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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JADEITE
13, t-diopside, at 9.17 GPa, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine
NaAlSi(2)O(6)
Monoclinic C 2/c Z = 4
C2/c
27 .4 .9
Ref.Str.:
McCarthy A.C., Downs R.T., Thompson R.M. (2008)
* Amer. Mineral., 93, 198-209
R: from Clear Creek, San Benito County, California.
Structure data and U(ij) for all spacimens from 0.001 GPa upto 9.17 GPa
see in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.2185 alpha = 90.0
b = 8.3871 beta = 106.79
c = 5.1099 gamma = 90.0
Unit cell volume (cub. angs.) = 378.23
Molar volume ( cub.cm/mol.) = 56.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.3044 0.25 1.06 Na = 1.00
2 0.0 0.9078 0.25 0.54 Al = 1.00
3 0.2913 0.0957 0.2297 0.55 Si = 1.00
4 0.1087 0.0799 0.1306 0.6 O = 1.00
5 0.3609 0.2677 0.304 0.95 O = 1.00
6 0.3573 0.0045 0.9995 0.78 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.3044 0.25
2 2 0.0 0.9078 0.25
3 3 0.2913 0.0957 0.2297
4 4 0.1087 0.0799 0.1306
5 5 0.3609 0.2677 0.304
6 6 0.3573 0.0045 0.9995
7 1 0.0 0.6956 0.75
8 2 0.0 0.0922 0.75
9 3 0.7087 0.9043 0.7703
10 4 0.8913 0.9201 0.8694
11 5 0.6391 0.7323 0.696
12 6 0.6427 0.9955 0.0005
13 3 0.2913 0.9043 0.7297
14 4 0.1087 0.9201 0.6306
15 5 0.3609 0.7323 0.804
16 6 0.3573 0.9955 0.4995
17 3 0.7087 0.0957 0.2703
18 4 0.8913 0.0799 0.3694
19 5 0.6391 0.2677 0.196
20 6 0.6427 0.0045 0.5005
21 1 0.5 0.1956 0.75
22 2 0.5 0.5922 0.75
23 3 0.7913 0.4043 0.7297
24 4 0.6087 0.4201 0.6306
25 5 0.8609 0.2323 0.804
26 6 0.8573 0.4955 0.4995
27 1 0.5 0.8044 0.25
28 2 0.5 0.4078 0.25
29 3 0.2087 0.5957 0.2703
30 4 0.3913 0.5799 0.3694
31 5 0.1391 0.7677 0.196
32 6 0.1427 0.5045 0.5005
33 3 0.7913 0.5957 0.2297
34 4 0.6087 0.5799 0.1306
35 5 0.8609 0.7677 0.304
36 6 0.8573 0.5045 0.9995
37 3 0.2087 0.4043 0.7703
38 4 0.3913 0.4201 0.8694
39 5 0.1391 0.2323 0.696
40 6 0.1427 0.4955 0.0005
X-ray density (g/cm cub.) = 3.55
MU (1/cm) = 114.308 Mass attenuation coefficient (cm**2/g) = 32.212
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.808 8
2.2967 4
2.2967 4
2.3484 5
2.6256 6
2.2831 6
2.2831 6
2.3484 5
2.6256 6
2 Al 2.316 6
1.9527 4
1.916 4
1.916 4
1.9527 4
