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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GATEDALITE
1, t-braunite
(Zr,Mn'')(Mn'',Mn''',Fe,Mg)(6)SiO(12)
Tetragonal * I4(1)/acd Z = 8
*I4(1)/acd
15 .1 .16
Ref.Str.:
Halenius U., Bosi F. (2015)
* Mineral. Mag., 79, 625-634
L: $Zr0.49 Mn2+2 Mn3+3.4 Mg0.48 Ca0.02 Zn0.01 Ce0.01 Al0.01 Fe0.58 Si1 O12$
R: Locality - Langban deposit, Langban, Sweden.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.4668 alpha = 90.0
b = 9.4668 beta = 90.0
c = 18.8701 gamma = 90.0
Unit cell volume (cub. angs.) = 1691.14
Molar volume ( cub.cm/mol.) = 127.33
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.25 0.125 0.0 Zr = 0.49, Mn = 0.4 , Mg = 0.11
2 0.0 0.0 0.0 0.0 Mn = 0.97, Mg = 0.03
3 0.25 0.2172 0.0 0.0 Mn = 0.62, Fe = 0.29, Mg = 0.09
4 0.2354 0.4854 0.125 0.0 Mn = 0.92, Mg = 0.09
5 0.0 0.25 0.375 0.0 Si = 1.00
6 0.1464 0.8576 0.946 0.0 O = 1.00
7 0.1389 0.0782 0.0584 0.0 O = 1.00
8 0.082 0.1371 0.9247 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.25 0.125
2 2 0.0 0.0 0.0
3 3 0.25 0.2172 0.0
4 4 0.2354 0.4854 0.125
5 5 0.0 0.25 0.375
6 6 0.1464 0.8576 0.946
7 7 0.1389 0.0782 0.0584
8 8 0.082 0.1371 0.9247
9 1 0.0 0.75 0.875
10 3 0.75 0.7829 0.0
11 4 0.7646 0.5146 0.875
12 5 0.0 0.75 0.625
13 6 0.8536 0.1424 0.054
14 7 0.8611 0.9218 0.9416
15 8 0.918 0.8629 0.0753
16 1 0.5 0.25 0.375
17 2 0.5 0.0 0.5
18 3 0.75 0.2172 0.5
19 4 0.7354 0.4854 0.375
20 5 0.5 0.25 0.125
21 6 0.6464 0.8576 0.554
22 7 0.6389 0.0782 0.4416
23 8 0.582 0.1371 0.5753
24 1 0.5 0.75 0.625
25 3 0.25 0.7829 0.5
26 4 0.2646 0.5146 0.625
27 5 0.5 0.75 0.875
28 6 0.3536 0.1424 0.446
29 7 0.3611 0.9218 0.5584
30 8 0.418 0.8629 0.4247
31 2 0.0 0.5 0.0
32 3 0.25 0.7171 0.0
33 4 0.2354 0.9854 0.875
34 6 0.1464 0.3577 0.054
35 7 0.1389 0.5782 0.9416
36 8 0.082 0.6371 0.0753
37 3 0.75 0.2829 0.0
38 4 0.7646 0.0146 0.125
39 6 0.8536 0.6424 0.946
40 7 0.8611 0.4218 0.0584
41 8 0.918 0.3629 0.9247
42 2 0.5 0.5 0.5
43 3 0.75 0.7171 0.5
44 4 0.7354 0.9854 0.625
45 6 0.6464 0.3577 0.446
46 7 0.6389 0.5782 0.5584
47 8 0.582 0.6371 0.4247
48 3 0.25 0.2829 0.5
49 4 0.2646 0.0146 0.375
50 6 0.3536 0.6424 0.554
51 7 0.3611 0.4218 0.4416
52 8 0.418 0.3629 0.5753
53 1 0.0 0.25 0.625
54 2 0.0 0.0 0.5
55 4 0.7646 0.4854 0.625
56 5 0.0 0.25 0.875
57 6 0.8536 0.8576 0.446
58 7 0.8611 0.0782 0.5584
59 8 0.918 0.1371 0.4247
60 1 0.0 0.75 0.375
61 4 0.2354 0.5146 0.375
