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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ROSCHERITE
2, f-roscherite
(Fe,Mn,Al)(5)Ca(2)Be(4)[PO(4)](6)(OH)(4).6H(2)O
Monoclinic C 2/c Z = 2
R =0.057 NR =2441
21 .2 .17
Ref.Str.:
Rastsvetaeva R.K, Chukanov N.V., Verin I.A. (2005)
* Doklady Chemistry, 403, 160–163
L: $Fe1.75 Al0.46 Mn2.55 Ca2.0 Mg0.17 Be4 P6 O34 H16$
R: Locality - Greifenstein rocks, Germany.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 15.9351 alpha = 90.0
b = 11.963 beta = 94.77
c = 6.664 gamma = 90.0
Unit cell volume (cub. angs.) = 1265.97
Molar volume ( cub.cm/mol.) = 381.27
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.2586 0.25 1.53 Ca = 1.00
2 0.0 0.0 0.0 1.52 Al = 0.46, Fe = 0.3 , Mn = 0.17
3 0.1706 0.1607 0.9968 0.96 Mn = 0.64, Fe = 0.36
4 0.1866 0.1189 0.4786 0.81 P = 1.00
5 0.0 0.2757 0.75 1.05 P = 1.00
6 0.3325 0.1758 0.3012 1.16 Be = 1.00
7 0.3574 0.4933 0.4931 1.46 O = 1.00
8 0.2801 0.1002 0.446 1.23 O = 1.00
9 0.1418 0.1833 0.3024 1.26 O = 1.00
10 0.319 0.3121 0.3268 1.27 O = 1.00
11 0.4616 0.2962 0.0755 1.53 O = 1.00
12 0.4331 0.1483 0.3351 1.55 O = 1.00
13 0.301 0.1626 0.0643 1.33 OH = 1.00
14 0.0942 0.4189 0.2243 1.71 H(2)O = 1.00
15 0.0 0.0189 0.25 2.86 H(2)O = 1.00
16 0.079 0.494 0.194 2.0 H = 1.00
17 0.135 0.411 0.315 2.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.2586 0.25
2 2 0.0 0.0 0.0
3 3 0.1706 0.1607 0.9968
4 4 0.1866 0.1189 0.4786
5 5 0.0 0.2757 0.75
6 6 0.3325 0.1758 0.3012
7 7 0.3574 0.4933 0.4931
8 8 0.2801 0.1002 0.446
9 9 0.1418 0.1833 0.3024
10 10 0.319 0.3121 0.3268
11 11 0.4616 0.2962 0.0755
12 12 0.4331 0.1483 0.3351
13 13 0.301 0.1626 0.0643
14 14 0.0942 0.4189 0.2243
15 15 0.0 0.0189 0.25
16 16 0.079 0.494 0.194
17 17 0.135 0.411 0.315
18 1 0.0 0.7414 0.75
19 3 0.8294 0.8393 0.0032
20 4 0.8134 0.8811 0.5214
21 5 0.0 0.7243 0.25
22 6 0.6675 0.8242 0.6988
23 7 0.6426 0.5067 0.5069
24 8 0.7199 0.8998 0.554
25 9 0.8582 0.8167 0.6976
26 10 0.681 0.6879 0.6732
27 11 0.5384 0.7038 0.9245
28 12 0.5669 0.8517 0.6649
29 13 0.699 0.8374 0.9357
30 14 0.9058 0.5811 0.7757
31 15 0.0 0.9811 0.75
32 16 0.921 0.506 0.806
33 17 0.865 0.589 0.685
34 2 0.0 0.0 0.5
35 3 0.1706 0.8393 0.4968
36 4 0.1866 0.8811 0.9786
37 6 0.3325 0.8242 0.8012
38 7 0.3574 0.5067 0.9931
39 8 0.2801 0.8998 0.946
