0.446 2.93 8 68.1 74.9
146 1 0 10 43.505 87.01 0.447 2.92 4 9.9 0.8
147 1 5 2 43.697 87.393 0.448 2.9 8 121.0 234.8
148 5 1 2 44.087 88.173 0.452 2.88 8 157.3 393.3
149 3 3 6 44.1 88.2 0.452 2.88 8 27.2 11.8
150 3 4 3 44.122 88.244 0.452 2.88 8 118.9 224.5
151 4 3 3 44.236 88.472 0.453 2.87 8 27.3 11.8
152 1 1 10 44.516 89.033 0.455 2.85 8 189.4 565.3
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 11.556 23.112 3.84512 376.9 8.7 8.7 5.6
2 0 2 0 15.406 30.812 2.8995 281.7 6.5 6.5 5.6
3 2 0 0 15.532 31.065 2.8765 806.9 18.5 18.6 5.6
4 0 0 4 15.671 31.341 2.85175 1797.6 41.3 41.4 5.6
5 0 2 1 15.909 31.818 2.81014 1566.5 36.0 36.1 5.6
6 1 1 3 16.068 32.137 2.78296 1223.2 28.1 28.2 5.6
7 0 2 2 17.339 34.677 2.58468 2090.9 48.0 48.0 5.7
8 2 1 0 17.393 34.785 2.57689 858.0 19.7 19.7 5.7
9 2 0 2 17.452 34.905 2.56835 46.9 1.1 1.1 5.7
10 1 0 4 17.546 35.092 2.55506 4356.3 100.0 100.0 5.7
11 1 2 1 17.762 35.524 2.52501 1752.0 40.2 40.2 5.7
12 2 1 1 17.845 35.691 2.51356 4133.5 94.9 94.8 5.7
13 1 2 2 19.069 38.139 2.35766 2319.3 53.2 53.1 5.7
14 2 1 2 19.148 38.296 2.34833 2282.6 52.4 52.2 5.7
15 1 1 4 19.235 38.469 2.33817 621.1 14.3 14.2 5.7
16 0 2 3 19.517 39.034 2.30563 275.0 6.3 6.3 5.7
17 1 2 3 21.095 42.19 2.14015 226.6 5.2 5.2 5.7
18 2 2 0 22.161 44.321 2.04208 108.8 2.5 2.5 5.7
19 0 2 4 22.263 44.526 2.03316 213.8 4.9 4.9 5.7
20 2 0 4 22.355 44.711 2.02519 597.1 13.7 13.6 5.7
21 2 2 1 22.532 45.064 2.01012 543.1 12.5 12.3 5.7
22 1 1 5 22.752 45.504 1.99172 1748.9 40.1 39.7 5.7
23 1 3 1 25.199 50.399 1.80914 2212.3 50.8 50.0 5.8
24 2 2 3 25.351 50.702 1.79904 374.6 8.6 8.5 5.8
25 0 2 5 25.443 50.887 1.79294 1398.3 32.1 31.6 5.8
26 1 3 2 26.202 52.405 1.74452 185.1 4.2 4.2 5.8
27 3 1 2 26.366 52.732 1.73447 2592.3 59.5 58.4 5.8
28 1 1 6 26.545 53.091 1.72358 1553.0 35.6 35.0 5.8
29 2 1 5 26.804 53.608 1.70816 65.6 1.5 1.5 5.8
30 2 2 4 27.642 55.283 1.6603 190.4 4.4 4.3 5.8
31 1 3 3 27.817 55.634 1.65067 622.0 14.3 14.0 5.8
32 3 1 3 27.974 55.948 1.64215 892.2 20.5 20.0 5.8
33 2 3 0 28.692 57.385 1.6044 886.2 20.3 19.8 5.8
34 3 0 4 28.95 57.9 1.59133 905.8 20.8 20.3 5.8
35 0 2 6 28.979 57.958 1.58988 795.4 18.3 17.8 5.8
36 3 2 1 29.097 58.194 1.58399 337.1 7.7 7.5 5.8
37 2 3 2 29.917 59.833 1.54445 62.6 1.4 1.4 5.8
