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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NEWPHASE
1, DN
Fe(0.5)Na(5)[PO(4)](2)F(0.5).1.5HF
Hexagonal P 3(-) Z = 3
R =0.0629 NR =1136
5 .4 .1994
Ref.Str.:
Yakubovich O.V., Matvienko E.N., Simonov M.A., Belov N.V. (1982)
* Dokl. Akad. Nauk SSSR, 265, 83-88
Reserv:
Gaudefroyite likeness.
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.463 alpha = 90.0
b = 10.463 beta = 90.0
c = 6.596 gamma = 120.0
Unit cell volume (cub. angs.) = 625.35
Molar volume ( cub.cm/mol.) = 125.56
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.0 0.5 0.61 Fe = 0.5 , Fe = 0.0
2 0.6667 0.3333 0.0824 1.38 Na = 1.00
3 0.5 0.0 0.0 1.13 Na = 1.00
4 0.0 0.0 0.5 1.32 Na = 1.00
5 0.3161 0.1688 0.2657 1.24 Na = 1.00
6 0.0 0.0 0.0 1.29 Na = 1.00
7 0.6667 0.3333 0.5256 1.37 Na = 1.00
8 0.3703 0.1859 0.7486 0.41 P = 1.00
9 0.9195 0.3492 0.6998 0.96 O = 1.00
10 0.4303 0.2567 0.9546 1.16 O = 1.00
11 0.4296 0.3026 0.5797 1.07 O = 1.00
12 0.0999 0.2022 0.2575 1.16 O = 1.00
13 0.8616 0.3844 0.3094 0.87 F = 1.00
14 0.8682 0.3825 0.1892 2.5 H = 0.75, H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.0 0.5
2 2 0.6667 0.3333 0.0824
3 3 0.5 0.0 0.0
4 4 0.0 0.0 0.5
5 5 0.3161 0.1688 0.2657
6 6 0.0 0.0 0.0
7 7 0.6667 0.3333 0.5256
8 8 0.3703 0.1859 0.7486
9 9 0.9195 0.3492 0.6998
10 10 0.4303 0.2567 0.9546
11 11 0.4296 0.3026 0.5797
12 12 0.0999 0.2022 0.2575
13 13 0.8616 0.3844 0.3094
14 14 0.8682 0.3825 0.1892
15 1 0.0 0.5 0.5
16 1 0.5 0.5 0.5
17 3 0.0 0.5 0.0
18 3 0.5 0.5 0.0
19 5 0.8312 0.1473 0.2657
20 5 0.8527 0.6839 0.2657
21 8 0.8141 0.1844 0.7486
22 8 0.8156 0.6297 0.7486
23 9 0.6508 0.5703 0.6998
24 9 0.4297 0.0805 0.6998
25 10 0.7433 0.1736 0.9546
26 10 0.8264 0.5697 0.9546
27 11 0.6974 0.127 0.5797
28 11 0.873 0.5704 0.5797
29 12 0.7978 0.8977 0.2575
30 12 0.1023 0.9001 0.2575
31 13 0.6156 0.4772 0.3094
32 13 0.5228 0.1384 0.3094
33 14 0.6175 0.4857 0.1892
34 14 0.5143 0.1318 0.1892
35 2 0.3333 0.6667 0.9176
36 5 0.6839 0.8312 0.7343
37 7 0.3333 0.6667 0.4744
38 8 0.6297 0.8141 0.2514
39 9 0.0805 0.6508 0.3002
40 10 0.5697 0.7433 0.0454
41 11 0.5704 0.6974 0.4203
42 12 0.9001 0.7978 0.7425
