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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TREMBATHITE
1
[Mg(1.55)Fe(1.43)Mn(0.02)]B(7)O(13)Cl
Hexagonal R 3c Z = 6
R =0.032 NR =1472
31 .7 .1901
Ref.Str.:
M. Schindler, F. Hawthorne (1998)
* Canad. Mineral., 36, 5, 1195-1201
Reserv:
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.588 alpha = 90.0
b = 8.588 beta = 90.0
c = 21.05 gamma = 120.0
Unit cell volume (cub. angs.) = 1344.52
Molar volume ( cub.cm/mol.) = 134.98
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.7015 0.8501 0.0 0.0 Mg = 0.52, Fe = 0.48
2 0.101 0.898 0.1448 0.0 B = 1.00
3 0.831 0.169 0.0884 0.0 B = 1.00
4 0.6667 0.3333 0.1069 0.0 B = 1.00
5 0.0 0.0 0.162 0.0 O = 1.00
6 0.7463 0.6412 0.0274 0.0 O = 1.00
7 0.6383 0.0433 0.9694 0.0 O = 1.00
8 0.7766 0.9761 0.0848 0.0 O = 1.00
9 0.4934 0.666 0.9438 0.0 O = 1.00
10 0.0 0.0 0.9374 0.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.7015 0.8501 0.0
2 2 0.101 0.898 0.1448
3 3 0.831 0.169 0.0884
4 4 0.6667 0.3333 0.1069
5 5 0.0 0.0 0.162
6 6 0.7463 0.6412 0.0274
7 7 0.6383 0.0433 0.9694
8 8 0.7766 0.9761 0.0848
9 9 0.4934 0.666 0.9438
10 10 0.0 0.0 0.9374
11 1 0.1499 0.8514 0.0
12 1 0.1486 0.2985 0.0
13 2 0.102 0.203 0.1448
14 2 0.797 0.899 0.1448
15 3 0.831 0.662 0.0884
16 3 0.338 0.169 0.0884
17 6 0.3588 0.1051 0.0274
18 6 0.8949 0.2537 0.0274
19 7 0.9567 0.595 0.9694
20 7 0.405 0.3617 0.9694
21 8 0.0239 0.8005 0.0848
22 8 0.1995 0.2234 0.0848
23 9 0.334 0.8274 0.9438
24 9 0.1726 0.5066 0.9438
25 1 0.8166 0.1847 0.3333
26 1 0.4819 0.9652 0.6667
27 2 0.7687 0.5363 0.4781
28 2 0.1303 0.5657 0.8115
29 3 0.4977 0.9953 0.4217
30 3 0.6713 0.8357 0.7551
31 4 0.3334 0.6667 0.4402
32 4 0.0 0.0 0.7736
33 5 0.6667 0.3333 0.4953
34 5 0.3333 0.6667 0.8287
35 6 0.0255 0.4384 0.3607
36 6 0.2282 0.9204 0.6941
37 7 0.6234 0.9283 0.3027
38 7 0.7383 0.0284 0.6361
39 8 0.6906 0.1338 0.4181
40 8 0.5328 0.8901 0.7515
41 9 0.0007 0.1607 0.2771
42 9 0.5059 0.1733 0.6105
43 10 0.6667 0.3333 0.2707
44 10 0.3333 0.6667 0.6041
45 1 0.8153 0.6318 0.3333
46 1 0.0348 0.5168 0.6667
47 1 0.3682 0.1834 0.3333
48 1 0.4832 0.518 0.6667
49 2 0.4637 0.2323 0.4781
50 2 0.4343 0.5647 0.8115
51 2 0.7677 0.2313 0.4781