62 5 0.0 0.75 0.125
63 6 0.1464 0.1424 0.554
64 7 0.1389 0.9218 0.4416
65 8 0.082 0.8629 0.5753
66 1 0.5 0.25 0.875
67 2 0.5 0.0 0.0
68 4 0.2646 0.4854 0.875
69 5 0.5 0.25 0.625
70 6 0.3536 0.8576 0.054
71 7 0.3611 0.0782 0.9416
72 8 0.418 0.1371 0.0753
73 1 0.5 0.75 0.125
74 4 0.7354 0.5146 0.125
75 5 0.5 0.75 0.375
76 6 0.6464 0.1424 0.946
77 7 0.6389 0.9218 0.0584
78 8 0.582 0.8629 0.9247
79 2 0.0 0.5 0.5
80 4 0.7646 0.9854 0.375
81 6 0.8536 0.3577 0.554
82 7 0.8611 0.5782 0.4416
83 8 0.918 0.6371 0.5753
84 4 0.2354 0.0146 0.625
85 6 0.1464 0.6424 0.446
86 7 0.1389 0.4218 0.5584
87 8 0.082 0.3629 0.4247
88 2 0.5 0.5 0.0
89 4 0.2646 0.9854 0.125
90 6 0.3536 0.3577 0.946
91 7 0.3611 0.5782 0.0584
92 8 0.418 0.6371 0.9247
93 4 0.7354 0.0146 0.875
94 6 0.6464 0.6424 0.054
95 7 0.6389 0.4218 0.9416
96 8 0.582 0.3629 0.0753
97 2 0.75 0.25 0.75
98 2 0.75 0.75 0.25
99 3 0.5329 0.5 0.75
100 3 0.9671 0.5 0.25
101 6 0.8924 0.3964 0.696
102 6 0.6076 0.6036 0.196
103 7 0.6718 0.3889 0.8084
104 7 0.8282 0.6111 0.3084
105 8 0.6129 0.332 0.6747
106 8 0.8871 0.668 0.1747
107 3 0.9671 0.0 0.75
108 3 0.5329 0.0 0.25
109 6 0.6076 0.1036 0.804
110 6 0.8924 0.8964 0.304
111 7 0.8282 0.1111 0.6916
112 7 0.6718 0.8889 0.1916
113 8 0.8871 0.168 0.8253
114 8 0.6129 0.832 0.3253
115 2 0.25 0.25 0.75
116 2 0.25 0.75 0.25
117 3 0.0329 0.5 0.75
118 3 0.4671 0.5 0.25
119 6 0.3923 0.3964 0.804
120 6 0.1077 0.6036 0.304
121 7 0.1718 0.3889 0.6916
122 7 0.3282 0.6111 0.1916
123 8 0.1129 0.332 0.8253
124 8 0.3871 0.668 0.3253
125 3 0.4671 0.0 0.75
126 3 0.0329 0.0 0.25
127 6 0.1076 0.1036 0.696
128 6 0.3924 0.8964 0.196
129 7 0.3282 0.1111 0.8084
130 7 0.1718 0.8889 0.3084
131 8 0.3871 0.168 0.6747
132 8 0.1129 0.832 0.1747
133 2 0.75 0.25 0.25
134 2 0.75 0.75 0.75
135 6 0.8924 0.1036 0.196
136 6 0.6076 0.8964 0.696
137 7 0.6718 0.1111 0.3084
138 7 0.8282 0.8889 0.8084
139 8 0.6129 0.168 0.1747
140 8 0.8871 0.832 0.6747
141 6 0.6076 0.3964 0.304
142 6 0.8924 0.6036 0.804
143 7 0.8282 0.3889 0.1916
144 7 0.6718 0.6111 0.6916
145 8 0.8871 0.332 0.3253
146 8 0.6129 0.668 0.8253
147 2 0.25 0.25 0.25
148 2 0.25 0.75 0.75
149 6 0.3923 0.1036 0.304
150 6 0.1077 0.8964 0.804
151 7 0.1718 0.1111 0.1916
152 7 0.3282 0.8889 0.6916
153 8 0.1129 0.168 0.3253
154 8 0.3871 0.832 0.8253
155 6 0.1076 0.3964 0.196
156 6 0.3924 0.6036 0.696
157 7 0.3282 0.3889 0.3084
158 7 0.1718 0.6111 0.8084
159 8 0.3871 0.332 0.1747
160 8 0.1129 0.668 0.6747
