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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HAGGERTYITE
1
(Ba,K)(Fe,Ti,Mg)(13)O(19)
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
18 .9 .1900
Ref.Str.:
Grey I.E., Velde D., Criddle A.J. (1998)
* Amer. Mineral., 83, 1323-1329
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.9369 alpha = 90.0
b = 5.9369 beta = 90.0
c = 23.3445 gamma = 120.0
Unit cell volume (cub. angs.) = 712.58
Molar volume ( cub.cm/mol.) = 214.61
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.75 0.01 Ba = 0.69, K = 0.31
2 0.0 0.0 0.0 0.01 Fe = 0.38, Ti = 0.56, Mg = 0.06
3 0.0 0.0 0.2586 0.01 Fe = 0.38, Ti = 0.09, Mg = 0.03
4 0.3333 0.6667 0.0266 0.01 Fe = 0.72, Ti = 0.22, Mg = 0.06
5 0.3333 0.6667 0.1903 0.01 Fe = 0.32, Ti = 0.62, Mg = 0.06
6 0.1678 0.3356 0.8924 0.01 Fe = 0.44, Ti = 0.5 , Mg = 0.06
7 0.0 0.0 0.1523 0.02 O = 1.00
8 0.3333 0.6667 0.9408 0.01 O = 1.00
9 0.1841 0.3682 0.25 0.01 O = 1.00
10 0.1495 0.299 0.0529 0.01 O = 1.00
11 0.4998 0.9996 0.1504 0.01 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.75
2 2 0.0 0.0 0.0
3 3 0.0 0.0 0.2586
4 4 0.3333 0.6667 0.0266
5 5 0.3333 0.6667 0.1903
6 6 0.1678 0.3356 0.8924
7 7 0.0 0.0 0.1523
8 8 0.3333 0.6667 0.9408
9 9 0.1841 0.3682 0.25
10 10 0.1495 0.299 0.0529
11 11 0.4998 0.9996 0.1504
12 6 0.6644 0.8322 0.8924
13 6 0.1678 0.8322 0.8924
14 9 0.6318 0.8159 0.25
15 9 0.1841 0.8159 0.25
16 10 0.701 0.8505 0.0529
17 10 0.1495 0.8505 0.0529
18 11 0.0004 0.5002 0.1504
19 11 0.4998 0.5002 0.1504
20 1 0.6667 0.3333 0.25
21 2 0.0 0.0 0.5
22 3 0.0 0.0 0.7586
23 4 0.6667 0.3333 0.5266
24 5 0.6667 0.3333 0.6903
25 6 0.8322 0.6644 0.3924
26 7 0.0 0.0 0.6523
27 8 0.6667 0.3333 0.4408
28 9 0.8159 0.6318 0.75
29 10 0.8505 0.701 0.5529
30 11 0.5002 0.0004 0.6504
31 6 0.3356 0.1678 0.3924
32 6 0.8322 0.1678 0.3924
33 9 0.3682 0.1841 0.75
34 9 0.8159 0.1841 0.75
35 10 0.299 0.1495 0.5529
36 10 0.8505 0.1495 0.5529
37 11 0.9996 0.4998 0.6504
38 11 0.5002 0.4998 0.6504
39 3 0.0 0.0 0.2414
40 4 0.3333 0.6667 0.4734
41 5 0.3333 0.6667 0.3097
42 6 0.1678 0.3356 0.6076
43 7 0.0 0.0 0.3477
44 8 0.3333 0.6667 0.5592
45 10 0.1495 0.299 0.4471
46 11 0.4998 0.9996 0.3496
