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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HARRISONITE
1
Ca(Fe,Mg)(6)[SiO(4)](2)[PO(4)](2)
Hexagonal R 3(-)m Z = 3
R =0.025 NR =752
8 .9 .1995
Ref.Str.:
Grice J.D., Roberts A.C. (1993)
* Canad. Mineral., 31, 781-785
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.248 alpha = 90.0
b = 6.248 beta = 90.0
c = 26.802 gamma = 120.0
Unit cell volume (cub. angs.) = 906.11
Molar volume ( cub.cm/mol.) = 181.93
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 Ca = 1.00
2 0.4969 0.9938 0.095 0.0 Fe = 1.00
3 0.0 0.0 0.8623 0.0 Si = 1.00
4 0.0 0.0 0.6802 0.0 P = 1.00
5 0.0 0.0 0.1988 0.0 O = 1.00
6 0.0 0.0 0.6224 0.0 O = 1.00
7 0.1429 0.2858 0.1183 0.0 O = 1.00
8 0.7979 0.5958 0.0362 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 0.4969 0.9938 0.095
3 3 0.0 0.0 0.8623
4 4 0.0 0.0 0.6802
5 5 0.0 0.0 0.1988
6 6 0.0 0.0 0.6224
7 7 0.1429 0.2858 0.1183
8 8 0.7979 0.5958 0.0362
9 2 0.0062 0.5031 0.095
10 2 0.4969 0.5031 0.095
11 7 0.7142 0.8571 0.1183
12 7 0.1429 0.8571 0.1183
13 8 0.4042 0.2021 0.0362
14 8 0.7979 0.2021 0.0362
15 1 0.6667 0.3333 0.3333
16 1 0.3333 0.6667 0.6667
17 2 0.6729 0.8364 0.4283
18 2 0.8302 0.1698 0.7617
19 3 0.6667 0.3333 0.1956
20 3 0.3333 0.6667 0.529
21 4 0.6667 0.3333 0.0135
22 4 0.3333 0.6667 0.3469
23 5 0.6667 0.3333 0.5321
24 5 0.3333 0.6667 0.8655
25 6 0.6667 0.3333 0.9557
26 6 0.3333 0.6667 0.2891
27 7 0.3809 0.1904 0.4516
28 7 0.4762 0.5238 0.785
29 8 0.0709 0.5354 0.3695
30 8 0.1312 0.8688 0.7029
31 2 0.1636 0.8364 0.4283
32 2 0.8302 0.6605 0.7617
33 2 0.1636 0.3271 0.4283
34 2 0.3395 0.1697 0.7617
35 7 0.8096 0.1904 0.4516
36 7 0.4762 0.9525 0.785
37 7 0.8096 0.6191 0.4516
38 7 0.0475 0.5238 0.785
39 8 0.4646 0.5354 0.3695
40 8 0.1312 0.2625 0.7029
41 8 0.4646 0.9291 0.3695
42 8 0.7375 0.8688 0.7029
43 2 0.5031 0.0062 0.905
44 3 0.0 0.0 0.1377
45 4 0.0 0.0 0.3198
46 5 0.0 0.0 0.8012
47 6 0.0 0.0 0.3776
48 7 0.8571 0.7142 0.8817
49 8 0.2021 0.4042 0.9638
50 2 0.9938 0.4969 0.905
51 2 0.5031 0.4969 0.905
52 7 0.2858 0.1429 0.8817
53 7 0.8571 0.1429 0.8817
54 8 0.5958 0.7979 0.9638
55 8 0.2021 0.7979 0.9638
56 2 0.3271 0.1636 0.5717
57 2 0.1698 0.8302 0.2383
58 3 0.3333 0.6667 0.8044
59 3 0.6667 0.3333 0.471
60 4 0.3333 0.6667 0.9865
61 4 0.6667 0.3333 0.6531
62 5 0.3333 0.6667 0.4679
63 5 0.6667 0.3333 0.1345
64 6 0.3333 0.6667 0.0443
65 6 0.6667 0.3333 0.7109
66 7 0.6191 0.8096 0.5484
67 7 0.5238 0.4762 0.215
68 8 0.9291 0.4646 0.6305
69 8 0.8688 0.1312 0.2971
70 2 0.8364 0.1636 0.5717