1.8181 5
1.8181 5
3 Si 2.1 4
1.6171 4
1.5799 5
1.6591 6
1.5787 6
4 O 3.264 11
2.7351 5
2.6434 6
2.4594 4
2.8851 4
2.8851 4
2.6096 6
2.6303 4
2.7266 5
2.6443 5
3.097 5
2.6465 5
5 O 3.264 12
2.7351 4
2.6954 6
2.496 6
2.7748 5
2.7266 4
2.6443 4
3.1884 6
3.097 4
2.6465 4
3.2631 5
3.2016 5
2.8808 6
6 O 3.264 10
2.6434 4
2.6954 5
2.6306 6
2.6096 4
2.496 5
2.5561 6
2.5561 6
3.0958 6
3.1884 5
2.8808 5
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 1 1 0 7.279 14.558 0.082 121.63 4 12.1 49.4
2 2 0 0 10.053 20.106 0.113 62.72 2 11.4 11.3
3 1 1 -1 10.451 20.902 0.118 57.87 4 25.2 102.9
4 0 2 0 10.584 21.169 0.119 56.37 2 53.3 223.5
5 1 1 1 12.761 25.521 0.143 38.13 4 13.2 18.6
6 0 2 1 14.001 28.001 0.157 31.33 4 41.1 147.9
7 2 2 0 14.679 29.357 0.164 28.33 4 34.6 94.6
8 2 2 -1 15.689 31.377 0.176 24.56 4 131.0 1179.2
9 3 1 0 16.11 32.22 0.18 23.19 4 86.2 482.4
10 3 1 -1 16.214 32.427 0.181 22.87 4 70.6 318.4
11 1 3 0 16.799 33.598 0.188 21.18 4 8.8 4.6
12 2 0 -2 18.231 36.463 0.203 17.71 2 52.0 66.9
13 0 0 2 18.356 36.712 0.204 17.45 2 136.4 453.8
14 1 1 -2 18.372 36.744 0.205 17.42 4 6.2 1.9
15 1 3 -1 18.471 36.943 0.206 17.21 4 63.4 193.6
16 2 2 1 18.897 37.793 0.21 16.37 4 93.1 396.6
17 1 3 1 19.936 39.873 0.221 14.54 4 16.4 10.9
18 4 0 0 20.434 40.867 0.227 13.76 2 7.8 1.2
19 3 1 1 20.758 41.516 0.23 13.29 4 66.0 161.6
20 3 1 -2 21.008 42.016 0.233 12.94 4 1.1 0.0
21 1 1 2 21.229 42.457 0.235 12.64 4 70.5 175.7
22 2 2 -2 21.272 42.543 0.235 12.58 4 11.7 4.8
23 0 2 2 21.381 42.762 0.237 12.44 4 50.8 89.6
24 0 4 0 21.553 43.106 0.238 12.21 2 14.3 3.5
25 3 3 0 22.34 44.679 0.247 11.27 4 50.9 81.6
26 3 3 -1 22.419 44.837 0.248 11.18 4 65.4 133.7
27 4 2 -1 22.678 45.356 0.25 10.89 4 47.6 69.0
28 4 2 0 23.234 46.469 0.256 10.31 4 14.0 5.7
29 4 0 -2 23.384 46.768 0.258 10.16 2 78.3 87.0
30 0 4 1 23.559 47.117 0.259 9.99 4 88.1 216.7
31 2 0 2 23.688 47.376 0.261 9.87 2 55.2 42.1
32 2 4 0 23.999 47.999 0.264 9.58 4 11.3 3.4
33 1 3 -2 24.107 48.213 0.265 9.48 4 46.7 57.9
34 2 4 -1 24.679 49.358 0.271 8.99 4 53.0 70.5
35 5 1 -1 25.399 50.797 0.278 8.42 4 37.0 32.3
36 4 2 -2 25.934 51.868 0.284 8.03 4 36.1 29.2
37 3 3 1 26.067 52.134 0.285 7.94 4 15.7 5.4
38 2 2 2 26.216 52.432 0.287 7.84 4 21.0 9.7