43 13 0.1384 0.6156 0.6906
44 14 0.1318 0.6175 0.8108
45 5 0.1688 0.8527 0.7343
46 5 0.1473 0.3161 0.7343
47 8 0.1859 0.8156 0.2514
48 8 0.1844 0.3703 0.2514
49 9 0.3492 0.4297 0.3002
50 9 0.5703 0.9195 0.3002
51 10 0.2567 0.8264 0.0454
52 10 0.1736 0.4303 0.0454
53 11 0.3026 0.873 0.4203
54 11 0.127 0.4296 0.4203
55 12 0.2022 0.1023 0.7425
56 12 0.8977 0.0999 0.7425
57 13 0.3844 0.5228 0.6906
58 13 0.4772 0.8616 0.6906
59 14 0.3825 0.5143 0.8108
60 14 0.4857 0.8682 0.8108
X-ray density (g/cm cub.) = 2.96
MU (1/cm) = 136.381 Mass attenuation coefficient (cm**2/g) = 45.997
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.592 6
1.8991 9
1.8877 11
1.8409 13
1.8991 9
1.8877 11
1.8409 13
2 Na 2.808 6
2.3428 10
2.3656 13
2.3419 10
2.3426 10
2.3663 13
2.3658 13
3 Na 2.808 6
2.4064 9
2.2903 10
2.444 13
2.4064 9
2.2903 10
2.444 13
4 Na 2.808 6
2.4322 12
2.4322 12
2.4323 12
2.4322 12
2.4322 12
2.4323 12
5 Na 2.808 6
2.3206 10
2.4489 11
2.4562 12
2.5733 12
2.3558 13
2.5843 9
6 Na 2.808 6
2.4984 12
2.4984 12
2.4984 12
2.4984 12
2.4984 12
2.4984 12
7 Na 2.808 6
2.3639 11
2.3211 13
2.363 11
2.3635 11
2.3219 13
2.3213 13
8 P 2.232 4
1.5245 10
1.536 11
1.5465 9
1.5237 12
9 O 3.264 7
2.7123 13
2.4924 10
2.4557 11
2.7104 11
2.5758 13
2.6445 11
2.5179 12
10 O 3.264 5
2.5198 11
2.4924 9
3.1757 13
3.0239 13
2.5313 12
11 O 3.264 8
2.5198 10
2.7104 9
2.4557 9
2.5977 13
2.9592 13
2.6446 9
2.4939 12
2.6753 13
12 O 3.264 5
3.1736 12
3.1736 12
2.518 9
2.5313 10
2.494 11
13 F 3.228 9
2.7123 9
3.0239 10
3.1757 10
2.9592 11
2.5977 11
3.1728 13
3.1728 13
2.5758 9
2.6751 11
14 H ,H 1.632 1
0.797 13
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 0 5.665 11.33 0.055 202.28 6 22.0 149.5
2 0 0 1 7.794 15.587 0.076 105.81 2 45.1 109.9
3 1 0 -1 9.656 19.312 0.094 68.17 6 22.4 52.6
4 1 0 1 9.656 19.312 0.094 68.17 6 3.4 1.2
5 1 1 0 9.845 19.689 0.096 65.5 6 21.7 47.2
6 2 0 0 11.386 22.773 0.11 48.42 6 7.7 4.4
7 1 1 -1 12.605 25.21 0.122 39.13 6 2.2 0.3
8 1 1 1 12.605 25.21 0.122 39.13 6 11.5 7.9
9 2 0 -1 13.858 27.715 0.134 32.03 6 42.0 86.5
10 2 0 1 13.858 27.715 0.134 32.03 6 81.5 326.6
11 1 2 0 15.139 30.279 0.146 26.51 6 37.2 56.4
12 2 1 0 15.139 30.279 0.146 26.51 6 28.2 32.4