X-ray density (g/cm cub.) = 4.76
MU (1/cm) = 142.677 Mass attenuation coefficient (cm**2/g) = 29.947
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zr ,Mn ,Mg 2.724 8
2.4401 7
2.1809 6
2.1809 6
2.4401 7
2.1809 6
2.4401 7
2.4401 7
2.1809 6
2 Mn ,Mg 2.724 6
2.185 6
1.8684 7
2.0747 8
2.185 6
1.8684 7
2.0747 8
3 Mn ,Fe ,Mg 2.724 6
2.0129 7
2.2629 8
1.9411 6
2.0129 7
2.2629 8
1.9411 6
4 Mn ,Mg 2.724 6
1.9921 6
2.2473 8
1.941 7
1.941 7
1.9921 6
2.2473 8
5 Si 2.1 4
1.6207 8
1.6207 8
1.6207 8
1.6207 8
6 O 3.264 9
2.9765 7
2.7441 8
2.7696 7
3.2599 8
2.6481 7
2.8276 6
2.9148 7
2.7305 6
3.2314 8
7 O 3.264 10
2.9765 6
2.6387 8
2.7696 6
2.9372 8
2.6481 6
2.9148 6
3.0469 7
2.7189 8
3.2107 8
2.5519 7
8 O 3.264 10
2.7441 6
2.6387 7
3.2599 6
2.9372 7
2.6427 8
2.7189 7
2.6485 8
2.6485 8
3.2107 7
3.2314 6
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 1 2 9.43 18.859 0.092 71.59 8 122.6 301.1
2 2 0 0 10.893 21.785 0.106 53.11 4 45.8 15.6
3 0 0 4 10.93 21.859 0.106 52.73 2 37.8 5.3
4 2 0 2 12.205 24.411 0.118 41.87 8 35.0 14.3
5 2 1 1 12.505 25.01 0.121 39.79 16 41.5 38.4
6 2 1 3 14.754 29.508 0.142 28.02 16 132.2 274.0
7 2 2 0 15.5 31.0 0.149 25.21 4 3.8 0.1
8 2 0 4 15.527 31.054 0.15 25.11 8 25.7 4.6
9 3 1 2 18.268 36.536 0.175 17.64 16 16.6 2.7
10 1 1 6 18.314 36.629 0.176 17.54 8 29.2 4.2
11 2 1 5 18.512 37.024 0.177 17.13 16 45.3 19.7
12 2 2 4 19.127 38.255 0.183 15.94 8 1155.6 5953.3
13 2 0 6 19.966 39.932 0.191 14.49 8 14.3 0.8
14 3 2 1 20.118 40.235 0.192 14.25 16 1.9 0.0
15 3 1 4 20.724 41.448 0.198 13.34 16 60.7 27.5
16 3 2 3 21.664 43.327 0.206 12.07 16 55.0 20.4
17 4 0 0 22.206 44.412 0.211 11.42 4 671.8 720.8
18 0 0 8 22.285 44.569 0.212 11.33 2 661.5 346.7
19 4 0 2 22.932 45.865 0.218 10.62 8 37.8 4.3
20 4 1 1 23.106 46.213 0.219 10.44 16 81.1 38.4
21 2 1 7 23.164 46.327 0.22 10.38 16 30.2 5.3
22 3 3 2 24.325 48.651 0.23 9.29 8 268.3 187.0
23 3 1 6 24.362 48.724 0.231 9.26 16 233.5 282.5
24 4 1 3 24.501 49.002 0.232 9.14 16 39.9 8.1
25 3 2 5 24.519 49.039 0.232 9.12 16 271.2 375.6
26 4 2 0 24.995 49.991 0.236 8.73 8 43.1 4.5
27 4 0 4 25.013 50.027 0.236 8.72 8 1.0 0.0
28 2 0 8 25.067 50.135 0.237 8.68 8 7.5 0.1
29 4 2 2 25.661 51.322 0.242 8.23 16 40.6 7.6
30 4 1 5 27.129 54.258 0.255 7.25 16 12.0 0.6
31 4 2 4 27.59 55.179 0.259 6.98 16 45.1 7.9
32 2 2 8 27.64 55.28 0.259 6.95 8 29.7 1.7
33 4 0 6 28.229 56.457 0.264 6.62 8 30.7 1.8
34 4 3 1 28.346 56.692 0.265 6.56 16 194.7 139.1