38 1 3 4 29.979 59.958 1.54155 772.7 17.7 17.2 5.8
39 3 2 2 30.01 60.021 1.54007 525.0 12.1 11.7 5.8
40 3 1 4 30.129 60.257 1.5346 208.4 4.8 4.6 5.8
41 1 2 6 30.176 60.351 1.53243 275.2 6.3 6.1 5.8
42 2 1 6 30.232 60.463 1.52986 1033.8 23.7 23.0 5.8
43 2 2 5 30.414 60.828 1.52157 144.1 3.3 3.2 5.8
44 2 3 3 31.406 62.812 1.47819 739.3 17.0 16.4 5.9
45 3 2 3 31.497 62.994 1.47435 120.9 2.8 2.7 5.9
46 4 0 0 32.382 64.765 1.43825 527.1 12.1 11.7 5.9
47 1 3 5 32.628 65.256 1.42861 148.4 3.4 3.3 5.9
48 0 0 8 32.698 65.397 1.42587 247.6 5.7 5.5 5.9
49 3 1 5 32.771 65.542 1.42307 143.2 3.3 3.2 5.9
50 3 2 4 33.515 67.03 1.39504 130.7 3.0 2.9 5.9
51 1 0 8 33.818 67.637 1.384 68.7 1.6 1.5 5.9
52 1 2 7 33.953 67.906 1.37916 173.6 4.0 3.8 5.9
53 2 1 7 34.006 68.011 1.37729 582.2 13.4 12.8 5.9
54 3 3 1 34.738 69.476 1.35179 59.7 1.4 1.3 5.9
55 1 4 3 35.745 71.49 1.31857 364.8 8.4 8.0 5.9
56 2 3 5 35.94 71.88 1.31236 558.6 12.8 12.2 5.9
57 4 2 0 36.715 73.43 1.28845 47.6 1.1 1.0 6.0
58 2 4 1 36.784 73.569 1.28636 99.2 2.3 2.2 6.0
59 3 3 3 36.94 73.88 1.28171 68.6 1.6 1.5 6.0
60 0 2 8 37.014 74.027 1.27953 47.9 1.1 1.0 6.0
61 2 0 8 37.081 74.162 1.27753 117.8 2.7 2.6 6.0
62 4 2 2 37.8 75.599 1.25678 428.6 9.8 9.3 6.0
63 2 1 8 38.127 76.253 1.24762 125.2 2.9 2.7 6.0
64 3 3 4 38.827 77.654 1.22857 326.9 7.5 7.1 6.0
65 2 4 3 38.942 77.883 1.22553 171.9 3.9 3.7 6.0
66 3 2 6 39.002 78.004 1.22394 242.2 5.6 5.2 6.0
67 4 2 3 39.141 78.281 1.22029 539.9 12.4 11.7 6.0
68 3 1 7 39.373 78.746 1.21425 88.4 2.0 1.9 6.0
69 1 1 9 39.519 79.038 1.21049 89.2 2.0 1.9 6.0
70 1 4 5 40.061 80.122 1.19683 366.5 8.4 7.9 6.0
71 4 2 4 40.997 81.994 1.17417 55.9 1.3 1.2 6.1
72 2 2 8 41.214 82.428 1.16908 117.9 2.7 2.5 6.1
73 2 3 7 42.357 84.714 1.14328 55.5 1.3 1.2 6.1
74 3 2 7 42.439 84.877 1.1415 57.1 1.3 1.2 6.1
75 1 2 9 42.582 85.165 1.13838 139.5 3.2 3.0 6.1
76 2 1 9 42.631 85.262 1.13732 286.1 6.6 6.1 6.1
77 1 5 1 42.911 85.823 1.13132 300.1 6.9 6.4 6.1
78 5 1 1 43.302 86.604 1.12312 44.6 1.0 0.9 6.1
79 4 2 5 43.361 86.721 1.12189 74.9 1.7 1.6 6.1
80 1 5 2 43.697 87.393 1.11499 234.8 5.4 5.0 6.2
81 5 1 2 44.087 88.173 1.10713 405.1 9.3 8.5 6.2
82 3 4 3 44.122 88.244 1.10642 224.5 5.2 4.7 6.2
83 1 1 10 44.516 89.033 1.09865 565.3 13.0 11.9 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)
|