40 9 0.1418 0.8167 0.8024
41 10 0.319 0.6879 0.8268
42 11 0.4616 0.7038 0.5755
43 12 0.4331 0.8517 0.8351
44 13 0.301 0.8374 0.5643
45 14 0.0942 0.5811 0.7243
46 16 0.079 0.506 0.694
47 17 0.135 0.589 0.815
48 3 0.8294 0.1607 0.5032
49 4 0.8134 0.1189 0.0214
50 6 0.6675 0.1758 0.1988
51 7 0.6426 0.4933 0.0069
52 8 0.7199 0.1002 0.054
53 9 0.8582 0.1833 0.1976
54 10 0.681 0.3121 0.1732
55 11 0.5384 0.2962 0.4245
56 12 0.5669 0.1483 0.1649
57 13 0.699 0.1626 0.4357
58 14 0.9058 0.4189 0.2757
59 16 0.921 0.494 0.306
60 17 0.865 0.411 0.185
61 1 0.5 0.2414 0.75
62 2 0.5 0.5 0.5
63 3 0.6706 0.3393 0.4968
64 4 0.6866 0.3811 0.9786
65 5 0.5 0.2243 0.25
66 6 0.8325 0.3242 0.8012
67 7 0.8574 0.0067 0.9931
68 8 0.7801 0.3998 0.946
69 9 0.6418 0.3167 0.8024
70 10 0.819 0.1879 0.8268
71 11 0.9616 0.2038 0.5755
72 12 0.9331 0.3517 0.8351
73 13 0.801 0.3374 0.5643
74 14 0.5942 0.0811 0.7243
75 15 0.5 0.4811 0.75
76 16 0.579 0.006 0.694
77 17 0.635 0.089 0.815
78 1 0.5 0.7586 0.25
79 3 0.3294 0.6607 0.5032
80 4 0.3134 0.6189 0.0214
81 5 0.5 0.7757 0.75
82 6 0.1675 0.6758 0.1988
83 7 0.1426 0.9933 0.0069
84 8 0.2199 0.6002 0.054
85 9 0.3582 0.6833 0.1976
86 10 0.181 0.8121 0.1732
87 11 0.0384 0.7962 0.4245
88 12 0.0669 0.6483 0.1649
89 13 0.199 0.6626 0.4357
90 14 0.4058 0.9189 0.2757
91 15 0.5 0.5189 0.25
92 16 0.421 0.994 0.306
93 17 0.365 0.911 0.185
94 2 0.5 0.5 0.0
95 3 0.6706 0.6607 0.9968
96 4 0.6866 0.6189 0.4786
97 6 0.8325 0.6758 0.3012
98 7 0.8574 0.9933 0.4931
99 8 0.7801 0.6002 0.446
100 9 0.6418 0.6833 0.3024
101 10 0.819 0.8121 0.3268
102 11 0.9616 0.7962 0.0755
103 12 0.9331 0.6483 0.3351
104 13 0.801 0.6626 0.0643
105 14 0.5942 0.9189 0.2243
106 16 0.579 0.994 0.194
107 17 0.635 0.911 0.315
108 3 0.3294 0.3393 0.0032
109 4 0.3134 0.3811 0.5214
110 6 0.1675 0.3242 0.6988
111 7 0.1426 0.0067 0.5069
112 8 0.2199 0.3998 0.554
113 9 0.3582 0.3167 0.6976
114 10 0.181 0.1879 0.6732
115 11 0.0384 0.2038 0.9245
116 12 0.0669 0.3517 0.6649
117 13 0.199 0.3374 0.9357
118 14 0.4058 0.0811 0.7757
119 16 0.421 0.006 0.806
120 17 0.365 0.089 0.685
X-ray density (g/cm cub.) = 3.06
MU (1/cm) = 153.657 Mass attenuation coefficient (cm**2/g) = 50.152
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 3.048 7
2.4306 9
2.4501 14
2.8675 15
2.4306 9
2.4501 14
2.3938 11
