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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CONGOLITE
2, syn, f-boracite
Fe(3)B(7)O(13)Cl
Hexagonal R 3c Z = 6
R3c
2 .4 .15
Ref.Str.:
Mendoza-Alvarez M.E., Yvon K., Depmeier W., Schmid H. (1985)
* Acta Cryst., C41, 1551-1552
L: $Fe3 B7 O13 Cl1$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.6231 alpha = 90.0
b = 8.6231 beta = 90.0
c = 21.0503 gamma = 120.0
Unit cell volume (cub. angs.) = 1355.55
Molar volume ( cub.cm/mol.) = 136.08
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1473 0.2964 0.327 0.0 Fe = 1.00
2 0.0 0.0 0.2663 0.0 Cl = 1.00
3 0.1636 0.8345 0.0826 0.0 B = 1.00
4 0.1002 0.8973 0.9711 0.0 B = 1.00
5 0.0 0.0 0.1018 0.0 B = 1.00
6 0.0 0.0 0.9879 0.0 O = 1.00
7 0.8407 0.9992 0.1051 0.0 O = 1.00
8 0.2888 0.2591 0.9628 0.0 O = 1.00
9 0.2003 0.9769 0.9121 0.0 O = 1.00
10 0.6955 0.7754 0.0212 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1473 0.2964 0.327
2 2 0.0 0.0 0.2663
3 3 0.1636 0.8345 0.0826
4 4 0.1002 0.8973 0.9711
5 5 0.0 0.0 0.1018
6 6 0.0 0.0 0.9879
7 7 0.8407 0.9992 0.1051
8 8 0.2888 0.2591 0.9628
9 9 0.2003 0.9769 0.9121
10 10 0.6955 0.7754 0.0212
11 1 0.7036 0.8508 0.327
12 1 0.1492 0.8527 0.327
13 3 0.1655 0.3291 0.0826
14 3 0.6709 0.8364 0.0826
15 4 0.1027 0.2029 0.9711
16 4 0.7971 0.8998 0.9711
17 7 0.0008 0.8415 0.1051
18 7 0.1585 0.1593 0.1051
19 8 0.7409 0.0297 0.9628
20 8 0.9703 0.7112 0.9628
21 9 0.0231 0.2234 0.9121
22 9 0.7766 0.7997 0.9121
23 10 0.2246 0.9201 0.0212
24 10 0.0799 0.3045 0.0212
25 1 0.3702 0.1842 0.6603
26 1 0.4825 0.5194 0.9937
27 2 0.6667 0.3333 0.5996
28 2 0.3333 0.6667 0.933
29 3 0.8322 0.6624 0.4159
30 3 0.0042 0.5031 0.7493
31 4 0.7694 0.5362 0.3044
32 4 0.1304 0.5665 0.6377
33 5 0.6667 0.3333 0.4351
34 5 0.3333 0.6667 0.7685
35 6 0.6667 0.3333 0.3212
36 6 0.3333 0.6667 0.6545
37 7 0.6675 0.1748 0.4384
38 7 0.4918 0.826 0.7718
39 8 0.4076 0.363 0.2961
40 8 0.3036 0.3779 0.6295
41 9 0.6898 0.5567 0.2454
42 9 0.1099 0.4664 0.5788
43 10 0.8913 0.2534 0.3545
44 10 0.4132 0.9712 0.6878
45 1 0.8158 0.1861 0.6603
46 1 0.4806 0.9631 0.9937
47 1 0.8139 0.6298 0.6603
48 1 0.0369 0.5175 0.9937
49 3 0.3376 0.1697 0.4159
50 3 0.4969 0.5012 0.7493
51 3 0.8303 0.1678 0.4159
52 3 0.4988 0.9957 0.7493
53 4 0.4638 0.2331 0.3044
54 4 0.4335 0.564 0.6377
55 4 0.7669 0.2306 0.3044
56 4 0.436 0.8695 0.6377
57 7 0.8252 0.4926 0.4384
