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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HARMUNITE
4, t-harmunite, Al-analogue, at 24.1 GPa
Ca(Fe,Al)(2)O(4)
Orthorhombic P nma Z = 4
R =0.0394 NR =327
26 .11 .24
Ref.Str.:
A.V. Iskrina, A.V. Bobrov, A.V. Spivak, A.V. Kuzmin, S. Chariton,
T. Fedotenko, L.S. Dubrovinsky (2022)
* Journal of Physics and Chemistry of Solids, 171
https://doi.org/10.1016/j.jpcs.2022.111031
L: $Ca1.00 Fe1.32 Al0.68 O4.00$
R: Structure data for this sample at all pressures from 2.3 GPa
up to 61.4 Gpa you can see in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.752 alpha = 90.0
b = 2.8777 beta = 90.0
c = 10.234 gamma = 90.0
Unit cell volume (cub. angs.) = 257.75
Molar volume ( cub.cm/mol.) = 38.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2562 0.25 0.8446 0.0 Ca = 1.00
2 0.5807 0.75 0.8945 0.0 Fe = 0.59, Al = 0.41
3 0.4297 0.25 0.6109 0.0 Fe = 0.73, Al = 0.27
4 0.4179 0.25 0.4257 0.0 O = 1.00
5 0.3792 0.75 0.9782 0.0 O = 1.00
6 0.5213 0.25 0.7832 0.0 O = 1.00
7 0.7903 0.75 0.8374 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2562 0.25 0.8446
2 2 0.5807 0.75 0.8945
3 3 0.4297 0.25 0.6109
4 4 0.4179 0.25 0.4257
5 5 0.3792 0.75 0.9782
6 6 0.5213 0.25 0.7832
7 7 0.7903 0.75 0.8374
8 1 0.2438 0.75 0.3446
9 2 0.9193 0.25 0.3945
10 3 0.0703 0.75 0.1109
11 4 0.0821 0.75 0.9257
12 5 0.1208 0.25 0.4782
13 6 0.9787 0.75 0.2832
14 7 0.7097 0.25 0.3374
15 1 0.7562 0.25 0.6554
16 2 0.0807 0.75 0.6055
17 3 0.9297 0.25 0.8891
18 4 0.9179 0.25 0.0743
19 5 0.8792 0.75 0.5218
20 6 0.0213 0.25 0.7168
21 7 0.2903 0.75 0.6626
22 1 0.7438 0.75 0.1554
23 2 0.4193 0.25 0.1055
24 3 0.5703 0.75 0.3891
25 4 0.5821 0.75 0.5743
26 5 0.6208 0.25 0.0218
27 6 0.4787 0.75 0.2168
28 7 0.2097 0.25 0.1626
X-ray density (g/cm cub.) = 5.05
MU (1/cm) = 415.897 Mass attenuation coefficient (cm**2/g) = 82.297
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.2579 5
2.2579 5
2.404 6
2.2539 4
2.2539 4
2.4366 6
2.3727 7
2.3727 7
2 Fe ,Al 2.592 6
1.9602 5
1.9073 6
1.9073 6
1.9256 7
1.9725 5
1.9725 5
3 Fe ,Al 2.592 6
1.8978 4
1.9372 6
1.9594 7
1.9594 7
1.9973 4
1.9973 4
4 O 3.264 11
2.8777 4
2.8777 4
2.6551 5
2.709 7
3.0324 7
3.0324 7
2.5393 4
2.5393 4
2.6313 6
2.6313 6
3.2512 7
5 O 3.264 10
2.8777 5
2.8777 5
2.7567 6
2.7567 6
2.6551 4
2.5962 5
2.5962 5
2.5925 6
2.7986 7
2.7986 7