35 3 2 7 28.395 56.791 0.266 6.53 16 59.2 12.8
36 2 1 9 28.428 56.856 0.266 6.52 16 36.6 4.9
37 3 1 8 28.867 57.733 0.27 6.3 16 10.4 0.4
38 5 1 2 29.407 58.814 0.274 6.04 16 176.8 105.6
39 3 3 6 29.439 58.879 0.275 6.02 8 30.9 1.6
40 1 1 10 29.504 59.008 0.275 5.99 8 159.4 42.6
41 4 3 3 29.562 59.123 0.276 5.97 16 27.2 2.5
42 4 2 6 30.62 61.24 0.285 5.52 16 88.4 24.1
43 2 0 10 30.683 61.366 0.285 5.49 8 24.9 1.0
44 5 2 1 30.731 61.463 0.286 5.47 16 63.7 12.4
45 4 1 7 30.779 61.557 0.286 5.45 16 191.6 112.0
46 5 1 4 31.181 62.362 0.289 5.3 16 15.3 0.7
47 5 2 3 31.891 63.783 0.295 5.04 16 103.3 30.1
48 4 3 5 31.907 63.813 0.295 5.04 16 38.4 4.2
49 4 4 0 32.309 64.618 0.299 4.9 4 1065.0 777.8
50 4 0 8 32.37 64.74 0.299 4.88 8 1175.1 1886.0
51 3 2 9 33.089 66.178 0.305 4.66 16 11.9 0.4
52 5 3 2 33.989 67.977 0.312 4.4 16 74.1 13.5
53 5 1 6 34.018 68.037 0.313 4.39 16 103.4 26.3
54 3 1 10 34.078 68.156 0.313 4.38 16 110.2 29.7
55 5 2 5 34.146 68.292 0.314 4.36 16 39.7 3.8
56 2 1 11 34.235 68.47 0.314 4.34 16 98.3 23.4
57 6 0 0 34.535 69.069 0.317 4.26 4 45.9 1.3
58 4 4 4 34.549 69.099 0.317 4.26 8 18.0 0.4
59 4 2 8 34.594 69.187 0.317 4.24 16 26.1 1.6
60 0 0 12 34.667 69.335 0.318 4.23 2 10.1 0.0
61 6 0 2 35.084 70.168 0.321 4.12 8 104.6 12.6
62 6 1 1 35.217 70.434 0.322 4.09 16 37.4 3.2
63 4 3 7 35.261 70.522 0.323 4.08 16 158.1 57.1
64 4 1 9 35.29 70.58 0.323 4.08 16 239.3 130.6
65 5 3 4 35.637 71.273 0.326 4.0 16 23.7 1.3
66 6 1 3 36.303 72.606 0.331 3.86 16 232.9 117.0
67 6 2 0 36.696 73.392 0.334 3.78 8 2.0 0.0
68 6 0 4 36.71 73.421 0.334 3.78 8 65.1 4.5
69 2 0 12 36.825 73.651 0.335 3.75 8 41.7 1.8
70 6 2 2 37.232 74.464 0.338 3.68 16 69.3 9.9
71 4 0 10 37.318 74.635 0.339 3.66 8 62.1 3.9
72 5 4 1 37.362 74.724 0.339 3.65 16 224.5 103.0
73 5 2 7 37.405 74.809 0.34 3.65 16 5.1 0.1
74 5 1 8 37.815 75.63 0.343 3.57 16 10.7 0.2
75 5 3 6 38.317 76.634 0.347 3.49 16 31.9 2.0
76 3 3 10 38.374 76.747 0.347 3.48 8 44.3 1.9
77 5 4 3 38.424 76.849 0.347 3.48 16 41.0 3.3
78 6 1 5 38.438 76.877 0.348 3.47 16 179.3 62.5
79 3 2 11 38.523 77.047 0.348 3.46 16 110.8 23.8
80 6 2 4 38.824 77.648 0.35 3.42 16 751.7 1079.5
81 2 2 12 38.937 77.873 0.351 3.4 8 844.2 677.5
82 6 0 6 39.364 78.728 0.355 3.34 8 90.1 7.6
83 4 2 10 39.42 78.84 0.355 3.33 16 46.8 4.1
84 6 3 1 39.464 78.927 0.355 3.32 16 38.3 2.7
85 4 3 9 39.534 79.068 0.356 3.32 16 68.5 8.7
86 3 1 12 39.979 79.958 0.359 3.26 16 22.7 0.9
