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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WADSLEYITE
12, beta, at 17 GPa+1400'C, f-olivine
Mg(2)SiO(4)
Orthorhombic I mma Z = 8
R =0.046 NR =495
4 .5 .1905
Ref.Str.:
S.D. Jacobsen et al. (2005)
* Amer. Mineral., 90, 61-70
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.6998 alpha = 90.0
b = 11.4383 beta = 90.0
c = 8.2573 gamma = 90.0
Unit cell volume (cub. angs.) = 538.34
Molar volume ( cub.cm/mol.) = 40.53
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Mg = 1.00
2 0.0 0.25 0.9703 0.0 Mg = 1.00
3 0.25 0.1275 0.25 0.0 Mg = 1.00
4 0.0 0.1198 0.6169 0.0 Si = 1.00
5 0.0 0.25 0.2169 0.0 O = 1.00
6 0.0 0.25 0.7169 0.0 O = 1.00
7 0.0 0.9898 0.2554 0.0 O = 1.00
8 0.2613 0.1226 0.9925 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.25 0.9703
3 3 0.25 0.1275 0.25
4 4 0.0 0.1198 0.6169
5 5 0.0 0.25 0.2169
6 6 0.0 0.25 0.7169
7 7 0.0 0.9898 0.2554
8 8 0.2613 0.1226 0.9925
9 1 0.5 0.0 0.5
10 2 0.5 0.75 0.4703
11 3 0.25 0.8725 0.75
12 4 0.5 0.8802 0.1169
13 5 0.5 0.75 0.7169
14 6 0.5 0.75 0.2169
15 7 0.5 0.0102 0.7554
16 8 0.2387 0.8774 0.4925
17 3 0.75 0.1275 0.25
18 8 0.7387 0.1226 0.9925
19 3 0.75 0.8725 0.75
20 8 0.7613 0.8774 0.4925
21 2 0.5 0.25 0.5297
22 4 0.5 0.1198 0.8831
23 5 0.5 0.25 0.2831
24 6 0.5 0.25 0.7831
25 7 0.5 0.9898 0.2446
26 8 0.7613 0.1226 0.5075
27 2 0.0 0.75 0.0297
28 4 0.0 0.8802 0.3831
29 5 0.0 0.75 0.7831
30 6 0.0 0.75 0.2831
31 7 0.0 0.0102 0.7446
32 8 0.7387 0.8774 0.0075
33 8 0.2387 0.1226 0.5075
34 8 0.2613 0.8774 0.0075
35 1 0.0 0.5 0.0
36 3 0.75 0.3725 0.25
37 4 0.0 0.3802 0.6169
38 7 0.0 0.5102 0.2554
39 8 0.7387 0.3774 0.9925
40 1 0.5 0.5 0.5
41 3 0.75 0.6275 0.75
42 4 0.5 0.6198 0.1169
43 7 0.5 0.4898 0.7554
44 8 0.7613 0.6226 0.4925
45 3 0.25 0.3725 0.25
46 8 0.2613 0.3774 0.9925
47 3 0.25 0.6275 0.75
48 8 0.2387 0.6226 0.4925
49 4 0.5 0.3802 0.8831
50 7 0.5 0.5102 0.2446
51 8 0.2387 0.3774 0.5075
52 4 0.0 0.6198 0.3831
53 7 0.0 0.4898 0.7446
54 8 0.2613 0.6226 0.0075
55 8 0.7613 0.3774 0.5075
56 8 0.7387 0.6226 0.0075
X-ray density (g/cm cub.) = 3.47
MU (1/cm) = 106.427 Mass attenuation coefficient (cm**2/g) = 30.665
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg 2.52 6
2.1121 7
2.0468 8
2.0468 8
2.1121 7
2.0468 8
2.0468 8
2 Mg 2.52 6
2.0363 5
2.0922 6
2.0918 8
2.0918 8
2.0918 8
2.0918 8
3 Mg 2.52 6
2.0172 5
2.124 7
2.128 8
2.0172 5
2.124 7
2.128 8