2.3938 11
2 Al ,Fe ,Mn 2.892 6
1.6813 15
1.6813 15
2.2704 7
2.2704 7
2.5735 11
2.5735 11
3 Mn ,Fe 2.892 6
2.1416 9
2.0893 13
2.054 7
2.2007 10
2.1834 11
2.2067 13
4 P 2.4 4
1.5398 8
1.5305 9
1.5332 7
1.5461 10
5 P 2.4 4
1.5324 11
1.5444 12
1.5324 11
1.5444 12
6 Be 2.208 4
1.6063 8
1.6554 10
1.6337 12
1.624 13
7 O 3.432 11
2.4877 10
3.3359 7
3.3359 7
3.3114 10
3.0411 11
2.7329 15
3.0081 9
3.234 13
2.9145 15
2.5228 8
2.5135 9
8 O 3.432 10
2.5318 9
2.7428 10
2.6685 12
2.698 13
3.2516 13
3.2222 14
2.5228 7
3.2743 9
2.5069 10
2.8565 14
9 O 3.432 11
2.5318 8
3.209 10
3.1119 13
2.9537 14
2.9941 15
3.0081 7
2.5135 7
3.2743 8
2.4985 10
2.9029 11
3.2514 13
10 O 3.432 10
2.4877 7
2.7428 8
3.209 9
2.9389 11
2.6706 12
2.5015 13
3.3114 7
2.5069 8
2.4985 9
3.1164 13
11 O 3.432 10
2.9389 10
2.5417 12
3.0129 13
3.0411 7
2.5364 11
2.4768 12
3.1927 15
2.9506 15
2.9029 9
3.3329 14
12 O 3.432 8
2.6685 8
2.6706 10
2.5417 11
2.6618 13
2.4768 11
2.4969 12
2.8015 14
3.1095 14
13 OH 3.48 11
2.698 8
3.1119 9
2.5015 10
3.0129 11
2.6618 12
3.2516 8
3.234 7
3.2514 9
3.1164 10
2.7418 13
2.8236 14
14 H(2)O 3.6 10
2.9537 9
3.0498 14
3.5855 12
3.2222 8
2.8015 12
3.5891 13
2.8565 8
3.3329 11
3.1095 12
2.8236 13
15 H(2)O 3.6 12
2.9941 9
3.3625 15
3.3625 15
2.9941 9
2.7329 7
3.1927 11
2.9145 7
2.9506 11
2.9145 7
2.9506 11
2.7329 7
3.1927 11
16 H 1.8 1
0.9479 14
17 H 1.8 1
0.8553 14
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 5.371 10.743 0.052 225.25 4 135.3 1028.6
2 2 0 0 6.468 12.937 0.063 154.63 2 19.8 7.5
3 0 2 0 8.6 17.2 0.084 86.5 2 173.1 323.6
4 1 1 -1 9.215 18.429 0.09 75.07 4 62.9 74.2
5 1 1 1 9.662 19.323 0.094 68.09 4 22.4 8.5
6 3 1 0 10.648 21.297 0.103 55.67 4 104.5 151.8
7 2 2 0 10.791 21.581 0.105 54.16 4 6.0 0.5
8 0 2 1 11.61 23.22 0.112 46.49 4 63.8 47.3
9 3 1 -1 12.722 25.445 0.123 38.37 4 8.0 0.6
10 2 2 -1 13.009 26.018 0.126 36.61 4 72.4 47.8
11 4 0 0 13.021 26.042 0.126 36.54 2 41.2 7.7
12 1 3 0 13.372 26.744 0.129 34.54 4 21.4 3.9
13 2 2 1 13.653 27.306 0.132 33.05 4 37.9 11.8
14 3 1 1 13.697 27.395 0.132 32.83 4 41.6 14.2
15 1 3 -1 15.383 30.765 0.148 25.62 4 123.8 98.0
16 0 0 2 15.627 31.255 0.151 24.77 2 169.6 88.9
17 1 3 1 15.663 31.326 0.151 24.65 4 55.5 18.9
18 4 2 0 15.689 31.378 0.151 24.56 4 37.3 8.5
19 1 1 -2 16.303 32.606 0.157 22.6 4 134.0 101.3