13 0 0 2 15.736 31.473 0.152 24.4 2 69.6 60.5
14 1 0 -2 16.775 33.551 0.161 21.25 6 52.2 88.9
15 1 0 2 16.775 33.551 0.161 21.25 6 31.1 31.6
16 1 2 -1 17.114 34.228 0.164 20.34 6 7.6 1.8
17 1 2 1 17.114 34.228 0.164 20.34 6 22.0 15.1
18 2 1 -1 17.114 34.228 0.164 20.34 6 0.0 0.0
19 2 1 1 17.114 34.228 0.164 20.34 6 10.1 3.2
20 3 0 0 17.226 34.452 0.166 20.06 6 50.9 79.6
21 1 1 -2 18.7 37.399 0.179 16.75 6 49.4 62.7
22 1 1 2 18.7 37.399 0.179 16.75 6 53.5 73.5
23 3 0 -1 19.009 38.017 0.182 16.16 6 46.7 54.1
24 3 0 1 19.009 38.017 0.182 16.16 6 35.7 31.6
25 2 0 -2 19.601 39.201 0.188 15.1 6 101.4 238.3
26 2 0 2 19.601 39.201 0.188 15.1 6 74.6 128.7
27 2 2 0 19.996 39.992 0.191 14.44 6 161.6 578.4
28 1 3 0 20.85 41.699 0.199 13.16 6 13.2 3.5
29 3 1 0 20.85 41.699 0.199 13.16 6 46.1 42.9
30 2 2 -1 21.584 43.167 0.206 12.17 6 35.0 22.8
31 2 2 1 21.584 43.167 0.206 12.17 6 27.1 13.7
32 1 2 -2 22.118 44.236 0.21 11.52 6 49.6 43.5
33 1 2 2 22.118 44.236 0.21 11.52 6 13.8 3.4
34 2 1 -2 22.118 44.236 0.21 11.52 6 62.0 68.0
35 2 1 2 22.118 44.236 0.21 11.52 6 43.6 33.6
36 1 3 -1 22.388 44.776 0.213 11.21 6 36.9 23.4
37 1 3 1 22.388 44.776 0.213 11.21 6 10.2 1.8
38 3 1 -1 22.388 44.776 0.213 11.21 6 0.5 0.0
39 3 1 1 22.388 44.776 0.213 11.21 6 1.4 0.0
40 4 0 0 23.257 46.513 0.221 10.29 6 37.4 22.1
41 3 0 -2 23.676 47.352 0.224 9.88 6 72.3 79.3
42 3 0 2 23.676 47.352 0.224 9.88 6 57.4 49.9
43 0 0 3 24.005 48.01 0.227 9.57 2 72.0 25.4
44 4 0 -1 24.676 49.352 0.233 8.99 6 74.6 76.9
45 4 0 1 24.676 49.352 0.233 8.99 6 36.2 18.1
46 1 0 -3 24.748 49.496 0.234 8.93 6 1.9 0.0
47 1 0 3 24.748 49.496 0.234 8.93 6 11.3 1.7
48 2 3 0 25.485 50.971 0.241 8.36 6 2.9 0.1
49 3 2 0 25.485 50.971 0.241 8.36 6 27.8 9.9
50 2 2 -2 25.878 51.755 0.244 8.07 6 1.8 0.0
51 2 2 2 25.878 51.755 0.244 8.07 6 30.7 11.7
52 1 1 -3 26.186 52.372 0.247 7.86 6 9.5 1.1
53 1 1 3 26.186 52.372 0.247 7.86 6 49.1 29.0
54 1 3 -2 26.582 53.163 0.25 7.59 6 65.3 49.7
55 1 3 2 26.582 53.163 0.25 7.59 6 34.4 13.8
56 3 1 -2 26.582 53.163 0.25 7.59 6 19.6 4.5
57 3 1 2 26.582 53.163 0.25 7.59 6 33.1 12.8
58 2 3 -1 26.817 53.634 0.252 7.44 6 35.1 14.0
59 2 3 1 26.817 53.634 0.252 7.44 6 32.7 12.2