47 6 0.6644 0.8322 0.6076
48 6 0.1678 0.8322 0.6076
49 10 0.701 0.8505 0.4471
50 10 0.1495 0.8505 0.4471
51 11 0.0004 0.5002 0.3496
52 11 0.4998 0.5002 0.3496
53 3 0.0 0.0 0.7414
54 4 0.6667 0.3333 0.9734
55 5 0.6667 0.3333 0.8097
56 6 0.8322 0.6644 0.1076
57 7 0.0 0.0 0.8477
58 8 0.6667 0.3333 0.0592
59 10 0.8505 0.701 0.9471
60 11 0.5002 0.0004 0.8496
61 6 0.3356 0.1678 0.1076
62 6 0.8322 0.1678 0.1076
63 10 0.299 0.1495 0.9471
64 10 0.8505 0.1495 0.9471
65 11 0.9996 0.4998 0.8496
66 11 0.5002 0.4998 0.8496
X-ray density (g/cm cub.) = 4.73
MU (1/cm) = 699.686 Mass attenuation coefficient (cm**2/g) = 147.92
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba ,K 3.288 12
2.9742 9
2.9736 9
2.8896 11
2.9736 9
2.9741 9
2.9738 9
2.9739 9
2.8896 11
2.8899 11
2.8896 11
2.8896 11
2.8899 11
2 Fe ,Ti ,Mg 2.592 6
1.9719 10
1.9719 10
1.9719 10
1.9719 10
1.9719 10
1.9719 10
3 Fe ,Ti ,Mg 2.592 5
2.4815 7
1.9037 9
1.9037 9
1.9038 9
2.08 7
4 Fe ,Ti ,Mg 2.592 4
2.003 8
1.9877 10
1.9877 10
1.9872 10
5 Fe ,Ti ,Mg 2.592 6
2.0725 9
1.9491 11
2.0725 9
2.0721 9
1.9491 11
1.9496 11
6 Fe ,Ti ,Mg 2.592 6
2.0428 8
2.0168 7
2.0777 10
2.0777 10
1.9801 11
1.98 11
7 O 3.264 12
2.9641 9
2.7835 10
2.9688 11
2.9688 11
2.9641 9
2.9641 9
2.7835 10
2.7835 10
2.9687 11
2.9688 11
2.9688 11
2.9688 11
8 O 3.264 12
3.2284 10
3.2284 10
3.228 10
2.9776 10
2.977 10
2.7343 11
2.9771 10
2.9776 10
2.9773 10
2.9774 10
2.7343 11
2.7346 11
9 O 3.264 8
2.9641 7
2.6579 9
2.6579 9
2.8398 11
2.8398 11
2.9641 7
2.8398 11
2.8398 11
10 O 3.264 10
2.7835 7
3.2284 8
2.6627 10
2.6627 10
2.9066 11
2.9066 11
2.9776 8
2.977 8
2.9092 10
2.9092 10
11 O 3.264 11
2.9688 7
2.9688 7
2.8398 9
2.8398 9
2.9066 10
2.9066 10
2.972 11
2.9649 11
2.972 11
2.9649 11
2.7343 8
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 0 0 2 4.395 8.79 0.043 337.59 2 4.2 2.3
2 0 0 4 8.816 17.632 0.086 82.21 2 12.2 4.8
3 1 0 0 10.019 20.037 0.097 63.17 6 12.8 12.2
4 1 0 1 10.261 20.523 0.1 60.11 12 24.8 87.3
5 1 0 2 10.959 21.917 0.106 52.45 12 40.6 204.3
6 1 0 3 12.035 24.07 0.117 43.12 12 10.5 11.3
7 0 0 6 13.291 26.582 0.129 34.99 2 131.2 237.1
8 1 0 4 13.406 26.812 0.13 34.36 12 21.1 36.1
9 1 0 5 14.998 29.995 0.145 27.05 12 7.3 3.4