52 2 0.4353 0.8697 0.8115
53 3 0.0047 0.5023 0.4217
54 3 0.1643 0.8357 0.7551
55 3 0.4977 0.5023 0.4217
56 3 0.1643 0.3286 0.7551
57 6 0.5616 0.587 0.3607
58 6 0.0796 0.3079 0.6941
59 6 0.413 0.9745 0.3607
60 6 0.6921 0.7717 0.6941
61 7 0.0717 0.695 0.3027
62 7 0.9716 0.71 0.6361
63 7 0.305 0.3766 0.3027
64 7 0.29 0.2616 0.6361
65 8 0.8662 0.5567 0.4181
66 8 0.1099 0.6428 0.7515
67 8 0.4433 0.3094 0.4181
68 8 0.3572 0.4671 0.7515
69 9 0.8393 0.8399 0.2771
70 9 0.8267 0.3327 0.6105
71 9 0.1601 0.9993 0.2771
72 9 0.6673 0.494 0.6105
73 1 0.7015 0.8514 0.5
74 2 0.101 0.203 0.6448
75 3 0.831 0.662 0.5884
76 4 0.6667 0.3334 0.6069
77 5 0.0 0.0 0.662
78 6 0.7463 0.1051 0.5274
79 7 0.6383 0.595 0.4694
80 8 0.7766 0.8005 0.5848
81 9 0.4934 0.8274 0.4438
82 10 0.0 0.0 0.4374
83 1 0.1499 0.2985 0.5
84 1 0.1486 0.8501 0.5
85 2 0.102 0.899 0.6448
86 2 0.797 0.898 0.6448
87 3 0.831 0.169 0.5884
88 3 0.338 0.169 0.5884
89 6 0.3588 0.2537 0.5274
90 6 0.8949 0.6412 0.5274
91 7 0.9567 0.3617 0.4694
92 7 0.405 0.0433 0.4694
93 8 0.0239 0.2234 0.5848
94 8 0.1995 0.9761 0.5848
95 9 0.334 0.5066 0.4438
96 9 0.1726 0.666 0.4438
97 1 0.8166 0.6318 0.8333
98 1 0.4819 0.5168 0.1667
99 2 0.7687 0.2323 0.9781
100 2 0.1303 0.5647 0.3115
101 3 0.4977 0.5023 0.9217
102 3 0.6713 0.8357 0.2551
103 4 0.3334 0.6666 0.9402
104 4 0.0 0.0 0.2736
105 5 0.6667 0.3333 0.9953
106 5 0.3333 0.6667 0.3287
107 6 0.0255 0.587 0.8607
108 6 0.2282 0.3079 0.1941
109 7 0.6234 0.695 0.8027
110 7 0.7383 0.71 0.1361
111 8 0.6906 0.5567 0.9181
112 8 0.5328 0.6428 0.2515
113 9 0.0007 0.8399 0.7771
114 9 0.5059 0.3327 0.1105
115 10 0.6667 0.3333 0.7707
116 10 0.3333 0.6667 0.1041
117 1 0.8153 0.1834 0.8333
118 1 0.0348 0.5181 0.1667
119 1 0.3682 0.1847 0.8333
120 1 0.4832 0.9652 0.1667
121 2 0.4637 0.2313 0.9781
122 2 0.4343 0.8697 0.3115
123 2 0.7677 0.5363 0.9781
124 2 0.4353 0.5657 0.3115
125 3 0.0047 0.5023 0.9217
126 3 0.1643 0.3287 0.2551
127 3 0.4977 0.9953 0.9217
128 3 0.1643 0.8357 0.2551
129 6 0.5616 0.9745 0.8607
130 6 0.0796 0.7718 0.1941
131 6 0.413 0.4384 0.8607
132 6 0.6921 0.9204 0.1941
133 7 0.0717 0.3766 0.8027
134 7 0.9716 0.2617 0.1361
135 7 0.305 0.9283 0.8027
136 7 0.29 0.0284 0.1361
137 8 0.8662 0.3094 0.9181