60 3 2 -1 26.817 53.634 0.252 7.44 6 5.5 0.4
61 3 2 1 26.817 53.634 0.252 7.44 6 25.7 7.6
62 2 0 -3 26.884 53.769 0.253 7.4 6 3.1 0.1
63 2 0 3 26.884 53.769 0.253 7.4 6 3.4 0.1
64 1 4 0 26.895 53.79 0.253 7.39 6 12.6 1.8
65 4 1 0 26.895 53.79 0.253 7.39 6 75.1 64.0
66 1 4 -1 28.18 56.361 0.264 6.65 6 31.0 9.8
67 1 4 1 28.18 56.361 0.264 6.65 6 16.7 2.8
68 4 1 -1 28.18 56.361 0.264 6.65 6 28.9 8.5
69 4 1 1 28.18 56.361 0.264 6.65 6 50.0 25.5
70 4 0 -2 28.622 57.243 0.268 6.42 6 62.1 37.9
71 4 0 2 28.622 57.243 0.268 6.42 6 169.0 281.3
72 1 2 -3 28.91 57.82 0.27 6.27 6 11.3 1.2
73 1 2 3 28.91 57.82 0.27 6.27 6 9.2 0.8
74 2 1 -3 28.91 57.82 0.27 6.27 6 1.8 0.0
75 2 1 3 28.91 57.82 0.27 6.27 6 59.8 34.4
76 5 0 0 29.575 59.15 0.276 5.96 6 8.0 0.6
77 3 0 -3 30.211 60.423 0.281 5.68 6 28.2 6.9
78 3 0 3 30.211 60.423 0.281 5.68 6 24.4 5.2
79 2 3 -2 30.572 61.144 0.284 5.54 6 28.4 6.8
80 2 3 2 30.572 61.144 0.284 5.54 6 47.8 19.4
81 3 2 -2 30.572 61.144 0.284 5.54 6 14.4 1.8
82 3 2 2 30.572 61.144 0.284 5.54 6 18.9 3.0
83 5 0 -1 30.787 61.575 0.286 5.45 6 28.1 6.6
84 5 0 1 30.787 61.575 0.286 5.45 6 10.8 1.0
85 3 3 0 30.859 61.718 0.287 5.42 6 33.5 9.3
86 2 4 0 31.489 62.979 0.292 5.19 6 53.4 22.7
87 4 2 0 31.489 62.979 0.292 5.19 6 4.4 0.2
88 1 4 -2 31.832 63.664 0.295 5.06 6 30.2 7.1
89 1 4 2 31.832 63.664 0.295 5.06 6 41.0 13.1
90 4 1 -2 31.832 63.664 0.295 5.06 6 44.8 15.6
91 4 1 2 31.832 63.664 0.295 5.06 6 47.6 17.6
92 3 3 -1 32.043 64.085 0.297 4.99 6 14.3 1.6
93 3 3 1 32.043 64.085 0.297 4.99 6 20.6 3.3
94 2 2 -3 32.103 64.206 0.297 4.97 6 10.1 0.8
95 2 2 3 32.103 64.206 0.297 4.97 6 26.7 5.4
96 2 4 -1 32.66 65.32 0.302 4.79 6 6.1 0.3
97 2 4 1 32.66 65.32 0.302 4.79 6 3.1 0.1
98 4 2 -1 32.66 65.32 0.302 4.79 6 16.7 2.1
99 4 2 1 32.66 65.32 0.302 4.79 6 30.2 6.7
100 1 3 -3 32.72 65.44 0.302 4.77 6 14.3 1.5
101 1 3 3 32.72 65.44 0.302 4.77 6 43.3 13.7
102 3 1 -3 32.72 65.44 0.302 4.77 6 14.5 1.5
103 3 1 3 32.72 65.44 0.302 4.77 6 13.5 1.3
104 0 0 4 32.849 65.698 0.303 4.73 2 171.6 71.2
105 1 5 0 33.34 66.681 0.307 4.58 6 14.4 1.5
106 5 1 0 33.34 66.681 0.307 4.58 6 7.4 0.4
107 1 0 -4 33.459 66.917 0.308 4.55 6 7.1 0.3
108 1 0 4 33.459 66.917 0.308 4.55 6 40.9 11.7
