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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CHUBAROVITE
1
KZn(2)[BO(3)]Cl(2)
Hexagonal R 32 Z = 3
R =0.0201 NR =439
5 .7 .17
Ref.Str.:
Pekov I.V., Zubkova N.V., Pautov L.A., Yapaskurt V.O., Chukanov N.V.,
Lykova I.S., Britvin S.N., Sidorov E.G., Puscharovsky D.Yu. (2015)
* Canad. Mineral., 53, 273-284
L: $K1.05 Rb0.01 Zn2.0 B0.95 O2.92 Cl2.08$
R: Locality - he Great Tolbachik Fissure Eruption, Tolbachik volcano,
Kamchatka, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9429 alpha = 90.0
b = 4.9429 beta = 90.0
c = 26.348 gamma = 120.0
Unit cell volume (cub. angs.) = 557.5
Molar volume ( cub.cm/mol.) = 111.93
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.0 K = 1.00
2 0.6667 0.3333 0.0279 0.0 Zn = 1.00
3 0.6667 0.3333 0.1135 0.0 Cl = 1.00
4 0.0 0.7224 0.0 0.0 O = 1.00
5 0.0 0.0 0.0 0.0 B = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.6667 0.3333 0.0279
3 3 0.6667 0.3333 0.1135
4 4 0.0 0.7224 0.0
5 5 0.0 0.0 0.0
6 4 0.2776 0.2776 0.0
7 4 0.7224 0.0 0.0
8 1 0.6667 0.3333 0.8333
9 1 0.3333 0.6667 0.1667
10 2 0.3333 0.6667 0.3612
11 2 0.0 0.0 0.6946
12 3 0.3333 0.6667 0.4468
13 3 0.0 0.0 0.7802
14 4 0.9443 0.6109 0.3333
15 4 0.0557 0.6667 0.6667
16 5 0.6667 0.3333 0.3333
17 5 0.3333 0.6667 0.6667
18 4 0.3891 0.3333 0.3333
19 4 0.3333 0.3891 0.6667
20 4 0.6667 0.0557 0.3333
21 4 0.6109 0.9443 0.6667
22 2 0.3333 0.6667 0.9721
23 3 0.3333 0.6667 0.8865
24 2 0.6667 0.3333 0.6388
25 2 0.0 0.0 0.3054
26 3 0.6667 0.3333 0.5532
27 3 0.0 0.0 0.2198
X-ray density (g/cm cub.) = 2.68
MU (1/cm) = 192.678 Mass attenuation coefficient (cm**2/g) = 72.002
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 K 3.768 6
3.1791 3
3.1791 3
3.1791 3
3.1791 3
3.1791 3
3.1791 3
2 Zn 3.168 4
2.2554 3
1.9455 4
1.9455 4
1.9455 4
3 Cl 4.344 6
3.4911 4
3.4911 4
3.4911 4
3.9993 3
3.9993 3
3.9993 3
4 O 3.804 8
3.4911 3
2.3766 4
3.1199 4
3.1199 4
3.1199 4
2.3766 4
3.1199 4
3.4911 3
5 B 2.412 3
1.3721 4
1.3721 4
1.3721 4
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 3 5.032 10.063 0.057 257.03 2 118.2 2312.0
2 0 0 6 10.102 20.205 0.114 62.09 2 164.3 1078.6
3 1 0 1 10.504 21.008 0.118 57.27 6 60.2 400.8
4 1 0 -2 10.906 21.813 0.123 52.97 6 126.2 1628.1
5 1 0 4 12.392 24.784 0.139 40.56 6 160.3 2011.9
6 1 0 -5 13.405 26.81 0.15 34.36 6 101.0 676.9
7 0 0 9 15.255 30.51 0.171 26.09 2 97.6 160.0
8 1 0 7 15.813 31.627 0.177 24.14 6 8.6 3.4
9 1 0 -8 17.163 34.326 0.192 20.22 6 62.2 150.9
10 1 1 0 18.16 36.32 0.202 17.87 6 241.0 2003.7
11 1 1 3 18.891 37.783 0.21 16.38 12 44.0 122.2
12 1 0 10 20.077 40.155 0.223 14.31 6 204.1 1151.5
13 0 0 12 20.537 41.075 0.228 13.61 2 16.8 2.5
14 1 1 6 20.955 41.911 0.232 13.01 12 71.6 257.3
15 2 0 -1 21.166 42.332 0.234 12.72 6 76.7 144.4
16 2 0 2 21.383 42.767 0.237 12.43 6 128.7 397.3
17 1 0 -11 21.623 43.247 0.239 12.12 6 162.2 615.5