58 7 0.174 0.6659 0.7718
59 7 0.5074 0.3325 0.4384
60 7 0.3341 0.5082 0.7718
61 8 0.637 0.0445 0.2961
62 8 0.6221 0.9258 0.6295
63 8 0.9555 0.5924 0.2961
64 8 0.0742 0.6963 0.6295
65 9 0.4433 0.133 0.2454
66 9 0.5336 0.6436 0.5788
67 9 0.867 0.3102 0.2454
68 9 0.3564 0.89 0.5788
69 10 0.7466 0.6378 0.3545
70 10 0.0288 0.4421 0.6878
71 10 0.3622 0.1087 0.3545
72 10 0.5579 0.5867 0.6878
73 1 0.1473 0.8508 0.827
74 2 0.0 0.0 0.7663
75 3 0.1636 0.3291 0.5826
76 4 0.1002 0.2029 0.4711
77 5 0.0 0.0 0.6018
78 6 0.0 0.0 0.4878
79 7 0.8407 0.8415 0.6051
80 8 0.2888 0.0297 0.4628
81 9 0.2003 0.2234 0.4121
82 10 0.6955 0.9201 0.5212
83 1 0.7036 0.8527 0.827
84 1 0.1492 0.2964 0.827
85 3 0.1655 0.8364 0.5826
86 3 0.6709 0.8345 0.5826
87 4 0.1027 0.8998 0.4711
88 4 0.7971 0.8973 0.4711
89 7 0.0008 0.1593 0.6051
90 7 0.1585 0.9992 0.6051
91 8 0.7409 0.7112 0.4628
92 8 0.9703 0.2591 0.4628
93 9 0.0231 0.7997 0.4121
94 9 0.7766 0.9769 0.4121
95 10 0.2246 0.3045 0.5212
96 10 0.0799 0.7754 0.5212
97 1 0.3702 0.1861 0.1603
98 1 0.4825 0.9631 0.4937
99 2 0.6667 0.3333 0.0996
100 2 0.3333 0.6667 0.433
101 3 0.8322 0.1697 0.9159
102 3 0.0042 0.5012 0.2493
103 4 0.7694 0.2331 0.8044
104 4 0.1304 0.564 0.1377
105 5 0.6667 0.3333 0.9351
106 5 0.3333 0.6667 0.2685
107 6 0.6667 0.3333 0.8212
108 6 0.3333 0.6667 0.1545
109 7 0.6675 0.4926 0.9384
110 7 0.4918 0.6659 0.2717
111 8 0.4076 0.0445 0.7961
112 8 0.3036 0.9258 0.1295
113 9 0.6898 0.133 0.7454
114 9 0.1099 0.6436 0.0788
115 10 0.8913 0.6378 0.8545
116 10 0.4132 0.4421 0.1878
117 1 0.8158 0.6298 0.1603
118 1 0.4806 0.5175 0.4937
119 1 0.8139 0.1842 0.1603
120 1 0.0369 0.5194 0.4937
121 3 0.3376 0.1678 0.9159
122 3 0.4969 0.9958 0.2493
123 3 0.8303 0.6624 0.9159
124 3 0.4988 0.5031 0.2493
125 4 0.4638 0.2306 0.8044
126 4 0.4335 0.8696 0.1377
127 4 0.7669 0.5362 0.8044
128 4 0.436 0.5665 0.1377
129 7 0.8252 0.3325 0.9384
130 7 0.174 0.5082 0.2717
131 7 0.5074 0.1748 0.9384
132 7 0.3341 0.826 0.2717
133 8 0.637 0.5924 0.7961
134 8 0.6221 0.6964 0.1295
135 8 0.9555 0.363 0.7961
136 8 0.0742 0.3779 0.1295
137 9 0.4433 0.3102 0.7454
138 9 0.5336 0.8901 0.0788
139 9 0.867 0.5567 0.7454
140 9 0.3564 0.4664 0.0788
141 10 0.7466 0.1087 0.8545
142 10 0.0288 0.5868 0.1878
143 10 0.3622 0.2534 0.8545
144 10 0.5579 0.9712 0.1878
X-ray density (g/cm cub.) = 3.58
MU (1/cm) = 136.157 Mass attenuation coefficient (cm**2/g) = 38.079