109 5 0 -2 34.275 68.551 0.315 4.33 6 14.9 1.5
110 5 0 2 34.275 68.551 0.315 4.33 6 49.3 16.2
111 1 5 -1 34.478 68.956 0.316 4.27 6 39.1 10.0
112 1 5 1 34.478 68.956 0.316 4.27 6 60.0 23.6
113 5 1 -1 34.478 68.956 0.316 4.27 6 28.2 5.2
114 5 1 1 34.478 68.956 0.316 4.27 6 37.7 9.3
115 4 0 -3 34.536 69.073 0.317 4.26 6 33.2 7.2
116 4 0 3 34.536 69.073 0.317 4.26 6 7.6 0.4
117 1 1 -4 34.662 69.324 0.318 4.23 6 34.2 7.6
118 1 1 4 34.662 69.324 0.318 4.23 6 8.8 0.5
119 2 0 -4 35.256 70.513 0.323 4.08 6 25.1 4.0
120 2 0 4 35.256 70.513 0.323 4.08 6 5.2 0.2
121 3 3 -2 35.466 70.932 0.324 4.04 6 15.1 1.4
122 3 3 2 35.466 70.932 0.324 4.04 6 6.2 0.2
123 2 4 -2 36.054 72.109 0.329 3.91 6 71.2 30.4
124 2 4 2 36.054 72.109 0.329 3.91 6 103.5 64.2
125 4 2 -2 36.054 72.109 0.329 3.91 6 59.7 21.4
126 4 2 2 36.054 72.109 0.329 3.91 6 71.2 30.4
127 2 3 -3 36.31 72.62 0.331 3.85 6 66.6 26.2
128 2 3 3 36.31 72.62 0.331 3.85 6 28.8 4.9
129 3 2 -3 36.31 72.62 0.331 3.85 6 8.1 0.4
130 3 2 3 36.31 72.62 0.331 3.85 6 9.1 0.5
131 6 0 0 36.319 72.638 0.331 3.85 6 110.6 72.3
132 3 4 0 36.902 73.804 0.336 3.74 6 43.0 10.6
133 4 3 0 36.902 73.804 0.336 3.74 6 13.2 1.0
134 1 2 -4 37.015 74.03 0.337 3.72 6 21.8 2.7
135 1 2 4 37.015 74.03 0.337 3.72 6 4.5 0.1
136 2 1 -4 37.015 74.03 0.337 3.72 6 8.7 0.4
137 2 1 4 37.015 74.03 0.337 3.72 6 22.9 3.0
138 6 0 -1 37.416 74.833 0.34 3.64 6 12.7 0.9
139 6 0 1 37.416 74.833 0.34 3.64 6 11.5 0.7
140 1 4 -3 37.473 74.945 0.34 3.63 6 11.3 0.7
141 1 4 3 37.473 74.945 0.34 3.63 6 26.2 3.8
142 4 1 -3 37.473 74.945 0.34 3.63 6 16.8 1.6
143 4 1 3 37.473 74.945 0.34 3.63 6 50.0 14.0
144 1 5 -2 37.798 75.597 0.343 3.58 6 15.2 1.3
145 1 5 2 37.798 75.597 0.343 3.58 6 28.3 4.4
146 5 1 -2 37.798 75.597 0.343 3.58 6 27.6 4.2
147 5 1 2 37.798 75.597 0.343 3.58 6 30.2 5.0
148 3 4 -1 37.993 75.987 0.344 3.55 6 19.1 2.0
149 3 4 1 37.993 75.987 0.344 3.55 6 6.8 0.3
150 4 3 -1 37.993 75.987 0.344 3.55 6 37.1 7.5
151 4 3 1 37.993 75.987 0.344 3.55 6 32.9 5.9
152 2 5 0 38.058 76.116 0.345 3.53 6 30.1 4.9
153 5 2 0 38.058 76.116 0.345 3.53 6 3.2 0.1
154 3 0 -4 38.17 76.34 0.345 3.52 6 54.8 16.2
155 3 0 4 38.17 76.34 0.345 3.52 6 17.1 1.6