10 1 0 6 16.756 33.512 0.161 21.3 12 31.5 50.1
11 1 1 0 17.537 35.074 0.168 19.29 6 216.8 1070.8
12 0 0 8 17.85 35.7 0.171 18.56 2 206.4 311.4
13 1 1 2 18.114 36.229 0.174 17.97 12 59.3 149.2
14 1 0 7 18.644 37.288 0.179 16.86 12 228.0 2071.4
15 1 1 4 19.759 39.517 0.189 14.83 12 258.7 2345.4
16 2 0 0 20.361 40.722 0.194 13.87 6 108.7 193.8
17 2 0 1 20.49 40.98 0.196 13.68 12 64.5 134.5
18 1 0 8 20.637 41.275 0.197 13.46 12 72.4 166.8
19 2 0 2 20.872 41.743 0.199 13.13 12 46.8 67.8
20 2 0 3 21.496 42.992 0.205 12.29 12 190.0 1048.8
21 1 1 6 22.272 44.544 0.212 11.34 12 57.2 87.9
22 2 0 4 22.346 44.692 0.213 11.26 12 3.5 0.3
23 0 0 10 22.529 45.059 0.214 11.05 2 38.7 6.5
24 1 0 9 22.721 45.441 0.216 10.84 12 22.8 13.3
25 2 0 5 23.403 46.806 0.222 10.14 12 165.9 659.4
26 2 0 6 24.647 49.294 0.233 9.02 12 153.2 500.0
27 1 0 10 24.885 49.77 0.235 8.82 12 30.2 19.0
28 1 1 8 25.457 50.913 0.24 8.38 12 27.2 14.6
29 2 0 7 26.06 52.12 0.246 7.94 12 28.2 15.0
30 1 0 11 27.127 54.254 0.255 7.25 12 87.2 130.4
31 0 0 12 27.373 54.747 0.257 7.1 2 47.1 6.2
32 2 1 0 27.405 54.81 0.257 7.08 12 0.4 0.0
33 2 1 1 27.508 55.016 0.258 7.02 24 24.5 19.8
34 2 0 8 27.626 55.252 0.259 6.95 12 30.9 15.6
35 2 1 2 27.815 55.629 0.261 6.85 24 5.5 1.0
36 2 1 3 28.321 56.642 0.265 6.57 24 14.5 6.5
37 2 1 4 29.021 58.041 0.271 6.22 24 17.7 9.2
38 1 1 10 29.173 58.346 0.272 6.15 12 63.8 59.1
39 2 0 9 29.332 58.664 0.274 6.07 12 104.4 156.5
40 1 0 12 29.446 58.892 0.275 6.02 12 32.5 15.0
41 2 1 5 29.904 59.809 0.279 5.81 24 5.2 0.7
42 2 1 6 30.964 61.928 0.288 5.38 24 27.8 19.7
43 2 0 10 31.169 62.338 0.289 5.3 12 91.0 103.7
44 3 0 0 31.46 62.92 0.292 5.2 6 171.0 179.6
45 3 0 1 31.555 63.109 0.293 5.16 12 0.4 0.0
46 3 0 2 31.837 63.674 0.295 5.06 12 51.6 31.8
47 1 0 13 31.844 63.688 0.295 5.06 12 17.5 3.7
48 2 1 7 32.189 64.379 0.298 4.94 24 196.2 899.6
49 3 0 3 32.304 64.608 0.299 4.9 12 31.9 11.8
50 0 0 14 32.44 64.88 0.3 4.86 2 268.4 137.8
51 3 0 4 32.953 65.905 0.304 4.7 12 210.3 491.2
52 2 0 11 33.13 66.259 0.306 4.65 12 315.0 1089.4
53 1 1 12 33.348 66.697 0.307 4.58 12 89.4 86.5
54 2 1 8 33.573 67.147 0.309 4.52 24 85.3 155.4
55 3 0 5 33.777 67.553 0.311 4.46 12 8.2 0.7