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.132 7
2.5559 2
2.1215 8
2.1279 10
3.0154 9
3.0638 10
2.0257 9
2.0781 7
2 Cl 4.344 24
3.6597 7
3.6597 7
3.6597 7
3.3976 8
3.4256 9
3.3395 10
3.3976 8
3.3975 8
3.4255 9
3.4256 9
3.3394 10
3.3394 10
3.576 9
3.576 9
3.576 9
3.8589 7
4.1519 8
4.0464 10
3.8588 7
3.8587 7
4.152 8
4.152 8
4.0464 10
4.0465 10
3 B 2.412 4
1.5109 7
1.451 10
1.449 8
1.4729 9
4 B 2.412 4
1.556 6
1.4707 9
1.4361 8
1.4464 10
5 B 2.412 4
2.3987 6
1.372 7
1.3721 7
1.372 7
6 O 3.804 12
2.8228 7
2.4306 8
2.4308 9
2.4601 10
2.8228 7
2.8228 7
2.4305 8
2.4306 8
2.4308 9
2.4308 9
2.4602 10
2.4601 10
7 O 3.804 11
3.6597 2
2.8228 6
2.4486 10
2.3734 7
2.3734 7
3.1635 8
2.9791 10
2.3902 8
2.8991 8
2.3901 9
2.9068 10
8 O 3.804 11
2.4306 6
2.4053 9
3.1635 7
2.4036 9
2.957 10
2.3692 10
3.3976 2
2.8991 7
2.3902 7
2.9072 9
2.3727 10
9 O 3.804 12
2.4308 6
2.4053 8
2.4036 8
3.1781 9
3.1781 9
2.3786 10
3.4255 2
3.576 2
2.9073 8
3.0543 10
2.3899 7
2.4033 10
10 O 3.804 11
2.4601 6
2.4486 7
2.9791 7
2.3692 8
2.957 8
2.3786 9
3.3396 2
2.9068 7
2.3725 8
2.4033 9
3.0542 9
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 -2 8.445 16.89 0.082 89.79 6 69.1 140.1
2 1 1 0 11.973 23.947 0.116 43.59 6 72.8 75.5
3 1 0 4 12.001 24.002 0.116 43.38 6 135.6 260.3
4 1 1 3 14.093 28.185 0.136 30.9 12 5.1 0.5
5 2 0 2 14.725 29.45 0.142 28.14 6 198.1 360.6
6 0 0 6 14.771 29.541 0.143 27.95 2 386.2 453.7
7 2 0 -4 17.081 34.162 0.164 20.43 6 480.8 1541.8
8 2 1 1 18.647 37.293 0.179 16.86 12 7.4 0.6
9 2 1 -2 19.153 38.306 0.183 15.89 12 225.9 529.7
10 1 1 6 19.189 38.379 0.184 15.82 12 173.8 312.1
11 3 0 0 21.059 42.118 0.201 12.87 6 239.4 240.9
12 2 1 4 21.076 42.151 0.201 12.84 12 35.9 10.8
13 1 0 -8 21.126 42.252 0.201 12.77 6 51.7 11.1
14 2 1 -5 22.428 44.856 0.213 11.17 12 27.2 5.4
15 2 2 0 24.514 49.028 0.232 9.13 6 358.5 383.1
16 2 0 8 24.573 49.147 0.232 9.08 6 370.6 407.1
17 3 1 -1 25.718 51.436 0.243 8.19 12 161.6 139.6
18 2 2 3 25.725 51.45 0.243 8.18 12 148.3 117.4
19 2 1 7 25.761 51.522 0.243 8.15 12 175.8 164.6
20 1 1 9 25.79 51.58 0.243 8.13 12 154.8 127.3
21 3 1 2 26.113 52.225 0.246 7.91 12 67.5 23.5
22 3 0 -6 26.141 52.282 0.246 7.89 6 230.5 136.8
23 3 0 6 26.141 52.282 0.246 7.89 6 130.7 44.0
24 1 0 10 26.198 52.396 0.247 7.85 6 55.8 8.0
25 3 1 -4 27.652 55.304 0.259 6.94 12 58.3 15.4
26 2 1 -8 27.693 55.386 0.26 6.92 12 139.4 87.8