4 Si 2.1 4
1.7033 6
1.6331 8
1.6385 7
1.6331 8
5 O 3.264 12
2.9928 7
2.7884 8
2.7884 8
2.9019 5
2.9019 5
3.1196 8
3.1196 8
2.9928 7
2.7884 8
2.7884 8
3.1196 8
3.1196 8
6 O 3.264 12
3.0855 8
3.0855 8
2.9018 6
2.9018 6
2.6389 8
2.7528 7
2.6389 8
3.0855 8
3.0855 8
2.6389 8
2.7528 7
2.6389 8
7 O 3.264 12
2.9928 5
3.0394 8
2.7088 8
3.0394 8
2.7088 8
2.8513 7
2.8513 7
2.9139 8
2.7528 6
2.8395 8
2.9139 8
2.8395 8
8 O 3.264 12
2.7884 5
3.0855 6
3.0394 7
2.7088 7
2.7207 8
2.9791 8
3.1196 5
2.6389 6
2.9139 7
2.8395 7
2.8076 8
2.9143 8
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 1 1 6.607 13.213 0.075 148.13 4 0.2 0.0
2 0 2 0 7.74 15.481 0.087 107.3 2 7.1 3.7
3 1 0 1 9.451 18.903 0.107 71.24 4 0.8 0.1
4 0 0 2 10.753 21.505 0.121 54.55 2 11.2 4.7
5 1 2 1 12.262 24.524 0.138 41.47 8 5.8 3.8
6 0 3 1 12.857 25.715 0.144 37.53 4 0.2 0.0
7 0 2 2 13.303 26.606 0.149 34.92 4 4.9 1.1
8 1 1 2 13.887 27.775 0.156 31.88 8 66.7 391.7
9 0 4 0 15.627 31.253 0.175 24.77 2 84.1 120.9
10 2 0 0 15.681 31.362 0.175 24.58 2 84.4 121.0
11 0 1 3 16.729 33.458 0.187 21.38 4 122.7 444.4
12 2 1 1 17.083 34.165 0.191 20.42 8 95.6 515.2
13 2 2 0 17.577 35.153 0.196 19.19 4 4.4 0.5
14 1 3 2 17.843 35.686 0.199 18.57 8 56.9 166.0
15 1 0 3 18.106 36.212 0.202 17.98 4 110.6 303.8
16 1 4 1 18.39 36.779 0.205 17.38 8 133.0 848.2
17 0 4 2 19.127 38.255 0.213 15.94 4 39.5 34.4
18 2 0 2 19.173 38.346 0.213 15.85 4 24.2 12.8
19 1 2 3 19.798 39.596 0.22 14.77 8 12.4 6.2
20 0 3 3 20.191 40.383 0.224 14.13 4 76.3 113.5
21 0 5 1 20.45 40.901 0.227 13.74 4 39.4 29.4
22 2 3 1 20.493 40.987 0.227 13.67 8 84.0 266.3
23 2 2 2 20.791 41.583 0.23 13.24 8 4.8 0.8
24 0 0 4 21.909 43.819 0.242 11.77 2 197.1 315.5
25 2 4 0 22.432 44.865 0.248 11.16 4 214.3 707.5
26 2 1 3 23.257 46.513 0.256 10.29 8 0.4 0.0
27 0 2 4 23.372 46.744 0.258 10.17 4 16.0 3.6
28 1 1 4 23.736 47.473 0.261 9.82 8 39.4 42.1
29 0 6 0 23.832 47.664 0.262 9.73 2 17.4 2.0
30 1 5 2 24.078 48.156 0.265 9.51 8 37.7 37.3
31 1 4 3 24.284 48.569 0.267 9.33 8 26.6 18.2
32 3 0 1 24.583 49.167 0.27 9.07 4 25.1 7.9
33 2 4 2 25.135 50.271 0.276 8.62 8 6.1 0.9
34 1 6 1 25.858 51.717 0.283 8.08 8 10.0 2.2
35 3 2 1 25.93 51.861 0.284 8.03 8 3.6 0.3
36 0 5 3 25.965 51.931 0.284 8.01 4 80.9 72.3
37 2 3 3 26.001 52.002 0.285 7.98 8 29.3 18.9
38 2 5 1 26.215 52.429 0.287 7.84 8 55.7 67.0
39 0 6 2 26.426 52.853 0.289 7.69 4 11.6 1.4
40 1 3 4 26.444 52.888 0.289 7.68 8 57.1 69.1