39 3 3 -2 26.277 52.555 0.287 7.79 4 16.3 5.8
40 1 3 2 26.464 52.927 0.289 7.67 4 28.4 17.3
41 5 1 0 26.485 52.97 0.289 7.66 4 56.2 67.5
42 2 4 1 27.0 54.0 0.295 7.33 4 15.6 5.0
43 4 2 1 27.428 54.856 0.299 7.07 4 10.5 2.2
44 1 1 -3 27.65 55.301 0.301 6.94 4 19.3 7.2
45 1 5 0 27.867 55.735 0.303 6.82 4 66.5 84.4
46 5 1 -2 27.878 55.756 0.304 6.81 4 36.4 25.2
47 3 1 2 28.235 56.471 0.307 6.62 4 38.0 26.7
48 3 1 -3 28.567 57.134 0.31 6.45 4 59.8 64.5
49 2 4 -2 28.851 57.701 0.313 6.3 4 16.8 5.0
50 0 4 2 28.938 57.877 0.314 6.26 4 70.5 87.0
51 1 5 -1 29.02 58.04 0.315 6.22 4 23.2 9.4
52 2 2 -3 29.314 58.627 0.318 6.08 4 96.9 159.7
53 4 4 -1 29.991 59.983 0.324 5.78 4 17.0 4.7
54 1 5 1 30.081 60.162 0.325 5.74 4 11.7 2.2
55 5 3 -1 30.096 60.191 0.325 5.73 4 113.7 207.3
56 4 4 0 30.451 60.901 0.329 5.58 4 75.3 88.6
57 0 2 3 30.453 60.906 0.329 5.58 4 6.5 0.7
58 1 1 3 30.854 61.708 0.333 5.42 4 16.8 4.3
59 5 1 1 30.878 61.756 0.333 5.41 4 21.8 7.2
60 5 3 0 31.071 62.142 0.335 5.34 4 35.9 19.2
61 6 0 0 31.58 63.159 0.34 5.15 2 64.7 30.2
62 6 0 -2 31.828 63.656 0.342 5.07 2 94.6 63.3
63 3 5 0 31.912 63.823 0.343 5.04 4 70.3 69.5
64 3 5 -1 31.974 63.947 0.344 5.02 4 1.3 0.0
65 1 3 -3 32.129 64.258 0.345 4.96 4 106.7 158.0
66 4 2 -3 32.169 64.337 0.346 4.95 4 24.1 8.0
67 4 0 2 32.24 64.481 0.346 4.93 2 101.3 70.7
68 6 2 -1 32.274 64.549 0.347 4.91 4 36.2 18.0
69 5 3 -2 32.337 64.674 0.347 4.89 4 19.7 5.3
70 3 3 2 32.664 65.329 0.35 4.79 4 11.3 1.7
71 4 4 -2 32.739 65.478 0.351 4.76 4 10.1 1.4
72 3 3 -3 32.969 65.938 0.353 4.69 4 16.3 3.5
73 2 4 2 32.983 65.967 0.353 4.69 4 33.4 14.6
74 1 5 -2 33.322 66.644 0.357 4.59 4 8.1 0.8
75 5 1 -3 33.392 66.783 0.357 4.57 4 33.8 14.6
76 0 6 0 33.439 66.878 0.358 4.56 2 88.8 50.2
77 6 2 0 33.708 67.416 0.36 4.48 4 10.4 1.3
78 6 2 -2 33.948 67.896 0.362 4.41 4 27.0 9.0
79 4 4 1 34.044 68.087 0.363 4.39 4 6.4 0.5
80 4 2 2 34.347 68.695 0.366 4.31 4 57.7 40.0
81 3 5 1 34.943 69.885 0.372 4.16 4 13.5 2.1
82 0 6 1 34.967 69.934 0.372 4.15 4 46.3 24.9
83 1 3 3 35.092 70.183 0.373 4.12 4 10.3 1.2
84 5 3 1 35.114 70.228 0.373 4.12 4 125.8 182.3
85 3 5 -2 35.12 70.239 0.373 4.12 4 110.4 140.2
86 1 5 2 35.277 70.554 0.375 4.08 4 33.1 12.5