27 3 1 5 28.77 57.539 0.269 6.34 12 17.4 1.3
28 4 0 -2 29.116 58.232 0.272 6.17 6 261.0 137.4
29 2 2 6 29.142 58.285 0.272 6.16 12 255.0 261.8
30 2 0 -10 29.195 58.391 0.273 6.14 6 377.0 284.8
31 4 0 4 30.554 61.109 0.284 5.54 6 402.4 293.1
32 0 0 12 30.657 61.314 0.285 5.5 2 322.1 62.1
33 3 2 1 31.588 63.177 0.293 5.15 12 26.3 2.3
34 3 1 -7 31.626 63.253 0.293 5.14 12 11.4 0.4
35 3 2 -2 31.935 63.87 0.296 5.03 12 244.1 195.6
36 2 1 10 32.01 64.021 0.296 5.0 12 191.2 119.4
37 4 1 0 33.29 66.58 0.307 4.6 12 131.3 51.8
38 3 2 4 33.302 66.605 0.307 4.59 12 208.5 130.5
39 3 1 8 33.339 66.678 0.307 4.58 12 22.5 1.5
40 1 1 12 33.4 66.801 0.308 4.57 12 93.8 26.2
41 4 1 -3 34.297 68.595 0.315 4.32 12 75.1 15.9
42 4 1 3 34.297 68.595 0.315 4.32 12 16.0 0.7
43 3 2 -5 34.309 68.619 0.315 4.32 12 72.8 14.9
44 2 2 9 34.352 68.703 0.315 4.31 12 68.2 13.1
45 2 1 -11 34.382 68.764 0.316 4.3 12 77.5 16.9
46 4 0 -8 35.976 71.952 0.328 3.92 6 256.0 84.0
47 3 2 7 36.932 73.865 0.336 3.73 12 20.5 1.0
48 5 0 2 37.22 74.44 0.338 3.68 6 237.6 67.8
49 4 1 -6 37.243 74.486 0.338 3.67 12 147.2 52.0
50 4 1 6 37.243 74.486 0.338 3.67 12 179.8 77.6
51 3 1 -10 37.29 74.58 0.339 3.67 12 92.8 20.6
52 1 0 -14 37.36 74.72 0.339 3.65 6 183.6 40.2
53 3 3 0 38.489 76.979 0.348 3.47 6 30.4 1.0
54 5 0 -4 38.501 77.002 0.348 3.46 6 228.8 59.2
55 3 2 -8 38.536 77.071 0.348 3.46 12 157.7 56.2
56 3 0 -12 38.593 77.187 0.349 3.45 6 169.4 32.3
57 3 0 12 38.593 77.187 0.349 3.45 6 199.7 44.9
58 4 2 -1 39.436 78.872 0.355 3.33 12 56.5 6.9
59 3 3 3 39.442 78.883 0.355 3.33 12 67.1 9.8
60 3 1 11 39.522 79.044 0.356 3.32 12 67.7 9.9
61 2 1 13 39.556 79.112 0.356 3.31 12 73.0 11.5
62 4 2 2 39.752 79.504 0.357 3.29 12 117.7 29.7
63 4 0 10 39.82 79.641 0.358 3.28 6 230.6 56.9
64 2 0 14 39.889 79.778 0.358 3.27 6 282.8 85.4
65 4 2 -4 41.01 82.019 0.367 3.14 12 253.5 131.7
66 2 2 12 41.1 82.201 0.367 3.13 12 268.4 147.1
67 5 1 1 41.931 83.862 0.374 3.04 12 35.7 2.5
68 4 2 5 41.948 83.896 0.374 3.04 12 33.4 2.2
69 4 1 -9 41.987 83.975 0.374 3.04 12 22.2 1.0
70 4 1 9 41.987 83.975 0.374 3.04 12 56.1 6.3
71 1 1 15 42.089 84.178 0.375 3.03 12 30.9 1.9
72 5 1 -2 42.243 84.485 0.376 3.02 12 85.5 14.4
73 3 3 6 42.265 84.531 0.376 3.01 12 75.6 11.2
74 3 2 10 42.311 84.621 0.376 3.01 12 80.9 12.9
75 2 1 -14 42.378 84.757 0.377 3.0 12 73.4 10.6
76 5 1 4 43.488 86.975 0.385 2.92 12 61.1 7.1
