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
19, syn, f-olivine
(Mg,Co)(2)SiO(4)
Orthorhombic I mma Z = 8
R =0.0235 NR =762
11 .10 .16
Ref.Str.:
Li Zhang, J.R. Smyth, J. Allaz, T. Kawazoe, S.D. Jacobsen, Zh. Jin (2016)
* Amer. Mineral., 101, 2322-2330
L: $Mg1.85 Co0.10 Si0.98 O4$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.6913 alpha = 90.0
b = 11.4978 beta = 90.0
c = 8.2593 gamma = 90.0
Unit cell volume (cub. angs.) = 540.47
Molar volume ( cub.cm/mol.) = 40.69
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 = 0.96, Co = 0.04
2 0.0 0.25 0.9704 0.0 Mg = 0.97, Co = 0.03
3 0.25 0.1249 0.25 0.0 Mg = 0.88, Fe = 0.04
4 0.0 0.1205 0.6162 0.0 Si = 0.98, Co = 0.02
5 0.0 0.25 0.2205 0.0 O = 1.00
6 0.0 0.25 0.716 0.0 O = 1.00
7 0.0 0.9885 0.256 0.0 O = 1.00
8 0.2609 0.1232 0.9936 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 0.9704
3 3 0.25 0.1249 0.25
4 4 0.0 0.1205 0.6162
5 5 0.0 0.25 0.2205
6 6 0.0 0.25 0.716
7 7 0.0 0.9885 0.256
8 8 0.2609 0.1232 0.9936
9 1 0.5 0.0 0.5
10 2 0.5 0.75 0.4704
11 3 0.25 0.8751 0.75
12 4 0.5 0.8795 0.1162
13 5 0.5 0.75 0.7205
14 6 0.5 0.75 0.216
15 7 0.5 0.0115 0.756
16 8 0.2391 0.8768 0.4936
17 3 0.75 0.1249 0.25
18 8 0.7391 0.1232 0.9936
19 3 0.75 0.8751 0.75
20 8 0.7609 0.8768 0.4936
21 2 0.5 0.25 0.5296
22 4 0.5 0.1205 0.8838
23 5 0.5 0.25 0.2795
24 6 0.5 0.25 0.784
25 7 0.5 0.9885 0.244
26 8 0.7609 0.1232 0.5064
27 2 0.0 0.75 0.0296
28 4 0.0 0.8795 0.3838
29 5 0.0 0.75 0.7795
30 6 0.0 0.75 0.284
31 7 0.0 0.0115 0.744
32 8 0.7391 0.8768 0.0064
33 8 0.2391 0.1232 0.5064
34 8 0.2609 0.8768 0.0064
35 1 0.0 0.5 0.0
36 3 0.75 0.3751 0.25
37 4 0.0 0.3795 0.6162
38 7 0.0 0.5115 0.256
39 8 0.7391 0.3768 0.9936
40 1 0.5 0.5 0.5
41 3 0.75 0.6249 0.75
42 4 0.5 0.6205 0.1162
43 7 0.5 0.4885 0.756
44 8 0.7609 0.6232 0.4936
45 3 0.25 0.3751 0.25
46 8 0.2609 0.3768 0.9936
47 3 0.25 0.6249 0.75
48 8 0.2391 0.6232 0.4936
49 4 0.5 0.3795 0.8838
50 7 0.5 0.5115 0.244
51 8 0.2391 0.3768 0.5064
52 4 0.0 0.6205 0.3838
53 7 0.0 0.4885 0.744
54 8 0.2609 0.6232 0.0064
55 8 0.7609 0.3768 0.5064
56 8 0.7391 0.6232 0.0064
X-ray density (g/cm cub.) = 3.49
MU (1/cm) = 164.726 Mass attenuation coefficient (cm**2/g) = 47.171
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mg ,Co 2.568 6
2.1184 7
2.0528 8
2.0528 8
2.1184 7
2.0528 8
2.0528 8
2 Mg ,Co 2.568 6