87 2 6 0 35.312 70.625 0.375 4.07 4 21.5 5.3
88 2 2 3 35.366 70.731 0.376 4.06 4 79.8 72.3
89 2 4 -3 35.724 71.448 0.379 3.98 4 54.2 32.7
90 2 6 -1 35.852 71.704 0.38 3.95 4 20.3 4.5
91 7 1 -1 36.326 72.652 0.385 3.85 4 20.4 4.5
92 0 4 3 36.756 73.512 0.388 3.77 4 26.6 7.4
93 2 0 -4 37.086 74.172 0.391 3.7 2 17.1 1.5
94 7 1 -2 37.447 74.895 0.395 3.64 4 99.0 99.8
95 5 3 -3 37.487 74.974 0.395 3.63 4 59.6 36.1
96 3 1 3 37.56 75.121 0.396 3.62 4 27.0 7.4
97 2 6 1 37.749 75.499 0.397 3.59 4 11.0 1.2
98 5 1 2 37.907 75.815 0.399 3.56 4 37.3 13.9
99 3 1 -4 37.961 75.923 0.399 3.55 4 82.7 68.0
100 6 2 1 38.082 76.164 0.4 3.53 4 60.9 36.6
101 1 1 -4 38.114 76.229 0.401 3.53 4 48.0 22.7
102 7 1 0 38.158 76.315 0.401 3.52 4 40.9 16.4
103 4 4 -3 38.333 76.665 0.403 3.49 4 9.7 0.9
104 6 4 -1 38.431 76.861 0.403 3.47 4 11.4 1.3
105 5 5 -1 38.434 76.868 0.403 3.47 4 19.8 3.8
106 6 2 -3 38.538 77.076 0.404 3.46 4 2.0 0.0
107 4 0 -4 38.734 77.468 0.406 3.43 2 47.3 10.7
108 0 0 4 39.038 78.076 0.409 3.38 2 94.5 42.2
109 2 2 -4 39.078 78.155 0.409 3.38 4 2.6 0.1
110 5 5 0 39.309 78.617 0.411 3.35 4 26.5 6.6
111 2 6 -2 39.321 78.642 0.411 3.34 4 55.9 29.2
112 0 6 2 39.397 78.793 0.412 3.33 4 95.8 85.5
113 6 4 0 39.769 79.537 0.415 3.28 4 14.2 1.9
114 6 4 -2 39.994 79.988 0.417 3.26 4 25.2 5.8
115 1 5 -3 40.269 80.538 0.42 3.22 4 17.3 2.7
116 7 3 -1 40.303 80.606 0.42 3.22 4 47.8 20.6
117 4 6 -1 40.313 80.626 0.42 3.22 4 11.7 1.2
118 4 4 2 40.37 80.741 0.42 3.21 4 42.5 16.2
119 1 7 0 40.45 80.9 0.421 3.2 4 32.5 9.5
120 5 5 -2 40.459 80.918 0.421 3.2 4 6.3 0.3
121 4 2 -4 40.701 81.402 0.423 3.17 4 14.7 1.9
122 4 6 0 40.718 81.435 0.423 3.17 4 23.5 4.9
123 3 5 2 40.759 81.518 0.424 3.16 4 102.7 93.4
124 0 2 4 41.001 82.002 0.426 3.14 4 17.6 2.7
125 3 5 -3 41.039 82.079 0.426 3.13 4 8.9 0.7
126 2 4 3 41.335 82.671 0.429 3.1 4 15.6 2.1
127 5 1 -4 41.366 82.731 0.429 3.1 4 3.1 0.1
128 7 3 -2 41.391 82.782 0.429 3.1 4 15.6 2.1
129 1 7 -1 41.425 82.851 0.429 3.09 4 49.6 21.3
130 7 1 -3 41.443 82.886 0.43 3.09 4 21.5 4.0
131 3 3 3 41.501 83.002 0.43 3.09 4 5.2 0.2
132 1 1 4 41.814 83.628 0.433 3.06 4 2.9 0.1
133 5 3 2 41.839 83.679 0.433 3.05 4 21.4 3.9
134 3 3 -4 41.892 83.784 0.433 3.05 4 20.8 3.7
