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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CLINOFERROSILITE
14, t-diopside, syn, at 3 GPa, f-pyroxenes, sf-Mg-Fe(Mn)-pyroxenes, s-clinoenstatite
Fe(2)Si(2)O(6)
Monoclinic C 2/c Z = 4
R =0.0506 NR =352
16 .6 .17
Ref.Str.:
A. Pakhomova, L. Ismailova, E. Bykova, M. Bykov, T.B. Ballaran,
L. Dubrovinsky (2017) * Amer. Mineral., 102, 666-673
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.514 alpha = 90.0
b = 8.9625 beta = 102.69
c = 4.9999 gamma = 90.0
Unit cell volume (cub. angs.) = 415.92
Molar volume ( cub.cm/mol.) = 62.63
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.9063 0.25 0.0 Fe = 1.00
2 0.0 0.2739 0.25 0.0 Fe = 1.00
3 0.2999 0.0886 0.2204 0.0 Si = 1.00
4 0.1261 0.0916 0.1508 0.0 O = 1.00
5 0.3788 0.2326 0.3675 0.0 O = 1.00
6 0.3534 0.0542 0.9311 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.9063 0.25
2 2 0.0 0.2739 0.25
3 3 0.2999 0.0886 0.2204
4 4 0.1261 0.0916 0.1508
5 5 0.3788 0.2326 0.3675
6 6 0.3534 0.0542 0.9311
7 1 0.0 0.0937 0.75
8 2 0.0 0.7261 0.75
9 3 0.7001 0.9114 0.7796
10 4 0.8739 0.9084 0.8492
11 5 0.6212 0.7674 0.6325
12 6 0.6466 0.9458 0.0689
13 3 0.2999 0.9114 0.7204
14 4 0.1261 0.9084 0.6508
15 5 0.3788 0.7674 0.8675
16 6 0.3534 0.9458 0.4311
17 3 0.7001 0.0886 0.2796
18 4 0.8739 0.0916 0.3492
19 5 0.6212 0.2326 0.1325
20 6 0.6466 0.0542 0.5689
21 1 0.5 0.5937 0.75
22 2 0.5 0.2261 0.75
23 3 0.7999 0.4114 0.7204
24 4 0.6261 0.4084 0.6508
25 5 0.8788 0.2674 0.8675
26 6 0.8534 0.4458 0.4311
27 1 0.5 0.4063 0.25
28 2 0.5 0.7739 0.25
29 3 0.2001 0.5886 0.2796
30 4 0.3739 0.5916 0.3492
31 5 0.1212 0.7326 0.1325
32 6 0.1466 0.5542 0.5689
33 3 0.7999 0.5886 0.2204
34 4 0.6261 0.5916 0.1508
35 5 0.8788 0.7326 0.3675
36 6 0.8534 0.5542 0.9311
37 3 0.2001 0.4114 0.7796
38 4 0.3739 0.4084 0.8492
39 5 0.1212 0.2674 0.6325
40 6 0.1466 0.4458 0.0689
X-ray density (g/cm cub.) = 4.21
MU (1/cm) = 205.097 Mass attenuation coefficient (cm**2/g) = 48.689
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1693 4
2.0971 4
2.0971 4
2.1693 4
2.0964 5
2.0964 5
2 Fe 2.592 6
2.1481 4
2.1481 4
2.005 5
2.3862 6
2.005 5
2.3862 6
3 Si 2.1 4
1.6135 4
1.5901 5
1.6649 6
1.6645 6
4 O 3.264 12
2.722 5
2.6538 6
3.0225 4
2.9912 4
2.9912 4
2.6492 6
2.7904 4
2.925 5
3.2191 5
2.8869 5
3.0243 5
3.2121 6
5 O 3.264 11
2.722 4
2.6733 6
2.6075 6
2.8084 5
2.9886 6
2.925 4
3.2191 4
2.8869 4
3.0243 4
3.0479 5
3.052 6
6 O 3.264 10
2.6538 4
2.6733 5
2.8898 6
2.6492 4
2.6075 5
2.682 6
2.682 6
2.9886 5
3.2121 4
3.052 5
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 0 7.975 15.949 0.078 100.96 4 36.5 310.2
2 2 0 0 11.113 22.226 0.108 50.94 2 96.7 550.6