71 2 0.1698 0.3395 0.2383
72 2 0.8364 0.6729 0.5717
73 2 0.6605 0.8303 0.2383
74 7 0.1904 0.8096 0.5484
75 7 0.5238 0.0475 0.215
76 7 0.1904 0.3809 0.5484
77 7 0.9525 0.4762 0.215
78 8 0.5354 0.4646 0.6305
79 8 0.8688 0.7375 0.2971
80 8 0.5354 0.0709 0.6305
81 8 0.2625 0.1312 0.2971
X-ray density (g/cm cub.) = 4.12
MU (1/cm) = 243.426 Mass attenuation coefficient (cm**2/g) = 59.113
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 6
2.3926 8
2.3926 8
2.3926 8
2.3926 8
2.3926 8
2.3926 8
2 Fe 2.592 6
2.0304 7
2.0303 7
2.2949 8
2.295 8
2.121 5
2.232 6
3 Si 2.1 4
1.6376 5
1.6315 7
1.6315 7
1.6316 7
4 P 2.232 4
1.5492 6
1.5446 8
1.5446 8
1.5447 8
5 O 3.264 12
2.6545 7
2.6545 7
2.6546 7
3.1647 7
3.1646 7
2.994 8
3.1647 7
3.1646 7
3.1647 7
3.1646 7
2.994 8
2.994 8
6 O 3.264 12
2.5821 8
2.5821 8
2.5822 8
2.8607 7
3.1549 8
3.1549 8
2.8608 7
2.8607 7
3.1548 8
3.1549 8
3.1549 8
3.1548 8
7 O 3.264 8
2.6545 5
2.6785 7
2.6785 7
2.9385 8
2.9384 8
3.1646 5
3.1646 5
2.8608 6
8 O 3.264 10
2.9384 7
2.9385 7
2.4599 8
2.4599 8
2.5824 6
2.9239 8
2.9238 8
2.994 5
3.1549 6
3.1548 6
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 0 3 5.746 11.492 0.056 196.55 2 11.2 6.0
2 1 0 1 9.709 19.418 0.094 67.4 6 57.0 160.3
3 1 0 -2 10.269 20.538 0.1 60.02 6 90.9 362.2
4 0 0 6 11.551 23.102 0.112 46.99 2 223.2 570.5
5 1 0 4 12.268 24.535 0.119 41.43 6 25.5 19.7
6 1 0 -5 13.585 27.169 0.131 33.41 6 69.3 117.2
7 1 0 7 16.629 33.259 0.16 21.65 6 222.9 786.1
8 1 1 0 16.638 33.275 0.16 21.63 6 72.9 84.0
9 0 0 9 17.479 34.958 0.168 19.43 2 361.8 619.6
10 1 1 3 17.657 35.314 0.17 19.0 12 80.7 181.0
11 1 0 -8 18.301 36.603 0.176 17.57 6 3.3 0.1
12 2 0 -1 19.408 38.816 0.186 15.43 6 308.1 1070.3
13 2 0 2 19.711 39.423 0.189 14.91 6 6.6 0.5
14 1 1 6 20.45 40.9 0.195 13.74 12 245.8 1213.6
15 2 0 -4 20.888 41.776 0.199 13.1 6 334.2 1069.7
16 2 0 5 21.736 43.473 0.207 11.98 6 198.0 343.5
17 1 0 10 21.865 43.731 0.208 11.82 6 16.2 2.3
18 0 0 12 23.608 47.216 0.224 9.94 2 37.8 3.5
19 1 0 -11 23.741 47.482 0.225 9.82 6 162.9 190.4
20 2 0 -7 23.88 47.76 0.226 9.69 6 268.5 510.3
21 1 1 9 24.517 49.034 0.232 9.13 12 15.3 3.1
22 2 0 8 25.148 50.295 0.238 8.61 6 110.6 77.1
23 2 1 1 26.017 52.033 0.245 7.97 12 33.9 13.4
24 2 1 -2 26.259 52.517 0.247 7.81 12 3.5 0.1
25 2 1 4 27.212 54.423 0.256 7.2 12 84.3 74.8
26 1 0 13 27.663 55.326 0.26 6.93 6 51.6 13.5
27 2 1 -5 27.912 55.823 0.262 6.79 12 138.4 190.3
28 2 0 -10 28.019 56.038 0.263 6.74 6 381.6 716.6
29 1 1 12 29.492 58.984 0.275 6.0 12 44.8 17.6
30 2 0 11 29.606 59.212 0.276 5.95 6 271.8 321.1