77 5 0 8 43.521 87.043 0.385 2.92 6 268.8 68.8
78 1 0 16 43.657 87.313 0.386 2.91 6 155.3 22.9
79 5 1 -5 44.419 88.839 0.391 2.86 12 61.7 7.1
80 4 2 -7 44.436 88.873 0.391 2.86 12 56.2 5.9
81 3 2 -11 44.487 88.974 0.392 2.86 12 78.6 11.5
82 3 1 -13 44.521 89.041 0.392 2.85 12 64.6 7.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 2 8.445 16.89 6.09051 140.1 9.1 9.2 5.6
2 1 0 4 12.001 24.002 4.30175 335.8 21.8 22.0 5.6
3 2 0 2 14.725 29.45 3.51903 360.6 23.4 23.5 5.6
4 0 0 6 14.771 29.541 3.50838 453.7 29.4 29.5 5.6
5 2 0 4 17.081 34.162 3.04526 1541.8 100.0 100.0 5.7
6 2 1 2 19.153 38.306 2.72624 529.7 34.4 34.2 5.7
7 1 1 6 19.189 38.379 2.72128 312.1 20.2 20.2 5.7
8 3 0 0 21.059 42.118 2.48927 251.7 16.3 16.2 5.7
9 2 2 0 24.514 49.028 2.15578 383.1 24.8 24.5 5.7
10 2 0 8 24.573 49.147 2.15087 407.1 26.4 26.0 5.7
11 3 1 1 25.718 51.436 2.06125 257.0 16.7 16.4 5.8
12 2 1 7 25.761 51.522 2.05803 291.9 18.9 18.6 5.8
13 3 0 6 26.141 52.282 2.03017 204.3 13.3 13.0 5.8
14 2 1 8 27.693 55.386 1.92468 87.8 5.7 5.6 5.8
15 2 2 6 29.142 58.285 1.83674 399.1 25.9 25.2 5.8
16 2 0 10 29.195 58.391 1.8337 284.8 18.5 18.0 5.8
17 4 0 4 30.554 61.109 1.75951 293.1 19.0 18.4 5.8
18 0 0 12 30.657 61.314 1.75419 62.1 4.0 3.9 5.8
19 3 2 2 31.935 63.87 1.69098 195.6 12.7 12.2 5.9
20 2 1 10 32.01 64.021 1.68743 119.4 7.7 7.5 5.9
21 3 2 4 33.302 66.605 1.62908 182.2 11.8 11.4 5.9
22 1 1 12 33.4 66.801 1.62485 26.2 1.7 1.6 5.9
23 4 1 3 34.297 68.595 1.58737 31.5 2.0 2.0 5.9
24 2 1 11 34.382 68.764 1.58394 16.9 1.1 1.0 5.9
25 4 0 8 35.976 71.952 1.52263 84.0 5.4 5.2 5.9
26 4 1 6 37.243 74.486 1.47796 197.4 12.8 12.1 6.0
27 3 1 10 37.29 74.58 1.47638 20.6 1.3 1.3 6.0
28 1 0 14 37.36 74.72 1.47401 40.2 2.6 2.5 6.0
29 5 0 4 38.501 77.002 1.43682 60.3 3.9 3.7 6.0
30 3 2 8 38.536 77.071 1.43573 56.2 3.6 3.4 6.0
31 3 0 12 38.593 77.187 1.43392 77.3 5.0 4.7 6.0
32 3 3 3 39.442 78.883 1.40795 16.7 1.1 1.0 6.0
33 4 2 2 39.752 79.504 1.39877 29.7 1.9 1.8 6.0
34 4 0 10 39.82 79.641 1.39676 56.9 3.7 3.5 6.0
35 2 0 14 39.889 79.778 1.39476 85.4 5.5 5.2 6.0
36 4 2 4 41.01 82.019 1.36312 131.7 8.5 8.0 6.1
37 2 2 12 41.1 82.201 1.36064 147.1 9.5 8.9 6.1
38 5 1 2 42.243 84.485 1.3305 25.6 1.7 1.5 6.1
39 5 0 8 43.521 87.043 1.2989 68.8 4.5 4.1 6.1
40 1 0 16 43.657 87.313 1.29569 22.9 1.5 1.4 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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