135 1 3 -4 42.041 84.083 0.435 3.03 4 9.3 0.7
136 7 3 0 42.084 84.168 0.435 3.03 4 26.1 5.8
137 1 7 1 42.341 84.682 0.437 3.01 4 44.1 16.3
138 8 0 -2 42.686 85.371 0.44 2.98 2 11.7 0.6
139 4 6 -2 42.773 85.547 0.441 2.97 4 6.1 0.3
140 7 1 1 42.826 85.652 0.441 2.97 4 9.5 0.7
141 2 6 2 42.997 85.993 0.443 2.95 4 7.4 0.5
142 1 5 3 43.019 86.038 0.443 2.95 4 24.4 4.9
143 5 5 1 43.04 86.08 0.443 2.95 4 17.3 2.5
144 6 0 2 43.206 86.413 0.444 2.94 2 4.4 0.1
145 4 2 3 43.513 87.026 0.447 2.92 4 22.6 4.2
146 6 0 -4 43.873 87.746 0.45 2.89 2 104.0 43.8
147 6 4 1 43.948 87.896 0.45 2.89 4 19.7 3.1
148 3 7 0 43.961 87.921 0.451 2.89 4 14.9 1.8
149 4 6 1 43.974 87.948 0.451 2.89 4 9.2 0.7
150 8 2 -1 44.0 87.999 0.451 2.88 4 44.0 15.6
151 3 7 -1 44.016 88.032 0.451 2.88 4 11.8 1.1
152 8 0 0 44.286 88.573 0.453 2.87 2 52.4 11.0
153 6 4 -3 44.392 88.784 0.454 2.86 4 36.8 10.8
154 2 0 4 44.467 88.934 0.455 2.86 2 0.1 0.0
155 8 2 -2 44.621 89.243 0.456 2.85 4 22.0 3.9
156 2 4 -4 44.919 89.838 0.458 2.83 4 10.0 0.8
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 0 7.279 14.558 6.0796 49.4 4.2 4.2 5.6
2 1 1 -1 10.451 20.902 4.24642 102.9 8.7 8.8 5.6
3 0 2 0 10.584 21.169 4.19355 223.5 19.0 19.1 5.6
4 1 1 1 12.761 25.521 3.48734 18.6 1.6 1.6 5.6
5 0 2 1 14.001 28.001 3.18384 147.9 12.5 12.6 5.6
6 2 2 0 14.679 29.357 3.0398 94.6 8.0 8.0 5.6
7 2 2 -1 15.689 31.377 2.84858 1179.2 100.0 100.0 5.6
8 3 1 0 16.11 32.22 2.77597 482.4 40.9 40.9 5.6
9 3 1 -1 16.214 32.427 2.75868 318.4 27.0 27.0 5.6
10 2 0 -2 18.231 36.463 2.46211 66.9 5.7 5.6 5.7
11 0 0 2 18.356 36.712 2.44598 455.7 38.6 38.5 5.7
12 1 3 -1 18.471 36.943 2.4312 193.6 16.4 16.3 5.7
13 2 2 1 18.897 37.793 2.37842 396.6 33.6 33.4 5.7
14 3 1 1 20.758 41.516 2.17335 161.6 13.7 13.6 5.7
15 1 1 2 21.229 42.457 2.12732 175.7 14.9 14.7 5.7
16 0 2 2 21.381 42.762 2.11284 89.6 7.6 7.5 5.7
17 3 3 0 22.34 44.679 2.02653 81.6 6.9 6.8 5.7
18 3 3 -1 22.419 44.837 2.01978 133.7 11.3 11.2 5.7
19 4 2 -1 22.678 45.356 1.99785 69.0 5.9 5.8 5.7
20 4 0 -2 23.384 46.768 1.94076 87.0 7.4 7.3 5.7
21 0 4 1 23.559 47.117 1.92721 216.7 18.4 18.1 5.7
22 2 0 2 23.688 47.376 1.91727 42.1 3.6 3.5 5.7
23 1 3 -2 24.107 48.213 1.88592 57.9 4.9 4.8 5.7