138 8 0.1099 0.4672 0.2515
139 8 0.4433 0.1338 0.9181
140 8 0.3572 0.8901 0.2515
141 9 0.8393 0.9993 0.7771
142 9 0.8267 0.4941 0.1105
143 9 0.1601 0.1607 0.7771
144 9 0.6673 0.1733 0.1105
X-ray density (g/cm cub.) = 3.24
MU (1/cm) = 119.91 Mass attenuation coefficient (cm**2/g) = 37.003
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Fe 3.132 7
2.0951 6
2.0888 7
2.0188 8
2.0658 9
2.5817 10
3.0575 6
3.0149 8
2 B 2.412 4
1.5526 5
1.4766 8
1.444 6
1.4509 7
3 B 2.412 4
1.4814 8
1.4422 6
1.4619 7
1.4982 9
4 B 2.412 4
2.3485 5
1.38 9
1.3795 9
1.379 9
5 O 3.804 12
2.4434 8
2.4434 8
2.4434 8
2.7876 9
2.7876 9
2.7876 9
2.4709 6
2.4402 7
2.4709 6
2.471 6
2.4403 7
2.4401 7
6 O 3.804 11
3.0085 8
2.8848 9
3.3343 10
2.3728 7
2.9678 7
2.3987 8
2.471 5
2.3718 7
2.3872 8
2.9781 9
2.4502 9
7 O 3.804 11
2.8862 8
2.882 9
3.3758 10
2.9678 6
2.3728 6
2.3901 9
2.4402 5
2.372 6
2.3969 8
2.4242 8
3.1379 9
8 O 3.804 12
2.4434 5
3.0085 6
2.8862 7
3.5995 10
2.3987 6
3.1604 8
3.1604 8
2.3968 7
3.4061 10
2.387 6
2.4241 7
2.3725 9
9 O 3.804 11
2.8848 6
2.882 7
2.3901 7
2.3859 9
2.3859 9
2.7878 5
3.1381 7
2.3724 8
3.6439 10
2.9782 6
2.4504 6
10 Cl 4.344 24
3.3343 6
3.3758 7
3.5995 8
3.8334 9
3.3343 6
3.3342 6
3.3759 7
3.3759 7
3.5995 8
3.5995 8
3.8334 9
3.8334 9
4.0008 6
4.1093 7
3.4062 8
3.6441 9
4.0007 6
4.0007 6
4.1093 7
4.1093 7
3.4061 8
3.4061 8
3.6441 9
3.644 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 8.468 16.937 0.082 89.29 6 60.4 107.9
2 1 0 4 12.018 24.035 0.116 43.25 6 88.9 113.6
3 1 1 0 12.023 24.046 0.116 43.21 6 41.4 24.5
4 1 1 3 14.135 28.271 0.137 30.7 12 3.9 0.3
5 0 0 6 14.771 29.542 0.143 27.95 2 298.0 274.7
6 2 0 2 14.78 29.559 0.143 27.92 6 121.3 136.2
7 2 0 -4 17.129 34.258 0.165 20.3 6 378.0 963.1
8 2 1 1 18.724 37.449 0.179 16.7 12 8.1 0.7
9 1 1 6 19.222 38.444 0.184 15.76 12 149.1 232.6
10 2 1 -2 19.229 38.458 0.184 15.75 12 183.0 350.1
11 1 0 -8 21.136 42.272 0.202 12.76 6 57.9 14.2
12 2 1 4 21.146 42.292 0.202 12.75 12 29.4 7.3
13 3 0 0 21.149 42.298 0.202 12.74 6 185.6 145.7
14 2 1 -5 22.495 44.99 0.214 11.09 12 23.4 4.0
15 2 0 8 24.609 49.218 0.233 9.05 6 282.2 239.1
16 2 2 0 24.621 49.241 0.233 9.04 6 275.3 227.3
17 1 1 9 25.816 51.632 0.243 8.11 12 157.3 133.3