2.0654 5
2.1012 6
2.0897 8
2.0897 8
2.0897 8
2.0897 8
3 Mg ,Fe 2.592 6
2.0374 5
2.1186 7
2.1186 8
2.0374 5
2.1186 7
2.1186 8
4 Si ,Co 2.568 4
1.7022 6
1.6355 8
1.6387 7
1.6355 8
5 O 3.264 12
3.021 7
2.8003 8
2.8003 8
2.8871 5
2.8871 5
3.0908 8
3.0908 8
3.021 7
2.8003 8
2.8003 8
3.0908 8
3.0908 8
6 O 3.264 12
3.0962 8
3.0962 8
2.9005 6
2.9005 6
2.6411 8
2.7518 7
2.6411 8
3.0962 8
3.0962 8
2.6411 8
2.7518 7
2.6411 8
7 O 3.264 12
3.021 5
3.0495 8
2.7117 8
3.0495 8
2.7117 8
2.8474 7
2.8474 7
2.9203 8
2.7518 6
2.8466 8
2.9203 8
2.8466 8
8 O 3.264 12
2.8003 5
3.0962 6
3.0495 7
2.7117 7
2.7217 8
2.9696 8
3.0908 5
2.6411 6
2.9203 7
2.8466 7
2.835 8
2.9158 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 1 1 7.663 15.326 0.075 109.53 4 3.3 1.7
2 0 2 0 8.951 17.902 0.087 79.69 2 8.8 4.3
3 1 0 1 11.003 22.006 0.107 52.0 4 2.2 0.3
4 0 0 2 12.509 25.018 0.121 39.76 2 17.5 8.3
5 1 2 1 14.255 28.511 0.138 30.15 8 3.7 1.1
6 0 3 1 14.909 29.818 0.144 27.4 4 0.2 0.0
7 0 2 2 15.467 30.934 0.149 25.32 4 3.0 0.3
8 1 1 2 16.182 32.363 0.156 22.97 8 65.9 273.2
9 0 4 0 18.13 36.26 0.174 17.93 2 80.1 78.8
10 2 0 0 18.32 36.64 0.176 17.53 2 89.6 96.4
11 0 1 3 19.516 39.033 0.187 15.24 4 120.2 301.7
12 2 1 1 19.965 39.929 0.191 14.49 8 93.5 347.3
13 2 2 0 20.532 41.063 0.196 13.62 4 2.8 0.1
14 1 3 2 20.798 41.596 0.198 13.23 8 57.4 119.4
15 1 0 3 21.156 42.312 0.202 12.73 4 114.2 227.2
16 1 4 1 21.41 42.821 0.204 12.4 8 134.5 614.6
17 0 4 2 22.28 44.56 0.212 11.33 4 39.8 24.5
18 2 0 2 22.441 44.881 0.213 11.15 4 23.2 8.2
19 1 2 3 23.142 46.285 0.22 10.4 8 11.7 3.9
20 0 3 3 23.58 47.16 0.224 9.97 4 73.0 72.8
21 0 5 1 23.814 47.627 0.226 9.75 4 34.8 16.1
22 2 3 1 23.966 47.932 0.227 9.61 8 85.2 191.0
23 2 2 2 24.344 48.688 0.23 9.27 8 0.9 0.0
24 0 0 4 25.67 51.34 0.242 8.22 2 196.1 216.4
25 2 4 0 26.251 52.502 0.247 7.81 4 211.7 479.3
26 2 1 3 27.303 54.607 0.256 7.14 8 5.6 0.6
27 0 2 4 27.405 54.811 0.257 7.08 4 17.8 3.1
28 0 6 0 27.824 55.649 0.261 6.84 2 20.0 1.9
29 1 1 4 27.862 55.723 0.261 6.82 8 37.8 26.7
30 1 5 2 28.173 56.346 0.264 6.65 8 39.5 28.4
31 1 4 3 28.459 56.919 0.266 6.5 8 30.4 16.4
32 3 0 1 28.932 57.863 0.27 6.26 4 25.3 5.5
33 2 4 2 29.504 59.008 0.275 5.99 8 2.1 0.1
34 1 6 1 30.283 60.567 0.282 5.65 8 9.6 1.4
35 0 5 3 30.451 60.903 0.283 5.58 4 76.2 44.4