56 1 0 14 34.328 68.655 0.315 4.31 12 35.7 13.0
57 3 0 6 34.771 69.542 0.319 4.2 12 46.9 21.8
58 2 1 9 35.108 70.217 0.321 4.12 24 26.8 14.0
59 2 0 12 35.212 70.423 0.322 4.09 12 88.8 76.2
60 3 0 7 35.929 71.859 0.328 3.93 12 18.2 3.1
61 2 1 10 36.79 73.58 0.335 3.76 24 38.9 26.8
62 1 0 15 36.905 73.81 0.336 3.74 12 65.2 37.5
63 2 2 0 37.06 74.119 0.337 3.71 6 511.5 1146.5
64 3 0 8 37.248 74.496 0.338 3.67 12 27.5 6.6
65 2 2 2 37.409 74.817 0.34 3.65 12 5.2 0.2
66 2 0 13 37.416 74.831 0.34 3.64 12 109.0 102.4
67 0 0 16 37.81 75.621 0.343 3.58 2 81.6 9.4
68 1 1 14 37.971 75.941 0.344 3.55 12 51.5 22.3
69 2 2 4 38.45 76.899 0.348 3.47 12 1.9 0.0
70 2 1 11 38.616 77.232 0.349 3.45 24 78.4 100.1
71 3 0 9 38.722 77.444 0.35 3.43 12 6.9 0.4
72 3 1 0 38.848 77.695 0.351 3.41 12 0.9 0.0
73 3 1 1 38.934 77.868 0.351 3.4 24 26.0 10.8
74 3 1 2 39.192 78.383 0.353 3.36 24 24.9 9.8
75 1 0 16 39.588 79.175 0.356 3.31 12 12.1 1.1
76 3 1 3 39.62 79.241 0.356 3.3 24 0.2 0.0
77 2 0 14 39.746 79.491 0.357 3.29 12 191.1 283.6
78 2 2 6 40.166 80.332 0.361 3.23 12 84.6 54.7
79 3 1 4 40.219 80.437 0.361 3.23 24 18.9 5.5
80 3 0 10 40.35 80.7 0.362 3.21 12 52.8 21.2
81 2 1 12 40.586 81.171 0.364 3.18 24 42.7 27.5
82 3 1 5 40.985 81.969 0.367 3.14 24 16.6 4.1
83 3 1 6 41.917 83.834 0.373 3.05 24 16.7 4.0
84 3 0 11 42.132 84.264 0.375 3.03 12 3.9 0.1
85 2 0 15 42.21 84.42 0.376 3.02 12 10.4 0.8
86 1 0 17 42.392 84.784 0.377 3.0 12 48.5 16.7
87 2 2 8 42.541 85.082 0.378 2.99 12 150.3 159.7
88 2 1 13 42.704 85.407 0.379 2.98 24 27.7 10.8
89 3 1 7 43.015 86.03 0.381 2.95 24 160.4 359.1
90 1 1 16 43.086 86.173 0.382 2.95 12 101.3 71.5
91 0 0 18 43.605 87.21 0.386 2.91 2 14.6 0.2
92 3 0 12 44.071 88.142 0.389 2.88 12 79.0 42.4
93 4 0 0 44.097 88.194 0.389 2.88 6 78.3 20.9
94 4 0 1 44.181 88.362 0.39 2.87 12 52.4 18.6
95 3 1 8 44.278 88.556 0.39 2.87 24 50.7 34.9
96 4 0 2 44.433 88.867 0.391 2.86 12 24.5 4.0
97 2 0 16 44.822 89.644 0.394 2.84 12 38.4 9.9
98 4 0 3 44.854 89.708 0.394 2.84 12 143.6 138.2
99 2 1 14 44.977 89.954 0.395 2.83 24 23.0 7.1
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 1 10.261 20.523 5.02117 87.3 3.7 3.8 5.6
2 1 0 2 10.959 21.917 4.70525 204.3 8.7 8.8 5.6