18 2 0 -4 22.235 44.47 0.246 11.39 6 103.0 233.4
19 2 0 5 22.857 45.715 0.252 10.7 6 113.5 265.9
20 1 1 9 24.072 48.144 0.265 9.51 12 35.2 45.5
21 2 0 -7 24.456 48.913 0.269 9.18 6 25.3 11.3
22 1 0 13 24.866 49.732 0.273 8.84 6 137.0 320.2
23 2 0 8 25.417 50.834 0.279 8.41 6 78.1 99.1
24 0 0 15 26.01 52.019 0.285 7.98 2 110.9 63.2
25 1 0 -14 26.558 53.115 0.29 7.61 6 84.0 103.7
26 2 0 -10 27.624 55.248 0.301 6.96 6 156.2 327.5
27 1 1 12 27.987 55.974 0.305 6.75 12 77.5 156.5
28 2 1 1 28.489 56.977 0.31 6.49 12 65.1 106.3
29 2 1 -2 28.663 57.327 0.311 6.4 12 110.3 300.7
30 2 0 11 28.858 57.715 0.313 6.3 6 160.1 311.8
31 2 1 4 29.356 58.712 0.318 6.06 12 94.7 210.1
32 2 1 -5 29.869 59.738 0.323 5.83 12 97.5 213.9
33 1 0 16 30.078 60.156 0.325 5.74 6 71.9 57.4
34 2 1 7 31.212 62.424 0.336 5.29 12 24.7 12.4
35 2 0 -13 31.561 63.123 0.34 5.16 6 104.2 108.1
36 0 0 18 31.751 63.502 0.342 5.09 2 17.0 0.9
37 1 0 -17 31.909 63.817 0.343 5.04 6 14.3 2.0
38 2 1 -8 32.035 64.069 0.344 4.99 12 68.0 89.2
39 1 1 15 32.547 65.095 0.349 4.83 12 148.9 413.0
40 3 0 0 32.672 65.344 0.35 4.79 6 217.0 435.2
41 2 0 14 33.025 66.051 0.354 4.68 6 58.2 30.6
42 3 0 -3 33.155 66.31 0.355 4.64 6 55.8 27.9
43 3 0 3 33.155 66.31 0.355 4.64 6 55.8 27.9
44 2 1 10 33.965 67.929 0.363 4.41 12 143.6 350.8
45 3 0 -6 34.584 69.168 0.368 4.25 6 82.9 56.3
46 3 0 6 34.584 69.168 0.368 4.25 6 82.9 56.3
47 2 1 -11 35.066 70.132 0.373 4.13 12 141.5 319.1
48 1 0 19 35.724 71.448 0.379 3.98 6 38.1 11.1
49 2 0 -16 36.17 72.34 0.383 3.88 6 48.1 17.4
50 3 0 -9 36.908 73.817 0.39 3.74 6 46.0 15.3
51 3 0 9 36.908 73.817 0.39 3.74 6 46.0 15.3
52 2 1 13 37.53 75.06 0.395 3.62 12 98.3 135.3
53 1 1 18 37.705 75.411 0.397 3.59 12 32.2 14.4
54 1 0 -20 37.717 75.434 0.397 3.59 6 72.7 36.6
55 2 0 17 37.851 75.702 0.398 3.57 6 2.0 0.0
56 0 0 21 37.874 75.749 0.399 3.56 2 115.8 30.8
57 2 2 0 38.561 77.121 0.405 3.45 6 168.8 190.1
58 2 1 -14 38.89 77.781 0.408 3.41 12 58.9 45.6
59 2 2 3 39.012 78.024 0.409 3.39 12 23.5 7.2
60 3 0 -12 40.076 80.153 0.418 3.25 6 29.0 5.3
61 3 0 12 40.076 80.153 0.418 3.25 6 29.0 5.3
62 2 2 6 40.357 80.715 0.42 3.21 12 48.4 29.1
63 3 1 -1 40.5 81.001 0.422 3.19 12 35.0 15.1
64 3 1 2 40.649 81.298 0.423 3.18 12 74.4 67.9
65 3 1 -4 41.243 82.485 0.428 3.11 12 93.6 105.3
66 2 0 -19 41.442 82.884 0.43 3.09 6 21.7 2.8
67 3 1 5 41.687 83.374 0.432 3.07 12 60.8 43.8
68 2 1 16 41.869 83.737 0.433 3.05 12 46.8 25.8
69 1 0 22 41.902 83.805 0.434 3.05 6 46.1 12.5
70 2 2 9 42.578 85.157 0.439 2.99 12 20.2 4.7
71 3 1 -7 42.867 85.735 0.442 2.96 12 5.8 0.4
72 2 0 20 43.36 86.72 0.446 2.93 6 52.6 15.7
73 2 1 -17 43.49 86.98 0.447 2.92 12 12.3 1.7
74 1 1 21 43.513 87.025 0.447 2.92 12 143.9 233.1
75 3 1 8 43.603 87.207 0.448 2.91 12 38.3 16.5
76 3 0 -15 44.067 88.134 0.451 2.88 6 94.6 49.8
77 3 0 15 44.067 88.134 0.451 2.88 6 94.6 49.8