41 3 1 2 26.83 53.66 0.293 7.43 8 48.3 47.8
42 0 4 4 27.401 54.801 0.299 7.09 4 47.1 21.7
43 2 0 4 27.435 54.87 0.299 7.06 4 84.1 68.9
44 0 1 5 28.116 56.232 0.306 6.68 4 29.8 8.2
45 2 2 4 28.687 57.374 0.312 6.39 8 13.5 3.2
46 0 7 1 28.72 57.441 0.312 6.37 4 5.3 0.2
47 1 0 5 29.052 58.105 0.315 6.21 4 95.3 77.7
48 2 6 0 29.086 58.172 0.316 6.19 4 15.2 2.0
49 3 3 2 29.333 58.667 0.318 6.07 8 48.7 39.7
50 3 0 3 29.514 59.028 0.32 5.99 4 109.8 99.7
51 3 4 1 29.71 59.42 0.322 5.9 8 92.9 140.5
52 1 2 5 30.261 60.522 0.327 5.66 8 10.3 1.7
53 0 3 5 30.55 61.101 0.33 5.54 4 71.8 39.5
54 1 6 3 30.647 61.294 0.331 5.51 8 0.1 0.0
55 3 2 3 30.711 61.423 0.332 5.48 8 10.3 1.6
56 2 5 3 30.966 61.933 0.334 5.38 8 24.7 9.0
57 1 5 4 31.363 62.725 0.338 5.23 8 50.6 37.0
58 2 6 2 31.379 62.757 0.338 5.23 8 10.9 1.7
59 1 7 2 31.646 63.293 0.341 5.13 8 55.3 43.3
60 2 4 4 32.256 64.513 0.346 4.92 8 269.5 986.3
61 0 8 0 32.598 65.195 0.35 4.81 2 282.5 264.8
62 4 0 0 32.722 65.444 0.351 4.77 2 286.1 269.5
63 2 1 5 32.906 65.813 0.353 4.71 8 33.2 14.3
64 0 7 3 33.244 66.488 0.356 4.61 4 110.8 78.1
65 0 6 4 33.366 66.733 0.357 4.58 4 26.5 4.4
66 2 7 1 33.459 66.917 0.358 4.55 8 61.6 47.6
67 4 1 1 33.551 67.101 0.359 4.52 8 2.1 0.1
68 3 1 4 33.718 67.435 0.36 4.48 8 32.0 12.6
69 1 4 5 33.732 67.465 0.36 4.47 8 10.7 1.4
70 4 2 0 33.855 67.71 0.362 4.44 4 3.8 0.1
71 3 5 2 33.991 67.982 0.363 4.4 8 34.0 14.0
72 0 0 6 34.036 68.071 0.363 4.39 2 17.4 0.9
73 3 4 3 34.157 68.315 0.364 4.36 8 5.0 0.3
74 1 8 1 34.278 68.556 0.366 4.33 8 4.5 0.2
75 0 8 2 34.759 69.518 0.37 4.2 4 9.8 0.6
76 4 0 2 34.88 69.76 0.371 4.17 4 4.4 0.1
77 0 5 5 35.118 70.236 0.373 4.12 4 80.6 36.9
78 0 2 6 35.148 70.295 0.374 4.11 4 0.2 0.0
79 2 3 5 35.148 70.296 0.374 4.11 8 13.6 2.1
80 1 1 6 35.431 70.861 0.376 4.04 8 38.2 16.3
81 3 6 1 35.446 70.893 0.376 4.04 8 7.6 0.6
82 4 3 1 35.773 71.546 0.379 3.97 8 2.2 0.1
83 3 3 4 35.935 71.87 0.381 3.93 8 44.5 21.5
84 4 2 2 35.98 71.96 0.381 3.92 8 3.4 0.1
85 2 8 0 37.066 74.132 0.391 3.71 4 56.4 16.3
86 4 4 0 37.154 74.309 0.392 3.69 4 58.4 17.4
87 1 3 6 37.604 75.209 0.396 3.61 8 42.9 18.4
88 2 7 3 37.677 75.355 0.397 3.6 8 27.9 7.7
89 4 1 3 37.765 75.53 0.398 3.58 8 86.5 74.0
90 2 6 4 37.793 75.587 0.398 3.58 8 23.8 5.6
91 0 9 1 37.822 75.645 0.398 3.57 4 2.5 0.0
92 1 7 4 38.04 76.079 0.4 3.54 8 23.1 5.2
93 3 0 5 38.17 76.34 0.401 3.52 4 98.0 46.6