18 2 1 7 25.821 51.643 0.243 8.11 12 173.2 161.5
19 2 2 3 25.828 51.657 0.244 8.11 12 151.3 123.2
20 3 1 -1 25.83 51.659 0.244 8.1 12 163.3 143.4
21 1 0 10 26.207 52.414 0.247 7.84 6 26.0 1.8
22 3 0 -6 26.218 52.436 0.247 7.83 6 167.1 72.6
23 3 0 6 26.218 52.436 0.247 7.83 6 71.2 13.2
24 3 1 2 26.223 52.447 0.247 7.83 12 50.6 13.3
25 2 1 -8 27.75 55.501 0.26 6.88 12 103.4 48.8
26 3 1 -4 27.758 55.517 0.26 6.88 12 49.4 11.1
27 3 1 5 28.873 57.746 0.27 6.29 12 12.8 0.7
28 2 0 -10 29.227 58.455 0.273 6.12 6 286.4 166.7
29 2 2 6 29.237 58.475 0.273 6.12 12 177.4 127.8
30 4 0 -2 29.243 58.485 0.273 6.11 6 195.4 77.5
31 0 0 12 30.658 61.315 0.285 5.5 2 260.0 41.1
32 4 0 4 30.677 61.355 0.285 5.49 6 332.7 201.9
33 3 1 -7 31.724 63.449 0.294 5.1 12 9.3 0.3
34 3 2 1 31.732 63.463 0.294 5.1 12 22.5 1.7
35 2 1 10 32.063 64.126 0.297 4.98 12 152.3 76.7
36 3 2 -2 32.077 64.155 0.297 4.98 12 183.5 111.3
37 1 1 12 33.423 66.846 0.308 4.56 12 72.7 16.0
38 3 1 8 33.435 66.869 0.308 4.56 12 43.4 5.7
39 3 2 4 33.442 66.883 0.308 4.55 12 153.6 71.3
40 4 1 0 33.444 66.888 0.308 4.55 12 105.6 33.7
41 2 1 -11 34.433 68.866 0.316 4.29 12 75.2 16.1
42 2 2 9 34.439 68.877 0.316 4.28 12 67.6 13.0
43 3 2 -5 34.447 68.893 0.316 4.28 12 73.1 15.2
44 4 1 -3 34.449 68.898 0.316 4.28 12 70.7 14.2
45 4 1 3 34.449 68.898 0.316 4.28 12 12.9 0.5
46 4 0 -8 36.089 72.179 0.329 3.9 6 203.9 53.8
47 3 2 7 37.066 74.131 0.337 3.71 12 17.3 0.7
48 1 0 -14 37.367 74.735 0.339 3.65 6 158.5 30.5
49 3 1 -10 37.381 74.762 0.339 3.65 12 91.6 20.3
50 4 1 -6 37.39 74.78 0.339 3.65 12 127.7 39.5
51 4 1 6 37.39 74.78 0.339 3.65 12 142.2 48.9
52 5 0 2 37.394 74.789 0.339 3.65 6 177.8 38.3
53 3 0 -12 38.656 77.312 0.349 3.44 6 120.3 16.5
54 3 0 12 38.656 77.312 0.349 3.44 6 150.3 25.8
55 3 2 -8 38.667 77.334 0.349 3.44 12 103.3 24.4
56 5 0 -4 38.674 77.347 0.349 3.44 6 162.6 30.2
57 3 3 0 38.676 77.352 0.349 3.44 6 27.5 0.9
58 2 1 13 39.605 79.209 0.356 3.31 12 72.5 11.5
59 3 1 11 39.611 79.223 0.356 3.3 12 68.3 10.2
60 3 3 3 39.627 79.253 0.357 3.3 12 67.3 9.9
61 4 2 -1 39.628 79.256 0.357 3.3 12 57.9 7.4
62 2 0 14 39.917 79.834 0.359 3.27 6 206.4 46.2
63 4 0 10 39.93 79.86 0.359 3.26 6 167.0 30.2
64 4 2 2 39.943 79.887 0.359 3.26 12 74.4 12.0