31 1 0 -14 29.709 59.419 0.277 5.9 6 66.5 19.1
32 2 1 7 29.725 59.45 0.277 5.89 12 115.1 114.2
33 3 0 0 29.73 59.461 0.277 5.89 6 22.4 2.2
34 0 0 15 30.039 60.079 0.28 5.76 2 231.3 75.1
35 3 0 -3 30.393 60.785 0.283 5.61 6 148.6 90.5
36 3 0 3 30.393 60.785 0.283 5.61 6 38.6 6.1
37 2 1 -8 30.824 61.649 0.286 5.44 12 8.1 0.5
38 3 0 -6 32.332 64.663 0.299 4.9 6 205.3 150.7
39 3 0 6 32.332 64.663 0.299 4.9 6 197.2 139.2
40 2 0 -13 33.056 66.112 0.305 4.67 6 142.2 69.0
41 2 1 10 33.377 66.754 0.308 4.57 12 115.3 88.8
42 1 0 16 33.985 67.969 0.312 4.4 6 234.2 176.5
43 2 1 -11 34.82 69.641 0.319 4.19 12 136.4 114.0
44 2 0 14 34.915 69.83 0.32 4.17 6 22.2 1.5
45 2 2 0 34.934 69.869 0.32 4.16 6 552.2 927.3
46 1 1 15 35.218 70.436 0.322 4.09 12 198.2 235.1
47 3 0 -9 35.435 70.871 0.324 4.04 6 31.9 3.0
48 3 0 9 35.435 70.871 0.324 4.04 6 51.5 7.8
49 2 2 3 35.544 71.087 0.325 4.02 12 30.5 5.5
50 1 0 -17 36.223 72.446 0.33 3.87 6 39.8 4.5
51 3 1 -1 36.652 73.304 0.334 3.79 12 53.7 16.0
52 3 1 2 36.852 73.703 0.335 3.75 12 61.6 20.8
53 0 0 18 36.921 73.842 0.336 3.73 2 88.0 7.0
54 2 2 6 37.347 74.694 0.339 3.66 12 155.6 129.4
55 3 1 -4 37.646 75.293 0.341 3.6 12 2.6 0.0
56 2 1 13 38.028 76.055 0.344 3.54 12 57.7 17.2
57 3 1 5 38.239 76.477 0.346 3.51 12 89.7 41.2
58 2 0 -16 38.905 77.81 0.351 3.4 6 170.1 71.9
59 3 0 -12 39.6 79.201 0.356 3.31 6 33.8 2.8
60 3 0 12 39.6 79.201 0.356 3.31 6 67.8 11.1
61 2 1 -14 39.791 79.581 0.358 3.28 12 5.1 0.1
62 3 1 -7 39.804 79.609 0.358 3.28 12 105.1 52.9
63 2 2 9 40.288 80.576 0.361 3.22 12 248.8 291.2
64 3 1 8 40.775 81.549 0.365 3.16 12 29.9 4.1
65 1 0 19 40.941 81.882 0.366 3.14 6 6.4 0.1
66 2 0 17 41.044 82.088 0.367 3.13 6 305.7 214.0
67 4 0 1 41.458 82.915 0.37 3.09 6 247.8 138.7
68 4 0 -2 41.651 83.301 0.372 3.07 6 50.2 5.6
69 1 1 18 41.717 83.435 0.372 3.06 12 6.2 0.2
70 4 0 4 42.42 84.841 0.377 3.0 6 213.7 100.2
71 4 0 -5 42.997 85.993 0.381 2.95 6 187.9 76.2
72 3 1 -10 43.086 86.172 0.382 2.95 12 32.5 4.6
73 1 0 -20 43.442 86.885 0.384 2.92 6 56.9 6.9
74 2 1 16 43.647 87.295 0.386 2.91 12 166.8 118.2
75 2 2 12 44.329 88.658 0.391 2.86 12 95.7 38.4
76 3 1 11 44.427 88.854 0.391 2.86 12 111.8 52.2
77 0 0 21 44.494 88.987 0.392 2.86 2 280.0 54.5
78 4 0 7 44.53 89.059 0.392 2.85 6 137.9 39.7
79 3 0 -15 44.801 89.602 0.394 2.84 6 154.9 49.8
80 3 0 15 44.801 89.602 0.394 2.84 6 218.5 99.0
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 0 1 9.709 19.418 5.30392 160.3 13.2 13.4 5.6
2 1 0 2 10.269 20.538 5.01737 362.2 29.8 30.4 5.6