3 0 2 0 11.514 23.027 0.112 47.31 2 0.3 0.0
4 1 1 -1 12.262 24.524 0.119 41.46 4 8.4 6.7
5 1 1 1 14.256 28.512 0.138 30.15 4 25.7 45.9
6 0 2 1 15.727 31.453 0.152 24.43 4 2.4 0.3
7 2 2 0 16.109 32.219 0.155 23.2 4 93.3 466.7
8 3 1 0 17.809 35.619 0.171 18.65 4 130.6 735.0
9 2 2 -1 17.96 35.92 0.172 18.31 4 155.9 1029.1
10 1 3 0 18.332 36.665 0.176 17.5 4 13.3 7.1
11 3 1 -1 18.802 37.603 0.18 16.55 4 84.2 271.3
12 1 3 -1 20.686 41.373 0.197 13.39 4 196.7 1198.2
13 2 2 1 20.804 41.608 0.199 13.22 4 152.1 706.9
14 0 0 2 21.515 43.031 0.205 12.26 2 219.9 685.8
15 1 1 -2 21.826 43.651 0.208 11.87 4 40.7 45.4
16 1 3 1 21.999 43.999 0.209 11.66 4 37.7 38.3
17 2 0 -2 22.021 44.043 0.21 11.64 2 7.2 0.7
18 4 0 0 22.674 45.347 0.215 10.9 2 57.2 41.3
19 3 1 1 22.824 45.649 0.217 10.73 4 54.8 74.6
20 0 4 0 23.528 47.056 0.223 10.02 2 17.4 3.5
21 1 1 2 24.296 48.591 0.23 9.32 4 74.8 120.5
22 3 3 0 24.595 49.19 0.233 9.06 4 28.1 16.5
23 0 2 2 24.68 49.36 0.233 8.99 4 32.2 21.5
24 2 2 -2 25.136 50.272 0.237 8.62 4 54.6 59.4
25 3 1 -2 25.212 50.425 0.238 8.56 4 72.3 103.6
26 3 3 -1 25.368 50.736 0.239 8.44 4 177.0 611.4
27 4 2 0 25.728 51.455 0.243 8.18 4 36.7 25.5
28 4 2 -1 25.915 51.829 0.244 8.04 4 120.0 267.9
29 0 4 1 26.06 52.119 0.246 7.94 4 40.3 29.8
30 2 4 0 26.314 52.629 0.248 7.77 4 43.8 34.5
31 2 0 2 26.76 53.519 0.252 7.48 2 187.1 302.5
32 2 4 -1 27.597 55.195 0.259 6.97 4 18.8 5.7
33 1 3 -2 27.827 55.654 0.261 6.84 4 36.3 20.8
34 4 0 -2 28.039 56.078 0.263 6.72 2 157.0 191.5
35 3 3 1 28.669 57.337 0.268 6.39 4 94.0 130.7
36 5 1 -1 29.128 58.256 0.272 6.17 4 8.7 1.1
37 5 1 0 29.477 58.955 0.275 6.01 4 23.7 7.8
38 2 2 2 29.506 59.011 0.275 5.99 4 65.2 59.0
39 2 4 1 29.713 59.426 0.277 5.9 4 80.6 88.6
40 1 3 2 29.932 59.863 0.279 5.8 4 16.0 3.5
41 4 2 1 30.207 60.413 0.281 5.69 4 68.5 61.8
42 1 5 0 30.545 61.091 0.284 5.55 4 128.8 212.9
43 4 2 -2 30.71 61.421 0.285 5.48 4 13.5 2.3
44 3 3 -2 30.731 61.463 0.286 5.47 4 0.1 0.0
45 3 1 2 31.606 63.212 0.293 5.14 4 58.3 40.4
46 1 5 -1 32.212 64.424 0.298 4.93 4 9.0 0.9
47 0 4 2 32.826 65.653 0.303 4.74 4 37.8 15.7
48 1 1 -3 33.123 66.245 0.305 4.65 4 14.3 2.2
49 5 1 -2 33.147 66.295 0.306 4.64 4 20.7 4.6
50 1 5 1 33.191 66.382 0.306 4.63 4 44.5 21.2
51 2 4 -2 33.208 66.416 0.306 4.62 4 17.4 3.2
52 4 4 0 33.707 67.413 0.31 4.48 4 17.6 3.2
53 4 4 -1 33.865 67.731 0.311 4.44 4 14.0 2.0
54 5 1 1 34.118 68.235 0.314 4.37 4 0.8 0.0
55 5 3 -1 34.242 68.484 0.315 4.33 4 171.8 296.0
56 5 3 0 34.562 69.124 0.317 4.25 4 19.2 3.6
57 3 1 -3 34.835 69.67 0.319 4.18 4 70.9 48.7
58 3 5 0 35.219 70.438 0.322 4.09 4 127.2 153.1
59 2 2 -3 35.246 70.492 0.323 4.09 4 141.6 189.5
60 6 0 0 35.326 70.651 0.323 4.07 2 166.6 130.5