156 2 5 -1 39.139 78.278 0.353 3.37 6 24.8 3.2
157 2 5 1 39.139 78.278 0.353 3.37 6 18.3 1.7
158 5 2 -1 39.139 78.278 0.353 3.37 6 52.4 14.2
159 5 2 1 39.139 78.278 0.353 3.37 6 60.1 18.7
160 5 0 -3 39.763 79.526 0.358 3.28 6 9.9 0.5
161 5 0 3 39.763 79.526 0.358 3.28 6 23.7 2.8
162 2 2 -4 39.882 79.765 0.358 3.27 6 123.2 76.1
163 2 2 4 39.882 79.765 0.358 3.27 6 100.1 50.3
164 1 6 0 40.339 80.677 0.362 3.21 6 21.3 2.2
165 6 1 0 40.339 80.677 0.362 3.21 6 24.9 3.1
166 1 3 -4 40.449 80.898 0.363 3.2 6 17.4 1.5
167 1 3 4 40.449 80.898 0.363 3.2 6 20.8 2.1
168 3 1 -4 40.449 80.898 0.363 3.2 6 1.4 0.0
169 3 1 4 40.449 80.898 0.363 3.2 6 25.3 3.2
170 6 0 -2 40.649 81.298 0.364 3.18 6 14.8 1.1
171 6 0 2 40.649 81.298 0.364 3.18 6 10.0 0.5
172 3 3 -3 40.895 81.79 0.366 3.15 6 14.9 1.1
173 3 3 3 40.895 81.79 0.366 3.15 6 10.1 0.5
174 3 4 -2 41.213 82.426 0.368 3.12 6 54.1 14.0
175 3 4 2 41.213 82.426 0.368 3.12 6 67.4 21.7
176 4 3 -2 41.213 82.426 0.368 3.12 6 42.0 8.4
177 4 3 2 41.213 82.426 0.368 3.12 6 48.6 11.3
178 1 6 -1 41.403 82.807 0.37 3.1 6 37.6 6.7
179 1 6 1 41.403 82.807 0.37 3.1 6 11.4 0.6
180 6 1 -1 41.403 82.807 0.37 3.1 6 0.7 0.0
181 6 1 1 41.403 82.807 0.37 3.1 6 10.4 0.5
182 2 4 -3 41.458 82.916 0.37 3.09 6 0.8 0.0
183 2 4 3 41.458 82.916 0.37 3.09 6 0.4 0.0
184 4 2 -3 41.458 82.916 0.37 3.09 6 37.5 6.7
185 4 2 3 41.458 82.916 0.37 3.09 6 3.3 0.1
186 4 0 -4 42.138 84.276 0.375 3.03 6 17.8 1.5
187 4 0 4 42.138 84.276 0.375 3.03 6 3.0 0.0
188 2 5 -2 42.337 84.673 0.376 3.01 6 48.4 10.8
189 2 5 2 42.337 84.673 0.376 3.01 6 30.1 4.2
190 5 2 -2 42.337 84.673 0.376 3.01 6 24.8 2.8
191 5 2 2 42.337 84.673 0.376 3.01 6 25.2 2.9
192 0 0 5 42.69 85.38 0.379 2.98 2 59.8 5.5
193 1 5 -3 43.141 86.282 0.382 2.94 6 7.5 0.3
194 1 5 3 43.141 86.282 0.382 2.94 6 14.2 0.9
195 5 1 -3 43.141 86.282 0.382 2.94 6 28.9 3.8
196 5 1 3 43.141 86.282 0.382 2.94 6 17.9 1.4
197 4 4 0 43.149 86.299 0.382 2.94 6 121.2 66.4
198 1 0 -5 43.25 86.5 0.383 2.94 6 38.6 6.7
199 1 0 5 43.25 86.5 0.383 2.94 6 16.3 1.2
200 3 5 0 43.709 87.417 0.386 2.9 6 21.4 2.0
201 5 3 0 43.709 87.417 0.386 2.9 6 7.6 0.3
202 7 0 0 43.709 87.417 0.386 2.9 6 6.4 0.2