94 0 4 6 38.4 76.801 0.403 3.48 4 27.6 3.6
95 2 0 6 38.43 76.859 0.403 3.48 4 8.5 0.3
96 1 8 3 38.459 76.917 0.404 3.47 8 79.4 60.4
97 2 8 2 39.12 78.241 0.41 3.37 8 14.6 2.0
98 1 6 5 39.177 78.355 0.41 3.36 8 3.3 0.1
99 4 4 2 39.207 78.414 0.41 3.36 8 2.0 0.0
100 3 2 5 39.235 78.47 0.411 3.36 8 9.7 0.9
101 2 5 5 39.464 78.928 0.413 3.32 8 13.9 1.8
102 2 2 6 39.492 78.985 0.413 3.32 8 5.5 0.3
103 3 6 3 39.579 79.158 0.414 3.31 8 1.7 0.0
104 4 3 3 39.893 79.787 0.416 3.27 8 56.8 29.2
105 4 5 1 40.065 80.129 0.418 3.25 8 25.1 5.7
106 3 5 4 40.221 80.442 0.419 3.23 8 40.5 14.6
107 1 9 2 40.42 80.84 0.421 3.2 8 28.7 7.3
108 3 7 2 40.477 80.955 0.421 3.2 8 48.1 20.4
109 0 8 4 40.945 81.891 0.425 3.14 4 115.2 57.6
110 0 1 7 41.03 82.06 0.426 3.13 4 31.1 4.2
111 4 0 4 41.06 82.119 0.426 3.13 4 114.7 56.9
112 0 7 5 41.54 83.081 0.43 3.08 4 36.8 5.8
113 1 0 7 41.823 83.646 0.433 3.05 4 8.7 0.3
114 1 5 6 41.837 83.674 0.433 3.05 8 32.3 8.8
115 0 9 3 41.88 83.76 0.433 3.05 4 64.2 17.4
116 2 9 1 42.078 84.156 0.435 3.03 8 71.3 42.5
117 4 2 4 42.106 84.213 0.435 3.03 8 9.3 0.7
118 0 10 0 42.332 84.663 0.437 3.01 2 13.2 0.4
119 3 4 5 42.388 84.777 0.438 3.0 8 23.6 4.6
120 4 6 0 42.445 84.891 0.438 3.0 4 12.1 0.6
121 2 4 6 42.642 85.283 0.44 2.98 8 17.7 2.6
122 1 2 7 42.867 85.734 0.442 2.96 8 20.8 3.6
123 3 8 1 42.896 85.792 0.442 2.96 8 14.6 1.7
124 5 0 1 43.009 86.019 0.443 2.95 4 11.4 0.5
125 0 3 7 43.12 86.24 0.444 2.94 4 24.4 2.4
126 0 6 6 43.655 87.31 0.448 2.91 4 4.4 0.1
127 1 10 1 43.88 87.761 0.45 2.89 8 14.0 1.6
128 3 1 6 43.979 87.957 0.451 2.89 8 38.3 11.7
129 5 2 1 44.05 88.1 0.451 2.88 8 3.5 0.1
130 4 5 3 44.078 88.155 0.452 2.88 8 59.4 28.0
131 0 10 2 44.33 88.66 0.454 2.86 4 19.3 1.5
132 4 6 2 44.443 88.886 0.455 2.86 8 7.7 0.5
133 5 1 2 44.766 89.533 0.457 2.84 8 38.9 11.9
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 1 1 2 13.887 27.775 3.20932 391.7 39.7 41.4 5.6
2 0 4 0 15.627 31.253 2.85958 120.9 12.3 12.8 5.6
3 2 0 0 15.681 31.362 2.8499 121.0 12.3 12.8 5.6
4 0 1 3 16.729 33.458 2.67605 444.4 45.1 46.8 5.7
5 2 1 1 17.083 34.165 2.62222 515.2 52.2 54.2 5.7
6 1 3 2 17.843 35.686 2.5139 166.0 16.8 17.4 5.7
7 1 0 3 18.106 36.212 2.47857 303.8 30.8 31.9 5.7
8 1 4 1 18.39 36.779 2.44165 848.2 86.0 89.0 5.7
9 0 4 2 19.127 38.255 2.35078 34.4 3.5 3.6 5.7
10 2 0 2 19.173 38.346 2.3454 12.8 1.3 1.3 5.7
11 0 3 3 20.191 40.383 2.23168 113.5 11.5 11.9 5.7