61 0 2 3 35.819 71.637 0.327 3.96 4 23.1 4.9
62 3 5 -1 35.845 71.689 0.327 3.95 4 50.3 23.1
63 1 1 3 35.982 71.964 0.328 3.92 4 31.9 9.2
64 4 0 2 35.985 71.969 0.328 3.92 2 161.9 118.9
65 3 3 2 36.531 73.062 0.333 3.81 4 2.8 0.1
66 0 6 0 36.784 73.568 0.335 3.76 2 222.9 216.1
67 6 2 -1 36.942 73.884 0.336 3.73 4 46.6 18.7
68 2 4 2 36.994 73.989 0.336 3.72 4 57.9 28.9
69 4 4 1 37.622 75.244 0.341 3.61 4 28.6 6.8
70 6 2 0 37.713 75.426 0.342 3.59 4 6.4 0.3
71 6 0 -2 37.8 75.599 0.343 3.58 2 219.4 199.1
72 1 5 -2 37.895 75.79 0.343 3.56 4 47.8 18.8
73 1 3 -3 37.955 75.909 0.344 3.55 4 223.7 411.0
74 5 3 -2 37.978 75.956 0.344 3.55 4 11.1 1.0
75 4 4 -2 38.076 76.153 0.345 3.53 4 15.7 2.0
76 4 2 2 38.356 76.712 0.347 3.49 4 18.2 2.7
77 3 5 1 38.617 77.234 0.349 3.45 4 44.1 15.5
78 0 6 1 38.774 77.548 0.35 3.42 4 41.2 13.4
79 5 3 1 38.897 77.794 0.351 3.4 4 250.2 492.7
80 2 6 0 38.981 77.961 0.352 3.39 4 42.5 14.1
81 4 2 -3 39.107 78.215 0.353 3.37 4 87.7 60.0
82 3 3 -3 39.58 79.16 0.356 3.31 4 47.1 16.9
83 1 5 2 39.718 79.436 0.357 3.29 4 136.8 142.4
84 2 6 -1 40.037 80.073 0.36 3.25 4 2.5 0.0
85 6 2 -2 40.135 80.269 0.36 3.24 4 31.2 7.3
86 3 5 -2 40.425 80.851 0.362 3.2 4 118.2 103.5
87 1 3 3 40.679 81.358 0.364 3.17 4 99.7 72.9
88 2 2 3 40.758 81.516 0.365 3.16 4 98.4 70.8
89 5 1 -3 40.877 81.754 0.366 3.15 4 15.4 1.7
90 7 1 -1 41.802 83.604 0.373 3.06 4 38.2 10.3
91 2 6 1 41.835 83.67 0.373 3.05 4 23.8 4.0
92 2 4 -3 42.277 84.555 0.376 3.01 4 48.3 16.2
93 5 1 2 42.379 84.758 0.377 3.0 4 8.5 0.5
94 6 2 1 42.384 84.769 0.377 3.0 4 76.0 40.2
95 0 4 3 42.821 85.642 0.38 2.97 4 56.4 21.9
96 7 1 0 42.995 85.99 0.381 2.95 4 70.4 33.9
97 3 1 3 43.055 86.111 0.382 2.95 4 30.2 6.2
98 5 5 -1 43.623 87.246 0.386 2.91 4 34.3 7.9
99 6 4 -1 43.896 87.791 0.388 2.89 4 3.2 0.1
100 5 5 0 43.922 87.843 0.388 2.89 4 13.0 1.1
101 7 1 -2 44.474 88.947 0.392 2.86 4 98.7 64.4
102 0 6 2 44.603 89.206 0.393 2.85 4 142.0 132.8
103 6 4 0 44.639 89.279 0.393 2.85 4 4.3 0.1
104 1 7 0 44.847 89.694 0.394 2.84 4 42.6 11.9
105 2 6 -2 44.951 89.903 0.395 2.83 4 8.2 0.4
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 0 7.975 15.949 6.44726 310.2 25.9 26.4 5.6
2 2 0 0 11.113 22.226 4.64073 550.6 46.0 46.7 5.6
3 1 1 1 14.256 28.512 3.63227 45.9 3.8 3.9 5.6
4 2 2 0 16.109 32.219 3.22363 466.7 39.0 39.3 5.6
5 3 1 0 17.809 35.619 2.92448 735.0 61.3 61.7 5.7
6 2 2 -1 17.96 35.92 2.90074 1029.1 85.9 86.3 5.7
7 3 1 -1 18.802 37.603 2.7753 271.3 22.6 22.7 5.7
8 1 3 -1 20.686 41.373 2.53206 1198.2 100.0 100.0 5.7
9 2 2 1 20.804 41.608 2.51836 706.9 59.0 59.0 5.7
10 0 0 2 21.515 43.031 2.43886 685.8 57.2 57.1 5.7
11 1 1 -2 21.826 43.651 2.40587 45.4 3.8 3.8 5.7