203 2 3 -4 43.817 87.635 0.387 2.9 6 0.5 0.0
204 2 3 4 43.817 87.635 0.387 2.9 6 12.0 0.6
205 3 2 -4 43.817 87.635 0.387 2.9 6 27.0 3.2
206 3 2 4 43.817 87.635 0.387 2.9 6 9.0 0.4
207 4 4 -1 44.204 88.408 0.39 2.87 6 19.6 1.7
208 4 4 1 44.204 88.408 0.39 2.87 6 26.1 3.0
209 1 1 -5 44.367 88.735 0.391 2.86 6 1.9 0.0
210 1 1 5 44.367 88.735 0.391 2.86 6 13.5 0.8
211 1 6 -2 44.574 89.147 0.392 2.85 6 4.1 0.1
212 1 6 2 44.574 89.147 0.392 2.85 6 10.8 0.5
213 6 1 -2 44.574 89.147 0.392 2.85 6 2.4 0.0
214 6 1 2 44.574 89.147 0.392 2.85 6 3.6 0.1
215 3 5 -1 44.763 89.525 0.394 2.84 6 17.4 1.3
216 3 5 1 44.763 89.525 0.394 2.84 6 5.7 0.1
217 5 3 -1 44.763 89.525 0.394 2.84 6 25.0 2.7
218 5 3 1 44.763 89.525 0.394 2.84 6 22.0 2.1
219 7 0 -1 44.763 89.525 0.394 2.84 6 18.7 1.5
220 7 0 1 44.763 89.525 0.394 2.84 6 21.7 2.1
221 2 0 -5 44.926 89.852 0.395 2.83 6 28.0 3.4
222 2 0 5 44.926 89.852 0.395 2.83 6 32.3 4.5
223 1 4 -4 44.934 89.869 0.395 2.83 6 13.2 0.8
224 1 4 4 44.934 89.869 0.395 2.83 6 24.2 2.6
225 4 1 -4 44.934 89.869 0.395 2.83 6 13.0 0.7
226 4 1 4 44.934 89.869 0.395 2.83 6 20.0 1.7
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 1 0 0 5.665 11.33 9.06122 149.5 25.9 26.4 5.6
2 0 0 1 7.794 15.587 6.596 109.9 19.0 19.4 5.6
3 1 0 1 9.656 19.312 5.33274 53.8 9.3 9.5 5.6
4 1 1 0 9.845 19.689 5.2315 47.2 8.2 8.3 5.6
5 1 1 1 12.605 25.21 4.09881 7.9 1.4 1.4 5.6
6 2 0 1 13.858 27.715 3.73451 413.1 71.4 72.2 5.6
7 1 2 0 15.139 30.279 3.42482 88.7 15.3 15.5 5.6
8 0 0 2 15.736 31.473 3.298 60.5 10.5 10.5 5.6
9 1 0 2 16.775 33.551 3.09911 120.4 20.8 20.9 5.7
10 2 1 1 17.114 34.228 3.03952 20.1 3.5 3.5 5.7
11 3 0 0 17.226 34.452 3.02041 79.6 13.8 13.8 5.7
12 1 1 2 18.7 37.399 2.78989 136.2 23.5 23.6 5.7
13 3 0 1 19.009 38.017 2.74618 85.8 14.8 14.9 5.7
14 2 0 2 19.601 39.201 2.66637 367.1 63.5 63.5 5.7
15 2 2 0 19.996 39.992 2.61575 578.4 100.0 100.0 5.7
16 3 1 0 20.85 41.699 2.51313 46.4 8.0 8.0 5.7
17 2 2 1 21.584 43.167 2.43153 36.5 6.3 6.3 5.7
18 2 1 2 22.118 44.236 2.37561 148.5 25.7 25.6 5.7
19 1 3 1 22.388 44.776 2.34845 25.2 4.4 4.3 5.7
20 4 0 0 23.257 46.513 2.26531 22.1 3.8 3.8 5.7
21 3 0 2 23.676 47.352 2.22743 129.2 22.3 22.2 5.7