3 0 0 6 11.551 23.102 4.467 570.5 47.0 47.7 5.6
4 1 0 4 12.268 24.535 4.20969 19.7 1.6 1.6 5.6
5 1 0 5 13.585 27.169 3.80811 117.2 9.7 9.8 5.6
6 1 0 7 16.629 33.259 3.1255 870.1 71.7 72.2 5.6
7 0 0 9 17.479 34.958 2.978 619.6 51.1 51.3 5.7
8 1 1 3 17.657 35.314 2.94891 181.0 14.9 15.0 5.7
9 2 0 1 19.408 38.816 2.69178 1070.3 88.2 88.4 5.7
10 1 1 6 20.45 40.9 2.56006 1213.6 100.0 100.0 5.7
11 2 0 4 20.888 41.776 2.50868 1069.7 88.1 88.1 5.7
12 2 0 5 21.736 43.473 2.41527 343.5 28.3 28.2 5.7
13 1 0 11 23.741 47.482 2.22169 190.4 15.7 15.6 5.7
14 2 0 7 23.88 47.76 2.20953 510.3 42.1 41.7 5.7
15 2 0 8 25.148 50.295 2.10485 77.1 6.4 6.3 5.8
16 2 1 1 26.017 52.033 2.03921 13.4 1.1 1.1 5.8
17 2 1 4 27.212 54.423 1.95605 74.8 6.2 6.1 5.8
18 1 0 13 27.663 55.326 1.92658 13.5 1.1 1.1 5.8
19 2 1 5 27.912 55.823 1.91079 190.3 15.7 15.4 5.8
20 2 0 10 28.019 56.038 1.90406 716.6 59.1 58.0 5.8
21 1 1 12 29.492 58.984 1.8169 17.6 1.5 1.4 5.8
22 2 0 11 29.606 59.212 1.81053 321.1 26.5 25.9 5.8
23 2 1 7 29.725 59.45 1.80393 135.5 11.2 10.9 5.8
24 0 0 15 30.039 60.079 1.7868 75.1 6.2 6.0 5.8
25 3 0 3 30.393 60.785 1.76797 96.6 8.0 7.8 5.8
26 3 0 6 32.332 64.663 1.67246 289.9 23.9 23.2 5.9
27 2 0 13 33.056 66.112 1.63982 69.0 5.7 5.5 5.9
28 2 1 10 33.377 66.754 1.62587 88.8 7.3 7.1 5.9
29 1 0 16 33.985 67.969 1.6002 176.5 14.5 14.0 5.9
30 2 1 11 34.82 69.641 1.56647 114.0 9.4 9.0 5.9
31 2 2 0 34.934 69.869 1.562 928.8 76.5 73.6 5.9
32 1 1 15 35.218 70.436 1.55102 235.1 19.4 18.6 5.9
33 3 1 1 36.652 73.304 1.49837 16.0 1.3 1.3 6.0
34 3 1 2 36.852 73.703 1.4914 20.8 1.7 1.6 6.0
35 2 2 6 37.347 74.694 1.47446 129.4 10.7 10.2 6.0
36 2 1 13 38.028 76.055 1.45195 17.2 1.4 1.3 6.0
37 3 1 5 38.239 76.477 1.44515 41.2 3.4 3.2 6.0
38 2 0 16 38.905 77.81 1.42423 71.9 5.9 5.6 6.0
39 3 0 12 39.6 79.201 1.40323 13.9 1.1 1.1 6.0
40 3 1 7 39.804 79.609 1.39723 52.9 4.4 4.1 6.0
41 2 2 9 40.288 80.576 1.38327 291.2 24.0 22.6 6.1
42 2 0 17 41.044 82.088 1.36217 214.0 17.6 16.5 6.1
43 4 0 1 41.458 82.915 1.35101 138.7 11.4 10.7 6.1
44 4 0 4 42.42 84.841 1.32598 100.2 8.3 7.7 6.1
45 4 0 5 42.997 85.993 1.31161 76.2 6.3 5.8 6.1
46 2 1 16 43.647 87.295 1.29591 118.2 9.7 9.0 6.2
47 2 2 12 44.329 88.658 1.28003 38.4 3.2 2.9 6.2
48 3 1 11 44.427 88.854 1.2778 52.2 4.3 4.0 6.2
49 0 0 21 44.494 88.987 1.27629 54.5 4.5 4.1 6.2
50 4 0 7 44.53 89.059 1.27547 39.7 3.3 3.0 6.2
51 3 0 15 44.801 89.602 1.26937 148.8 12.3 11.3 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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