12 1 3 1 21.999 43.999 2.3878 39.0 3.3 3.2 5.7
13 4 0 0 22.674 45.347 2.32036 41.3 3.4 3.4 5.7
14 3 1 1 22.824 45.649 2.30586 74.6 6.2 6.2 5.7
15 1 1 2 24.296 48.591 2.17394 120.5 10.1 10.0 5.7
16 3 3 0 24.595 49.19 2.14909 16.5 1.4 1.4 5.7
17 0 2 2 24.68 49.36 2.14216 21.5 1.8 1.8 5.7
18 2 2 -2 25.136 50.272 2.10575 59.4 5.0 4.9 5.8
19 3 1 -2 25.212 50.425 2.0998 103.6 8.6 8.6 5.8
20 3 3 -1 25.368 50.736 2.08776 611.4 51.0 50.5 5.8
21 4 2 0 25.728 51.455 2.06052 25.5 2.1 2.1 5.8
22 4 2 -1 25.915 51.829 2.04667 267.9 22.4 22.1 5.8
23 0 4 1 26.06 52.119 2.03608 29.8 2.5 2.5 5.8
24 2 4 0 26.314 52.629 2.01775 34.5 2.9 2.8 5.8
25 2 0 2 26.76 53.519 1.98659 302.5 25.2 24.9 5.8
26 1 3 -2 27.827 55.654 1.91615 20.8 1.7 1.7 5.8
27 4 0 -2 28.039 56.078 1.9028 191.5 16.0 15.7 5.8
28 3 3 1 28.669 57.337 1.86446 130.7 10.9 10.7 5.8
29 2 2 2 29.506 59.011 1.81613 66.8 5.6 5.5 5.8
30 2 4 1 29.713 59.426 1.80461 88.6 7.4 7.2 5.8
31 4 2 1 30.207 60.413 1.77782 61.8 5.2 5.0 5.8
32 1 5 0 30.545 61.091 1.75998 212.9 17.8 17.3 5.8
33 3 1 2 31.606 63.212 1.70674 40.4 3.4 3.3 5.9
34 0 4 2 32.826 65.653 1.65 15.7 1.3 1.3 5.9
35 1 5 1 33.191 66.382 1.63392 24.4 2.0 2.0 5.9
36 5 3 -1 34.242 68.484 1.58962 296.0 24.7 23.8 5.9
37 3 1 -3 34.835 69.67 1.56589 48.7 4.1 3.9 5.9
38 2 2 -3 35.246 70.492 1.54995 342.6 28.6 27.5 5.9
39 6 0 0 35.326 70.651 1.54691 130.5 10.9 10.5 5.9
40 3 5 -1 35.845 71.689 1.52745 28.0 2.3 2.2 5.9
41 4 0 2 35.985 71.969 1.52231 128.1 10.7 10.2 5.9
42 0 6 0 36.784 73.568 1.49375 216.1 18.0 17.2 6.0
43 6 2 -1 36.942 73.884 1.48827 18.7 1.6 1.5 6.0
44 2 4 2 36.994 73.989 1.48647 28.9 2.4 2.3 6.0
45 6 0 -2 37.8 75.599 1.45938 199.1 16.6 15.8 6.0
46 1 5 -2 37.895 75.79 1.45626 18.8 1.6 1.5 6.0
47 1 3 -3 37.955 75.909 1.45432 412.1 34.4 32.7 6.0
48 3 5 1 38.617 77.234 1.43317 15.5 1.3 1.2 6.0
49 0 6 1 38.774 77.548 1.42828 13.4 1.1 1.1 6.0
50 5 3 1 38.897 77.794 1.42448 492.7 41.1 38.9 6.0
51 2 6 0 38.981 77.961 1.42191 14.1 1.2 1.1 6.0
52 4 2 -3 39.107 78.215 1.41803 60.0 5.0 4.7 6.0
53 3 3 -3 39.58 79.16 1.40383 16.9 1.4 1.3 6.0
54 1 5 2 39.718 79.436 1.39976 142.4 11.9 11.2 6.0
55 3 5 -2 40.425 80.851 1.37937 103.5 8.6 8.1 6.1
56 1 3 3 40.679 81.358 1.37225 72.9 6.1 5.7 6.1
57 2 2 3 40.758 81.516 1.37006 70.8 5.9 5.5 6.1
58 2 4 -3 42.277 84.555 1.32962 16.2 1.4 1.3 6.1
59 6 2 1 42.384 84.769 1.3269 40.2 3.4 3.1 6.1
60 0 4 3 42.821 85.642 1.31595 21.9 1.8 1.7 6.1
61 7 1 0 42.995 85.99 1.31165 33.9 2.8 2.6 6.1
62 7 1 -2 44.474 88.947 1.27674 64.4 5.4 4.9 6.2
63 0 6 2 44.603 89.206 1.27381 132.8 11.1 10.2 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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