36 3 2 1 30.542 61.084 0.284 5.55 8 2.2 0.1
37 2 3 3 30.58 61.161 0.284 5.53 8 30.2 13.8
38 2 5 1 30.776 61.553 0.286 5.45 8 50.1 37.4
39 0 6 2 30.969 61.937 0.288 5.38 4 2.4 0.0
40 1 3 4 31.101 62.202 0.289 5.33 8 56.6 46.8
41 3 1 2 31.645 63.29 0.293 5.13 8 47.7 31.9
42 0 4 4 32.233 64.467 0.298 4.93 4 51.1 17.6
43 2 0 4 32.358 64.717 0.299 4.89 4 78.8 41.6
44 0 1 5 33.165 66.329 0.306 4.64 4 29.3 5.4
45 0 7 1 33.726 67.452 0.31 4.47 4 11.4 0.8
46 2 2 4 33.874 67.748 0.312 4.43 8 12.4 1.9
47 2 6 0 34.245 68.49 0.315 4.33 4 9.2 0.5
48 1 0 5 34.321 68.643 0.315 4.31 4 95.5 53.9
49 3 3 2 34.676 69.351 0.318 4.22 8 48.8 27.6
50 3 0 3 34.931 69.862 0.32 4.16 4 110.9 70.1
51 3 4 1 35.114 70.228 0.322 4.12 8 94.4 100.5
52 1 2 5 35.796 71.593 0.327 3.96 8 11.2 1.4
53 0 3 5 36.131 72.263 0.33 3.89 4 70.1 26.2
54 1 6 3 36.158 72.317 0.33 3.89 8 1.0 0.0
55 3 2 3 36.395 72.79 0.332 3.84 8 9.7 1.0
56 2 5 3 36.61 73.22 0.333 3.79 8 17.6 3.2
57 2 6 2 37.083 74.167 0.337 3.7 8 5.6 0.3
58 1 5 4 37.088 74.175 0.337 3.7 8 50.8 26.2
59 1 7 2 37.356 74.711 0.339 3.65 8 53.0 28.1
60 2 4 4 38.25 76.501 0.346 3.5 8 266.9 683.7
61 0 8 0 38.488 76.976 0.348 3.47 2 280.2 186.3
62 4 0 0 38.951 77.901 0.351 3.4 2 282.3 185.3
63 2 1 5 39.118 78.236 0.353 3.37 8 31.6 9.2
64 0 7 3 39.354 78.708 0.354 3.34 4 113.8 59.2
65 0 6 4 39.554 79.108 0.356 3.31 4 20.0 1.8
66 2 7 1 39.644 79.289 0.357 3.3 8 62.2 35.0
67 4 1 1 39.989 79.977 0.359 3.26 8 0.1 0.0
68 1 4 5 40.091 80.182 0.36 3.24 8 11.4 1.2
69 3 1 4 40.165 80.329 0.361 3.23 8 30.2 8.1
70 4 2 0 40.362 80.725 0.362 3.21 4 5.0 0.1
71 3 5 2 40.426 80.853 0.362 3.2 8 35.4 11.0
72 0 0 6 40.525 81.051 0.363 3.19 2 15.7 0.5
73 1 8 1 40.614 81.228 0.364 3.18 8 5.3 0.2
74 3 4 3 40.668 81.337 0.364 3.17 8 8.8 0.7
75 0 8 2 41.221 82.442 0.368 3.11 4 14.6 0.9
76 4 0 2 41.676 83.352 0.372 3.07 4 8.8 0.3
77 0 5 5 41.814 83.628 0.373 3.06 4 76.2 24.3
78 0 2 6 41.925 83.849 0.373 3.05 4 0.1 0.0
79 2 3 5 41.927 83.855 0.374 3.04 8 8.9 0.7
80 3 6 1 42.24 84.479 0.376 3.02 8 7.5 0.5
81 1 1 6 42.301 84.603 0.376 3.01 8 38.8 12.4
82 4 3 1 42.786 85.572 0.38 2.97 8 2.6 0.1
83 3 3 4 42.96 85.92 0.381 2.96 8 44.4 16.0
84 4 2 2 43.069 86.138 0.382 2.95 8 2.2 0.0
85 2 8 0 44.205 88.41 0.39 2.87 4 58.6 13.5
86 4 4 0 44.543 89.087 0.392 2.85 4 54.8 11.7
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 0 0 2 12.509 25.018 4.12965 8.3 1.2 1.3 5.6