65 2 2 12 41.182 82.365 0.368 3.12 12 217.5 98.0
66 4 2 -4 41.2 82.4 0.368 3.12 12 212.8 93.7
67 1 1 15 42.11 84.22 0.375 3.03 12 30.5 1.9
68 4 1 -9 42.13 84.259 0.375 3.03 12 17.8 0.6
69 4 1 9 42.13 84.259 0.375 3.03 12 50.8 5.2
70 4 2 5 42.137 84.275 0.375 3.03 12 34.1 2.3
71 5 1 1 42.141 84.281 0.375 3.03 12 37.3 2.8
72 2 1 -14 42.426 84.852 0.377 3.0 12 43.8 3.8
73 3 2 10 42.439 84.879 0.377 3.0 12 32.4 2.1
74 3 3 6 42.448 84.896 0.377 3.0 12 72.2 10.4
75 5 1 -2 42.452 84.905 0.377 3.0 12 70.4 9.9
76 1 0 16 43.664 87.328 0.386 2.91 6 127.7 15.7
77 5 0 8 43.69 87.38 0.386 2.9 6 201.9 39.3
78 5 1 4 43.697 87.393 0.386 2.9 12 59.6 6.8
79 3 1 -13 44.609 89.217 0.393 2.85 12 62.9 7.5
80 3 2 -11 44.615 89.23 0.393 2.85 12 79.0 11.8
81 4 2 -7 44.625 89.25 0.393 2.85 12 56.2 6.0
82 5 1 -5 44.628 89.256 0.393 2.85 12 64.5 7.9
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 8.468 16.937 6.07396 107.9 11.2 11.4 5.6
2 1 0 4 12.018 24.035 4.29588 138.1 14.3 14.5 5.6
3 0 0 6 14.771 29.542 3.50833 410.9 42.7 42.8 5.6
4 2 0 4 17.129 34.258 3.03698 963.1 100.0 100.0 5.7
5 2 1 2 19.229 38.458 2.71588 582.7 60.5 60.3 5.7
6 3 0 0 21.149 42.298 2.47914 167.2 17.4 17.2 5.7
7 2 0 8 24.609 49.218 2.14794 466.4 48.4 47.7 5.7
8 3 1 1 25.83 51.659 2.05294 561.5 58.3 57.2 5.8
9 3 1 2 26.223 52.447 2.02426 100.9 10.5 10.3 5.8
10 2 1 8 27.75 55.501 1.92101 60.0 6.2 6.1 5.8
11 2 0 10 29.227 58.455 1.83188 371.9 38.6 37.6 5.8
12 4 0 4 30.677 61.355 1.75315 243.0 25.2 24.4 5.8
13 3 2 2 32.077 64.155 1.68427 188.0 19.5 18.8 5.9
14 4 1 0 33.444 66.888 1.62298 126.7 13.2 12.6 5.9
15 2 1 11 34.433 68.866 1.58189 58.9 6.1 5.9 5.9
16 4 0 8 36.089 72.179 1.51849 53.8 5.6 5.3 5.9
17 5 0 2 37.394 74.789 1.47285 177.5 18.4 17.4 6.0
18 5 0 4 38.674 77.347 1.4314 97.7 10.1 9.5 6.0
19 2 1 13 39.605 79.209 1.4031 39.1 4.1 3.8 6.0
20 2 0 14 39.917 79.834 1.39394 88.4 9.2 8.6 6.0
21 2 2 12 41.182 82.365 1.35842 191.7 19.9 18.5 6.1
22 4 2 5 42.137 84.275 1.3332 12.8 1.3 1.2 6.1
23 5 1 2 42.452 84.905 1.32517 26.1 2.7 2.5 6.1
24 5 0 8 43.69 87.38 1.2949 61.9 6.4 5.9 6.2
25 5 1 5 44.628 89.256 1.27325 33.1 3.4 3.1 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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