6 O 3.264 11
2.7567 5
2.7567 5
2.8777 6
2.8777 6
2.8144 7
2.8144 7
2.7714 7
2.7714 7
2.6313 4
2.6313 4
2.5925 5
7 O 3.264 12
2.8144 6
2.8144 6
2.8777 7
2.8777 7
2.709 4
3.0324 4
3.0324 4
2.7714 6
2.7714 6
3.2512 4
2.7986 5
2.7986 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 0 1 7.728 15.457 0.075 107.65 4 2.9 5.6
2 0 0 2 10.067 20.134 0.098 62.54 2 12.1 27.5
3 1 0 2 11.682 23.365 0.113 45.89 4 14.5 57.7
4 2 0 0 11.794 23.589 0.114 44.99 2 40.0 216.5
5 2 0 1 12.844 25.689 0.124 37.61 4 3.0 2.0
6 2 0 2 15.602 31.204 0.15 24.85 4 37.1 206.2
7 1 0 3 16.345 32.689 0.157 22.48 4 11.5 17.9
8 3 0 1 18.591 37.183 0.178 16.97 4 17.3 30.4
9 0 1 1 18.837 37.674 0.18 16.48 4 43.7 189.9
10 2 0 3 19.418 38.836 0.186 15.41 4 6.3 3.7
11 1 1 1 19.796 39.591 0.189 14.77 8 19.3 66.1
12 0 0 4 20.463 40.926 0.195 13.72 2 147.1 893.1
13 3 0 2 20.667 41.333 0.197 13.42 4 145.4 1708.5
14 1 0 4 21.361 42.721 0.204 12.46 4 25.4 48.5
15 1 1 2 21.775 43.55 0.207 11.94 8 85.5 1051.5
16 2 1 0 21.84 43.679 0.208 11.86 4 89.2 568.5
17 2 1 1 22.466 44.933 0.214 11.12 8 7.4 7.4
18 3 0 3 23.793 47.585 0.226 9.77 4 25.1 37.0
19 2 0 4 23.889 47.779 0.226 9.68 4 5.7 1.9
20 0 1 3 23.994 47.989 0.227 9.58 4 33.5 64.6
21 4 0 0 24.13 48.259 0.229 9.46 2 13.0 4.8
22 2 1 2 24.27 48.539 0.23 9.34 8 19.8 44.0
23 4 0 1 24.711 49.422 0.234 8.96 4 31.4 53.3
24 1 1 3 24.79 49.58 0.234 8.9 8 82.6 730.9
25 4 0 2 26.398 52.796 0.249 7.71 4 71.2 235.6
26 3 1 1 26.44 52.88 0.249 7.68 8 71.0 466.3
27 1 0 5 26.666 53.333 0.251 7.54 4 41.1 76.8
28 2 1 3 27.073 54.146 0.254 7.28 8 27.6 67.0
29 3 0 4 27.71 55.421 0.26 6.91 4 7.2 2.2
30 3 1 2 28.053 56.106 0.263 6.72 8 23.7 45.5
31 1 1 4 28.609 57.218 0.268 6.42 8 52.1 210.2
32 2 0 5 28.845 57.69 0.27 6.31 4 21.7 17.8
33 4 0 3 29.056 58.112 0.271 6.2 4 4.2 0.7
34 3 1 3 30.616 61.232 0.285 5.52 8 54.8 199.7
35 2 1 4 30.697 61.395 0.285 5.49 8 102.8 698.4
36 4 1 0 30.9 61.801 0.287 5.41 4 117.4 448.5
37 5 0 1 31.227 62.453 0.29 5.28 4 9.0 2.6
38 4 1 1 31.395 62.79 0.291 5.22 8 58.7 216.3
39 0 0 6 31.628 63.256 0.293 5.14 2 15.0 3.5
40 3 0 5 32.265 64.53 0.298 4.92 4 19.1 10.8
41 1 0 6 32.294 64.589 0.299 4.91 4 32.1 30.4
42 0 1 5 32.43 64.86 0.3 4.86 4 55.2 89.2
43 4 0 4 32.541 65.082 0.301 4.83 4 9.8 2.8
44 5 0 2 32.689 65.377 0.302 4.78 4 35.8 37.0
45 4 1 2 32.853 65.706 0.303 4.73 8 32.1 58.6