12 0 5 1 20.45 40.901 2.20462 29.4 3.0 3.1 5.7
13 2 3 1 20.493 40.987 2.20017 266.3 27.0 27.8 5.7
14 0 0 4 21.909 43.819 2.06433 315.5 32.0 32.9 5.7
15 2 4 0 22.432 44.865 2.0186 707.5 71.7 73.6 5.7
16 1 1 4 23.736 47.473 1.91359 42.1 4.3 4.4 5.7
17 1 5 2 24.078 48.156 1.88805 37.3 3.8 3.9 5.7
18 1 4 3 24.284 48.569 1.87294 18.2 1.8 1.9 5.7
19 0 5 3 25.965 51.931 1.75932 72.3 7.3 7.5 5.8
20 2 3 3 26.001 52.002 1.75706 18.9 1.9 1.9 5.8
21 2 5 1 26.215 52.429 1.74376 67.0 6.8 6.9 5.8
22 1 3 4 26.444 52.888 1.72972 70.6 7.2 7.3 5.8
23 3 1 2 26.83 53.66 1.70663 47.8 4.8 4.9 5.8
24 0 4 4 27.401 54.801 1.67376 21.7 2.2 2.2 5.8
25 2 0 4 27.435 54.87 1.67182 68.9 7.0 7.1 5.8
26 1 0 5 29.052 58.105 1.58622 77.7 7.9 8.0 5.8
27 3 3 2 29.333 58.667 1.57235 39.7 4.0 4.1 5.8
28 3 0 3 29.514 59.028 1.5636 99.7 10.1 10.2 5.8
29 3 4 1 29.71 59.42 1.5542 140.5 14.2 14.4 5.8
30 0 3 5 30.55 61.101 1.51541 39.5 4.0 4.0 5.8
31 1 5 4 31.363 62.725 1.48002 38.7 3.9 3.9 5.8
32 1 7 2 31.646 63.293 1.46811 43.3 4.4 4.4 5.9
33 2 4 4 32.256 64.513 1.44326 986.3 100.0 100.0 5.9
34 0 8 0 32.598 65.195 1.42979 264.8 26.8 26.8 5.9
35 4 0 0 32.722 65.444 1.42495 269.5 27.3 27.3 5.9
36 2 1 5 32.906 65.813 1.41787 14.3 1.5 1.5 5.9
37 0 7 3 33.244 66.488 1.40509 78.1 7.9 7.9 5.9
38 2 7 1 33.459 66.917 1.39712 47.6 4.8 4.8 5.9
39 3 1 4 33.718 67.435 1.38764 14.0 1.4 1.4 5.9
40 3 5 2 33.991 67.982 1.3778 14.0 1.4 1.4 5.9
41 0 5 5 35.118 70.236 1.33901 36.9 3.7 3.7 5.9
42 1 1 6 35.431 70.861 1.32872 17.0 1.7 1.7 5.9
43 3 3 4 35.935 71.87 1.31252 21.5 2.2 2.2 5.9
44 2 8 0 37.066 74.132 1.27797 16.3 1.7 1.6 6.0
45 4 4 0 37.154 74.309 1.27538 17.4 1.8 1.7 6.0
46 1 3 6 37.604 75.209 1.26233 18.4 1.9 1.8 6.0
47 4 1 3 37.765 75.53 1.25775 79.6 8.1 7.9 6.0
48 3 0 5 38.17 76.34 1.24641 46.6 4.7 4.6 6.0
49 1 8 3 38.459 76.917 1.2385 60.4 6.1 6.0 6.0
50 4 3 3 39.893 79.787 1.20101 29.2 3.0 2.9 6.0
51 3 5 4 40.221 80.442 1.19287 14.6 1.5 1.4 6.0
52 3 7 2 40.477 80.955 1.1866 20.4 2.1 2.0 6.1
53 0 8 4 40.945 81.891 1.17539 57.6 5.8 5.6 6.1
54 4 0 4 41.06 82.119 1.1727 61.1 6.2 6.0 6.1
55 0 9 3 41.88 83.76 1.15386 17.4 1.8 1.7 6.1
56 2 9 1 42.078 84.156 1.14943 43.2 4.4 4.2 6.1
57 3 1 6 43.979 87.957 1.10929 11.7 1.2 1.1 6.2
58 4 5 3 44.078 88.155 1.10731 28.0 2.8 2.7 6.2
59 5 1 2 44.766 89.533 1.09381 11.9 1.2 1.1 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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