87 6 3 3 40.509 81.019 0.363 3.19 16 205.3 75.3
88 5 4 5 40.523 81.047 0.363 3.19 16 30.2 1.6
89 4 1 11 40.607 81.214 0.364 3.18 16 37.7 2.5
90 2 1 13 40.649 81.298 0.364 3.18 16 99.5 17.6
91 4 4 8 40.945 81.891 0.366 3.14 8 606.3 323.3
92 6 2 6 41.437 82.874 0.37 3.09 16 63.4 6.9
93 6 1 7 41.577 83.154 0.371 3.08 16 21.5 0.8
94 5 2 9 41.605 83.21 0.371 3.08 16 12.4 0.3
95 5 3 8 41.976 83.952 0.374 3.04 16 5.7 0.1
96 5 5 2 42.438 84.876 0.377 3.0 8 53.4 2.4
97 7 1 2 42.438 84.876 0.377 3.0 16 140.6 33.2
98 5 1 10 42.521 85.043 0.378 2.99 16 21.8 0.8
99 6 3 5 42.585 85.169 0.378 2.99 16 109.6 20.1
100 1 1 14 42.604 85.209 0.378 2.99 8 185.8 28.8
101 6 4 0 42.948 85.896 0.381 2.96 8 2.6 0.0
102 6 0 8 43.003 86.006 0.381 2.95 8 64.0 3.4
103 4 0 12 43.072 86.145 0.382 2.95 8 7.5 0.0
104 6 4 2 43.464 86.928 0.385 2.92 16 110.1 19.8
105 7 2 1 43.589 87.179 0.385 2.91 16 2.3 0.0
106 2 0 14 43.63 87.259 0.386 2.91 8 36.4 1.1
107 5 4 7 43.631 87.261 0.386 2.91 16 63.2 6.5
108 7 1 4 43.986 87.972 0.388 2.89 16 92.8 13.9
109 7 2 3 44.62 89.239 0.393 2.85 16 194.2 60.1
110 4 3 11 44.716 89.433 0.393 2.84 16 17.0 0.5
111 3 2 13 44.758 89.515 0.394 2.84 16 38.4 2.3
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 1 2 9.43 18.859 5.45953 301.1 5.1 5.1 5.6
2 2 1 3 14.754 29.508 3.51221 274.0 4.6 4.6 5.6
3 2 2 4 19.127 38.255 2.72976 5953.3 100.0 100.0 5.7
4 4 0 0 22.206 44.412 2.3667 720.8 12.1 12.0 5.7
5 0 0 8 22.285 44.569 2.35876 346.7 5.8 5.8 5.7
6 3 3 2 24.325 48.651 2.17145 187.0 3.1 3.1 5.7
7 3 1 6 24.362 48.724 2.16837 282.5 4.7 4.7 5.7
8 3 2 5 24.519 49.039 2.15533 383.7 6.4 6.4 5.7
9 4 3 1 28.346 56.692 1.8839 139.1 2.3 2.3 5.8
10 5 1 2 29.407 58.814 1.82166 105.6 1.8 1.7 5.8
11 4 1 7 30.779 61.557 1.74795 112.0 1.9 1.8 5.8
12 4 4 0 32.309 64.618 1.67351 777.8 13.1 12.6 5.9
13 4 0 8 32.37 64.74 1.6707 1886.0 31.7 30.6 5.9
14 4 1 9 35.29 70.58 1.54827 187.7 3.2 3.0 5.9
15 6 1 3 36.303 72.606 1.51077 117.0 2.0 1.9 6.0
16 5 4 1 37.362 74.724 1.47395 103.0 1.7 1.6 6.0
17 6 1 5 38.438 76.877 1.43879 65.8 1.1 1.0 6.0
18 6 2 4 38.824 77.648 1.42674 1079.5 18.1 17.1 6.0
19 2 2 12 38.937 77.873 1.42325 677.5 11.4 10.7 6.0
20 6 3 3 40.509 81.019 1.377 76.9 1.3 1.2 6.1
21 4 4 8 40.945 81.891 1.36488 323.3 5.4 5.1 6.1
22 7 2 3 44.62 89.239 1.27344 60.1 1.0 0.9 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)
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