46 1 1 5 33.088 66.175 0.305 4.66 8 6.8 2.6
47 3 1 4 34.009 68.018 0.313 4.4 8 1.4 0.1
48 2 0 6 34.252 68.504 0.315 4.33 4 102.6 274.7
49 2 1 5 35.023 70.046 0.321 4.14 8 25.9 33.4
50 5 0 3 35.054 70.108 0.321 4.13 4 9.3 2.1
51 4 1 3 35.213 70.425 0.322 4.09 8 22.3 24.6
52 4 0 5 36.756 73.512 0.335 3.77 4 4.0 0.4
53 5 1 1 37.19 74.38 0.338 3.68 8 15.2 10.3
54 3 0 6 37.406 74.812 0.34 3.65 4 104.4 239.4
55 6 0 0 37.822 75.643 0.343 3.57 2 144.3 223.9
56 3 1 5 38.15 76.301 0.345 3.52 8 13.9 8.2
57 1 1 6 38.178 76.356 0.346 3.51 8 81.1 278.6
58 5 0 4 38.254 76.508 0.346 3.5 4 44.0 40.9
59 6 0 1 38.272 76.545 0.346 3.5 4 21.0 9.3
60 1 0 7 38.337 76.674 0.347 3.49 4 7.5 1.2
61 4 1 4 38.408 76.815 0.347 3.48 8 98.5 406.4
62 0 2 0 38.437 76.873 0.347 3.47 2 199.6 416.7
63 5 1 2 38.545 77.09 0.348 3.46 8 86.6 311.9
64 1 2 1 39.496 78.993 0.356 3.32 8 2.0 0.2
65 6 0 2 39.615 79.231 0.356 3.3 4 22.9 10.5
66 2 1 6 40.013 80.025 0.359 3.25 8 69.7 190.2
67 2 0 7 40.169 80.338 0.361 3.23 4 20.4 8.1
68 0 2 2 40.223 80.445 0.361 3.23 4 7.6 1.1
69 5 1 3 40.773 81.545 0.365 3.16 8 22.9 20.1
70 1 2 2 40.828 81.657 0.365 3.16 8 9.7 3.6
71 2 2 0 40.873 81.747 0.366 3.15 4 24.7 11.5
72 2 2 1 41.315 82.631 0.369 3.1 8 2.2 0.2
73 4 0 6 41.676 83.353 0.372 3.07 4 55.5 56.8
74 6 0 3 41.829 83.658 0.373 3.05 4 21.1 8.2
75 5 0 5 42.251 84.502 0.376 3.02 4 1.0 0.0
76 4 1 5 42.401 84.802 0.377 3.0 8 15.1 8.2
77 2 2 2 42.636 85.272 0.379 2.98 8 24.7 21.9
78 3 1 6 43.028 86.057 0.381 2.95 8 32.5 37.5
79 1 2 3 43.03 86.06 0.381 2.95 8 6.9 1.7
80 3 0 7 43.183 86.366 0.383 2.94 4 16.4 4.8
81 0 1 7 43.333 86.666 0.384 2.93 4 2.3 0.1
82 6 1 0 43.431 86.862 0.384 2.92 4 28.2 14.0
83 5 1 4 43.851 87.703 0.387 2.89 8 0.4 0.0
84 6 1 1 43.869 87.739 0.387 2.89 8 17.0 10.1
85 1 1 7 43.932 87.864 0.388 2.89 8 39.2 53.5
86 3 2 1 44.318 88.635 0.391 2.87 8 11.2 4.4
87 0 0 8 44.363 88.727 0.391 2.86 2 53.6 24.8
88 2 2 3 44.827 89.654 0.394 2.84 8 3.8 0.5
89 6 0 4 44.899 89.798 0.395 2.83 4 114.0 221.8
90 1 0 8 44.962 89.924 0.395 2.83 4 64.6 71.1
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 10.067 20.134 5.117 27.5 1.6 1.6 5.6
2 1 0 2 11.682 23.365 4.41739 57.7 3.4 3.4 5.6
3 2 0 0 11.794 23.589 4.376 216.5 12.7 12.9 5.6
4 2 0 2 15.602 31.204 3.32572 206.2 12.1 12.2 5.6
5 1 0 3 16.345 32.689 3.17842 17.9 1.0 1.1 5.6