22 0 0 3 24.005 48.01 2.19867 25.4 4.4 4.4 5.7
23 4 0 1 24.676 49.352 2.14248 95.0 16.4 16.3 5.7
24 3 2 0 25.485 50.971 2.07879 9.9 1.7 1.7 5.8
25 2 2 2 25.878 51.755 2.04941 11.7 2.0 2.0 5.8
26 1 1 3 26.186 52.372 2.02693 30.1 5.2 5.1 5.8
27 1 3 2 26.582 53.163 1.99892 80.7 13.9 13.7 5.8
28 2 3 1 26.817 53.634 1.98265 34.1 5.9 5.8 5.8
29 4 1 0 26.895 53.79 1.97732 65.8 11.4 11.2 5.8
30 4 1 1 28.18 56.361 1.89405 46.7 8.1 7.9 5.8
31 4 0 2 28.622 57.243 1.86725 319.2 55.2 54.1 5.8
32 2 1 3 28.91 57.82 1.85021 36.5 6.3 6.2 5.8
33 3 0 3 30.211 60.423 1.77758 12.1 2.1 2.0 5.8
34 2 3 2 30.572 61.144 1.75859 31.0 5.4 5.2 5.8
35 5 0 1 30.787 61.575 1.74749 7.6 1.3 1.3 5.8
36 3 3 0 30.859 61.718 1.74383 9.3 1.6 1.6 5.8
37 2 4 0 31.489 62.979 1.71241 22.9 4.0 3.8 5.9
38 4 1 2 31.832 63.664 1.69587 53.4 9.2 9.0 5.9
39 4 2 1 32.66 65.32 1.65747 8.7 1.5 1.5 5.9
40 3 1 3 32.72 65.44 1.65477 18.1 3.1 3.0 5.9
41 0 0 4 32.849 65.698 1.649 71.2 12.3 11.9 5.9
42 1 0 4 33.459 66.917 1.62235 11.7 2.0 1.9 5.9
43 5 0 2 34.275 68.551 1.58825 17.6 3.1 2.9 5.9
44 1 5 1 34.478 68.956 1.58006 48.2 8.3 8.0 5.9
45 4 0 3 34.536 69.073 1.57773 7.6 1.3 1.3 5.9
46 1 1 4 34.662 69.324 1.57272 8.1 1.4 1.3 5.9
47 4 2 2 36.054 72.109 1.51976 146.3 25.3 24.2 5.9
48 6 0 0 36.319 72.638 1.5102 104.4 18.0 17.2 6.0
49 3 4 0 36.902 73.804 1.48966 11.6 2.0 1.9 6.0
50 2 1 4 37.015 74.03 1.48575 6.3 1.1 1.0 6.0
51 4 1 3 37.473 74.945 1.47022 19.3 3.3 3.2 6.0
52 5 1 2 37.798 75.597 1.45943 14.8 2.6 2.4 6.0
53 4 3 1 37.993 75.987 1.45306 15.6 2.7 2.6 6.0
54 3 0 4 38.17 76.34 1.44735 17.8 3.1 2.9 6.0
55 5 2 1 39.139 78.278 1.41708 37.8 6.5 6.2 6.0
56 2 2 4 39.882 79.765 1.39495 126.4 21.9 20.6 6.0
57 3 1 4 40.449 80.898 1.3787 6.8 1.2 1.1 6.1
58 3 4 2 41.213 82.426 1.35759 55.5 9.6 9.0 6.1
59 1 6 1 41.403 82.807 1.35246 7.8 1.4 1.3 6.1
60 4 2 3 41.458 82.916 1.351 6.7 1.2 1.1 6.1
61 2 5 2 42.337 84.673 1.32811 20.7 3.6 3.3 6.1
62 4 4 0 43.149 86.299 1.30788 71.6 12.4 11.5 6.1
63 1 0 5 43.25 86.5 1.30544 7.9 1.4 1.3 6.1
64 7 0 1 44.763 89.525 1.27023 9.9 1.7 1.6 6.2
65 2 0 5 44.926 89.852 1.2666 13.7 2.4 2.2 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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