3 0 0 6 13.291 26.582 3.89075 237.1 10.1 10.2 5.6
4 1 0 4 13.406 26.812 3.85792 36.1 1.5 1.6 5.6
5 1 0 6 16.756 33.512 3.10254 50.1 2.1 2.1 5.7
6 1 1 0 17.537 35.074 2.96845 1070.8 45.7 45.9 5.7
7 0 0 8 17.85 35.7 2.91806 311.4 13.3 13.3 5.7
8 1 1 2 18.114 36.229 2.87687 149.2 6.4 6.4 5.7
9 1 0 7 18.644 37.288 2.7979 2071.4 88.3 88.5 5.7
10 1 1 4 19.759 39.517 2.64586 2345.4 100.0 100.0 5.7
11 2 0 0 20.361 40.722 2.57075 193.8 8.3 8.3 5.7
12 2 0 1 20.49 40.98 2.55531 134.5 5.7 5.7 5.7
13 1 0 8 20.637 41.275 2.53782 166.8 7.1 7.1 5.7
14 2 0 2 20.872 41.743 2.51058 67.8 2.9 2.9 5.7
15 2 0 3 21.496 42.992 2.44099 1048.8 44.7 44.6 5.7
16 1 1 6 22.272 44.544 2.36001 87.9 3.7 3.7 5.7
17 2 0 5 23.403 46.806 2.25195 659.4 28.1 27.9 5.7
18 2 0 6 24.647 49.294 2.14485 500.0 21.3 21.1 5.7
19 1 0 11 27.127 54.254 1.96169 130.4 5.6 5.5 5.8
20 1 1 10 29.173 58.346 1.83499 59.1 2.5 2.5 5.8
21 2 0 9 29.332 58.664 1.8259 156.5 6.7 6.5 5.8
22 2 0 10 31.169 62.338 1.72822 103.7 4.4 4.3 5.8
23 3 0 0 31.46 62.92 1.71384 179.6 7.7 7.4 5.9
24 3 0 2 31.837 63.674 1.69565 35.5 1.5 1.5 5.9
25 2 1 7 32.189 64.379 1.67904 899.6 38.4 37.2 5.9
26 0 0 14 32.44 64.88 1.66746 137.8 5.9 5.7 5.9
27 3 0 4 32.953 65.905 1.6444 491.2 20.9 20.2 5.9
28 2 0 11 33.13 66.259 1.63661 1089.4 46.4 44.9 5.9
29 1 1 12 33.348 66.697 1.6271 86.5 3.7 3.6 5.9
30 2 1 8 33.573 67.147 1.61746 155.4 6.6 6.4 5.9
31 2 0 12 35.212 70.423 1.55127 76.2 3.3 3.1 5.9
32 2 1 10 36.79 73.58 1.49354 26.8 1.1 1.1 6.0
33 1 0 15 36.905 73.81 1.48956 37.5 1.6 1.5 6.0
34 2 2 0 37.06 74.119 1.48423 1146.5 48.9 46.5 6.0
35 2 0 13 37.416 74.831 1.47214 102.4 4.4 4.2 6.0
36 2 1 11 38.616 77.232 1.43321 100.1 4.3 4.0 6.0
37 2 0 14 39.746 79.491 1.39895 283.6 12.1 11.4 6.0
38 2 2 6 40.166 80.332 1.38675 54.7 2.3 2.2 6.0
39 2 1 12 40.586 81.171 1.37486 27.5 1.2 1.1 6.1
40 2 2 8 42.541 85.082 1.32293 159.7 6.8 6.3 6.1
41 3 1 7 43.015 86.03 1.31116 359.1 15.3 14.2 6.1
42 1 1 16 43.086 86.173 1.30941 71.5 3.0 2.8 6.1
43 3 0 12 44.071 88.142 1.28597 63.3 2.7 2.5 6.2
44 3 1 8 44.278 88.556 1.2812 34.9 1.5 1.4 6.2
45 4 0 3 44.854 89.708 1.26819 138.2 5.9 5.4 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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