24 2 4 -1 24.679 49.358 1.84481 70.5 6.0 5.9 5.7
25 5 1 -1 25.399 50.797 1.79588 32.3 2.7 2.7 5.8
26 4 2 -2 25.934 51.868 1.76129 29.2 2.5 2.4 5.8
27 5 1 0 26.485 52.97 1.72723 84.8 7.2 7.0 5.8
28 1 5 0 27.867 55.735 1.64792 109.6 9.3 9.1 5.8
29 3 1 2 28.235 56.471 1.62818 26.7 2.3 2.2 5.8
30 3 1 -3 28.567 57.134 1.61085 64.5 5.5 5.3 5.8
31 0 4 2 28.938 57.877 1.59192 87.0 7.4 7.2 5.8
32 2 2 -3 29.314 58.627 1.57331 159.7 13.5 13.1 5.8
33 5 3 -1 30.096 60.191 1.53613 209.5 17.8 17.2 5.8
34 4 4 0 30.451 60.901 1.5199 89.3 7.6 7.3 5.8
35 5 3 0 31.071 62.142 1.4925 19.2 1.6 1.6 5.8
36 6 0 0 31.58 63.159 1.47089 30.2 2.6 2.5 5.9
37 6 0 -2 31.828 63.656 1.46061 63.3 5.4 5.2 5.9
38 3 5 0 31.912 63.823 1.45717 69.5 5.9 5.7 5.9
39 1 3 -3 32.129 64.258 1.44836 158.0 13.4 12.9 5.9
40 4 0 2 32.24 64.481 1.4439 70.7 6.0 5.8 5.9
41 6 2 -1 32.274 64.549 1.44254 18.0 1.5 1.5 5.9
42 2 4 2 32.983 65.967 1.41493 18.1 1.5 1.5 5.9
43 5 1 -3 33.392 66.783 1.39959 14.6 1.2 1.2 5.9
44 0 6 0 33.439 66.878 1.39785 50.2 4.3 4.1 5.9
45 4 2 2 34.347 68.695 1.36524 40.0 3.4 3.2 5.9
46 0 6 1 34.967 69.934 1.34406 27.0 2.3 2.2 5.9
47 3 5 -2 35.12 70.239 1.33895 323.8 27.5 26.1 5.9
48 1 5 2 35.277 70.554 1.33374 12.5 1.1 1.0 5.9
49 2 2 3 35.366 70.731 1.33084 72.3 6.1 5.8 5.9
50 2 4 -3 35.724 71.448 1.31924 32.7 2.8 2.6 5.9
51 7 1 -2 37.447 74.895 1.26684 99.8 8.5 8.0 6.0
52 5 3 -3 37.487 74.974 1.26569 36.1 3.1 2.9 6.0
53 5 1 2 37.907 75.815 1.25374 13.9 1.2 1.1 6.0
54 3 1 -4 37.961 75.923 1.25222 68.0 5.8 5.4 6.0
55 6 2 1 38.082 76.164 1.24886 36.6 3.1 2.9 6.0
56 1 1 -4 38.114 76.229 1.24796 22.7 1.9 1.8 6.0
57 7 1 0 38.158 76.315 1.24675 16.4 1.4 1.3 6.0
58 0 0 4 39.038 78.076 1.22299 42.2 3.6 3.4 6.0
59 2 6 -2 39.321 78.642 1.2156 35.8 3.0 2.8 6.0
60 0 6 2 39.397 78.793 1.21364 85.5 7.3 6.8 6.0
61 7 3 -1 40.303 80.606 1.19085 21.8 1.8 1.7 6.1
62 4 4 2 40.37 80.741 1.18921 16.2 1.4 1.3 6.1
63 3 5 2 40.759 81.518 1.17982 93.4 7.9 7.4 6.1
64 1 7 -1 41.425 82.851 1.16419 25.3 2.1 2.0 6.1
65 1 7 1 42.341 84.682 1.14363 16.3 1.4 1.3 6.1
66 6 0 -4 43.873 87.746 1.11141 43.8 3.7 3.4 6.2
67 8 2 -1 44.0 87.999 1.10887 16.7 1.4 1.3 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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