2 1 1 2 16.182 32.363 3.20958 273.2 40.0 42.5 5.6
3 0 4 0 18.13 36.26 2.87445 78.8 11.5 12.2 5.7
4 2 0 0 18.32 36.64 2.84565 96.4 14.1 14.9 5.7
5 0 1 3 19.516 39.033 2.67742 301.7 44.1 46.6 5.7
6 2 1 1 19.965 39.929 2.61968 347.3 50.8 53.6 5.7
7 1 3 2 20.798 41.596 2.51905 119.4 17.5 18.4 5.7
8 1 0 3 21.156 42.312 2.47836 227.2 33.2 35.0 5.7
9 1 4 1 21.41 42.821 2.45026 614.6 89.9 94.5 5.7
10 0 4 2 22.28 44.56 2.35921 24.5 3.6 3.8 5.7
11 2 0 2 22.441 44.881 2.34321 8.2 1.2 1.3 5.7
12 0 3 3 23.58 47.16 2.236 72.8 10.6 11.1 5.7
13 0 5 1 23.814 47.627 2.2153 16.1 2.4 2.5 5.7
14 2 3 1 23.966 47.932 2.20204 191.0 27.9 29.2 5.7
15 0 0 4 25.67 51.34 2.06483 216.4 31.6 33.0 5.8
16 2 4 0 26.251 52.502 2.02228 479.3 70.1 72.9 5.8
17 1 1 4 27.862 55.723 1.91395 26.7 3.9 4.0 5.8
18 1 5 2 28.173 56.346 1.8945 28.4 4.2 4.3 5.8
19 1 4 3 28.459 56.919 1.87701 16.4 2.4 2.5 5.8
20 0 5 3 30.451 60.903 1.7649 44.4 6.5 6.7 5.8
21 2 3 3 30.58 61.161 1.75817 13.8 2.0 2.1 5.8
22 2 5 1 30.776 61.553 1.74805 37.4 5.5 5.6 5.8
23 1 3 4 31.101 62.202 1.73162 46.8 6.8 7.0 5.8
24 3 1 2 31.645 63.29 1.70484 31.9 4.7 4.8 5.9
25 0 4 4 32.233 64.467 1.677 17.6 2.6 2.6 5.9
26 2 0 4 32.358 64.717 1.67122 41.6 6.1 6.2 5.9
27 1 0 5 34.321 68.643 1.58639 53.9 7.9 8.0 5.9
28 3 3 2 34.676 69.351 1.57218 27.6 4.0 4.1 5.9
29 3 0 3 34.931 69.862 1.56214 70.1 10.3 10.4 5.9
30 3 4 1 35.114 70.228 1.55503 100.5 14.7 14.9 5.9
31 0 3 5 36.131 72.263 1.51696 26.2 3.8 3.9 5.9
32 1 5 4 37.088 74.175 1.48326 26.2 3.8 3.9 6.0
33 1 7 2 37.356 74.711 1.47416 28.1 4.1 4.1 6.0
34 2 4 4 38.25 76.501 1.44478 683.7 100.0 100.0 6.0
35 0 8 0 38.488 76.976 1.43722 186.3 27.2 27.2 6.0
36 4 0 0 38.951 77.901 1.42283 185.3 27.1 27.0 6.0
37 2 1 5 39.118 78.236 1.41771 9.2 1.4 1.3 6.0
38 0 7 3 39.354 78.708 1.41057 59.2 8.7 8.6 6.0
39 2 7 1 39.644 79.289 1.40193 35.0 5.1 5.1 6.0
40 3 1 4 40.165 80.329 1.38679 8.1 1.2 1.2 6.0
41 3 5 2 40.426 80.853 1.37934 11.0 1.6 1.6 6.1
42 0 5 5 41.814 83.628 1.3416 24.3 3.6 3.5 6.1
43 1 1 6 42.301 84.603 1.329 12.4 1.8 1.8 6.1
44 3 3 4 42.96 85.92 1.31252 16.0 2.3 2.3 6.1
45 2 8 0 44.205 88.41 1.28289 13.5 2.0 1.9 6.2
46 4 4 0 44.543 89.087 1.27516 11.7 1.7 1.7 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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