78 1 0 -23 44.112 88.224 0.452 2.88 6 113.7 71.9
79 0 0 24 44.558 89.117 0.455 2.85 2 5.8 0.1
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 3 5.032 10.063 8.78267 2312.0 100.0 100.0 5.6
2 0 0 6 10.102 20.205 4.39133 1078.6 46.7 46.4 5.6
3 1 0 1 10.504 21.008 4.22528 400.8 17.3 17.2 5.6
4 1 0 2 10.906 21.813 4.07115 1628.1 70.4 69.9 5.6
5 1 0 4 12.392 24.784 3.58932 2011.9 87.0 86.2 5.6
6 1 0 5 13.405 26.81 3.32256 676.9 29.3 29.0 5.6
7 0 0 9 15.255 30.51 2.92756 160.0 6.9 6.8 5.6
8 1 0 8 17.163 34.326 2.61031 150.9 6.5 6.4 5.7
9 1 1 0 18.16 36.32 2.47145 2003.7 86.7 85.0 5.7
10 1 1 3 18.891 37.783 2.37905 122.2 5.3 5.2 5.7
11 1 0 10 20.077 40.155 2.24382 1151.5 49.8 48.7 5.7
12 1 1 6 20.955 41.911 2.15378 257.3 11.1 10.9 5.7
13 2 0 1 21.166 42.332 2.13331 144.4 6.2 6.1 5.7
14 2 0 2 21.383 42.767 2.11264 397.3 17.2 16.8 5.7
15 1 0 11 21.623 43.247 2.09029 615.5 26.6 25.9 5.7
16 2 0 4 22.235 44.47 2.03557 233.4 10.1 9.8 5.7
17 2 0 5 22.857 45.715 1.98301 265.9 11.5 11.2 5.7
18 1 1 9 24.072 48.144 1.88849 45.5 2.0 1.9 5.7
19 1 0 13 24.866 49.732 1.83182 320.2 13.8 13.4 5.7
20 2 0 8 25.417 50.834 1.79466 99.1 4.3 4.1 5.8
21 0 0 15 26.01 52.019 1.75653 63.2 2.7 2.6 5.8
22 1 0 14 26.558 53.115 1.72285 103.7 4.5 4.3 5.8
23 2 0 10 27.624 55.248 1.66128 327.5 14.2 13.6 5.8
24 1 1 12 27.987 55.974 1.64145 156.5 6.8 6.5 5.8
25 2 1 1 28.489 56.977 1.6149 106.3 4.6 4.4 5.8
26 2 1 2 28.663 57.327 1.60588 300.7 13.0 12.5 5.8
27 2 0 11 28.858 57.715 1.596 311.8 13.5 12.9 5.8
28 2 1 4 29.356 58.712 1.57124 210.1 9.1 8.7 5.8
29 2 1 5 29.869 59.738 1.54668 213.9 9.2 8.8 5.8
30 1 0 16 30.078 60.156 1.53695 57.4 2.5 2.4 5.8
31 2 0 13 31.561 63.123 1.47165 108.1 4.7 4.4 5.9
32 2 1 8 32.035 64.069 1.45218 89.2 3.9 3.7 5.9
33 1 1 15 32.547 65.095 1.43175 413.0 17.9 16.9 5.9
34 3 0 0 32.672 65.344 1.42689 435.2 18.8 17.8 5.9
35 2 0 14 33.025 66.051 1.41333 30.6 1.3 1.3 5.9
36 3 0 3 33.155 66.31 1.40843 55.8 2.4 2.3 5.9
37 2 1 10 33.965 67.929 1.37875 350.8 15.2 14.3 5.9
38 3 0 6 34.584 69.168 1.35705 112.6 4.9 4.6 5.9
39 2 1 11 35.066 70.132 1.34074 319.1 13.8 12.9 5.9
40 3 0 9 36.908 73.817 1.28265 30.5 1.3 1.2 6.0
41 2 1 13 37.53 75.06 1.26446 135.3 5.9 5.4 6.0
42 1 0 20 37.717 75.434 1.25912 51.0 2.2 2.0 6.0
43 0 0 21 37.874 75.749 1.25467 30.8 1.3 1.2 6.0
44 2 2 0 38.561 77.121 1.23573 190.1 8.2 7.6 6.0
45 2 1 14 38.89 77.781 1.22689 45.6 2.0 1.8 6.0
46 2 2 6 40.357 80.715 1.18953 29.1 1.3 1.2 6.1
47 3 1 2 40.649 81.298 1.18245 67.9 2.9 2.7 6.1
48 3 1 4 41.243 82.485 1.16842 105.3 4.6 4.2 6.1
49 3 1 5 41.687 83.374 1.15821 43.8 1.9 1.7 6.1
50 2 1 16 41.869 83.737 1.15411 25.8 1.1 1.0 6.1
51 1 1 21 43.513 87.025 1.11876 234.8 10.2 9.2 6.1
52 3 0 15 44.067 88.134 1.10752 99.6 4.3 3.9 6.2
53 1 0 23 44.112 88.224 1.10662 71.9 3.1 2.8 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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