6 3 0 1 18.591 37.183 2.80557 30.4 1.8 1.8 5.7
7 0 1 1 18.837 37.674 2.77026 189.9 11.1 11.2 5.7
8 1 1 1 19.796 39.591 2.64111 66.1 3.9 3.9 5.7
9 0 0 4 20.463 40.926 2.5585 893.1 52.3 52.3 5.7
10 3 0 2 20.667 41.333 2.53438 1708.5 100.0 100.0 5.7
11 1 0 4 21.361 42.721 2.45572 48.5 2.8 2.8 5.7
12 1 1 2 21.775 43.55 2.41119 1051.5 61.5 61.4 5.7
13 2 1 0 21.84 43.679 2.40439 568.5 33.3 33.2 5.7
14 3 0 3 23.793 47.585 2.21714 37.0 2.2 2.2 5.7
15 0 1 3 23.994 47.989 2.1996 64.6 3.8 3.8 5.7
16 2 1 2 24.27 48.539 2.17613 44.0 2.6 2.6 5.7
17 4 0 1 24.711 49.422 2.13965 53.3 3.1 3.1 5.7
18 1 1 3 24.79 49.58 2.13326 730.9 42.8 42.4 5.7
19 4 0 2 26.398 52.796 2.0118 235.6 13.8 13.6 5.8
20 3 1 1 26.44 52.88 2.00885 466.3 27.3 26.9 5.8
21 1 0 5 26.666 53.333 1.99302 76.8 4.5 4.4 5.8
22 2 1 3 27.073 54.146 1.96529 67.0 3.9 3.9 5.8
23 3 1 2 28.053 56.106 1.90193 45.5 2.7 2.6 5.8
24 1 1 4 28.609 57.218 1.86801 210.2 12.3 12.1 5.8
25 2 0 5 28.845 57.69 1.85402 17.8 1.0 1.0 5.8
26 3 1 3 30.616 61.232 1.75632 199.7 11.7 11.4 5.8
27 2 1 4 30.697 61.395 1.75211 698.4 40.9 39.9 5.8
28 4 1 0 30.9 61.801 1.74173 448.5 26.2 25.6 5.8
29 4 1 1 31.395 62.79 1.71704 216.3 12.7 12.3 5.9
30 1 0 6 32.294 64.589 1.67417 30.4 1.8 1.7 5.9
31 0 1 5 32.43 64.86 1.66793 89.2 5.2 5.1 5.9
32 5 0 2 32.689 65.377 1.65618 37.0 2.2 2.1 5.9
33 4 1 2 32.853 65.706 1.64883 58.6 3.4 3.3 5.9
34 2 0 6 34.252 68.504 1.58921 274.7 16.1 15.5 5.9
35 2 1 5 35.023 70.046 1.55856 33.4 2.0 1.9 5.9
36 4 1 3 35.213 70.425 1.55123 24.6 1.4 1.4 5.9
37 3 0 6 37.406 74.812 1.47246 239.4 14.0 13.3 6.0
38 6 0 0 37.822 75.643 1.45867 223.9 13.1 12.5 6.0
39 1 1 6 38.178 76.356 1.44709 286.8 16.8 15.9 6.0
40 5 0 4 38.254 76.508 1.44466 50.1 2.9 2.8 6.0
41 0 2 0 38.437 76.873 1.43885 823.0 48.2 45.7 6.0
42 5 1 2 38.545 77.09 1.43543 311.9 18.3 17.3 6.0
43 2 1 6 40.013 80.025 1.39117 190.2 11.1 10.5 6.0
44 5 1 3 40.773 81.545 1.36965 20.1 1.2 1.1 6.1
45 4 0 6 41.676 83.353 1.34521 56.8 3.3 3.1 6.1
46 2 2 2 42.636 85.272 1.32056 21.9 1.3 1.2 6.1
47 3 1 6 43.028 86.057 1.31083 39.2 2.3 2.1 6.1
48 1 1 7 43.932 87.864 1.28921 53.5 3.1 2.9 6.2
49 0 0 8 44.363 88.727 1.27925 24.8 1.4 1.3 6.2
50 6 0 4 44.899 89.798 1.26719 221.8 13.0 11.9 6.2
51 1 0 8 44.962 89.924 1.2658 71.1 4.2 3.8 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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