20 3 3 0 16.31 32.62 0.157 22.58 4 282.5 449.8
21 2 0 -2 16.452 32.904 0.158 22.16 2 259.7 186.6
22 1 1 2 16.832 33.665 0.162 21.09 4 216.4 246.5
23 5 1 0 16.941 33.882 0.163 20.8 4 183.2 174.1
24 4 2 -1 17.075 34.151 0.164 20.44 4 0.8 0.0
25 0 4 0 17.402 34.804 0.167 19.62 2 89.0 19.4
26 2 0 2 17.488 34.976 0.168 19.41 2 271.5 178.5
27 3 3 -1 17.778 35.555 0.171 18.72 4 58.3 15.9
28 0 2 2 17.945 35.89 0.172 18.34 4 118.4 64.2
29 4 2 1 18.08 36.16 0.173 18.04 4 34.9 5.5
30 5 1 -1 18.121 36.243 0.174 17.95 4 16.8 1.3
31 3 1 -2 18.353 36.705 0.176 17.46 4 127.6 71.0
32 3 3 1 18.511 37.021 0.177 17.13 4 11.9 0.6
33 2 4 0 18.638 37.276 0.179 16.88 4 308.4 400.6
34 2 2 -2 18.679 37.358 0.179 16.79 4 128.5 69.2
35 0 4 1 19.148 38.295 0.183 15.9 4 68.3 18.5
36 5 1 1 19.311 38.622 0.185 15.6 4 106.6 44.3
37 2 2 2 19.612 39.225 0.188 15.08 4 80.5 24.4
38 4 0 -2 19.664 39.328 0.188 14.99 2 16.3 0.5
39 6 0 0 19.753 39.505 0.189 14.84 2 411.5 313.6
40 3 1 2 19.758 39.517 0.189 14.83 4 56.3 11.7
41 2 4 -1 20.069 40.138 0.192 14.33 4 69.0 17.0
42 2 4 1 20.514 41.027 0.196 13.64 4 114.5 44.6
43 1 3 -2 20.577 41.154 0.196 13.55 4 39.9 5.4
44 1 3 2 21.013 42.025 0.2 12.93 4 71.6 16.5
45 5 3 0 21.103 42.206 0.201 12.81 4 35.4 4.0
46 4 0 2 21.424 42.848 0.204 12.38 2 66.6 6.9
47 4 2 -2 21.607 43.213 0.206 12.15 4 112.7 38.5
48 6 2 0 21.689 43.378 0.207 12.04 4 134.7 54.5
49 4 4 0 21.99 43.98 0.209 11.67 4 153.3 68.5
50 5 3 -1 22.093 44.187 0.21 11.55 4 9.0 0.2
51 1 5 0 22.214 44.428 0.211 11.41 4 149.8 64.0
52 3 3 -2 22.29 44.58 0.212 11.32 4 143.2 58.0
53 5 1 -2 22.371 44.741 0.213 11.23 4 16.5 0.8
54 6 2 -1 22.557 45.114 0.214 11.02 4 18.9 1.0
55 4 4 -1 23.05 46.101 0.219 10.5 4 60.8 9.7
56 5 3 1 23.112 46.224 0.219 10.43 4 67.0 11.7
57 4 2 2 23.247 46.494 0.221 10.3 4 69.6 12.5
58 3 3 2 23.5 47.0 0.223 10.05 4 5.4 0.1
59 1 5 -1 23.563 47.127 0.223 9.99 4 174.3 75.7
60 7 1 0 23.66 47.32 0.224 9.89 4 200.3 99.1
61 0 4 2 23.735 47.47 0.225 9.82 4 163.5 65.6
62 6 2 1 23.757 47.513 0.225 9.8 4 26.9 1.8
63 1 5 1 23.76 47.52 0.225 9.8 4 10.0 0.2
64 4 4 1 23.843 47.685 0.226 9.72 4 82.2 16.4
65 1 1 -3 24.216 48.432 0.229 9.39 4 214.3 107.6
66 3 5 0 24.221 48.442 0.229 9.38 4 42.8 4.3
67 2 4 -2 24.324 48.647 0.23 9.29 4 92.4 19.8
68 5 1 2 24.357 48.714 0.231 9.26 4 82.6 15.8
69 7 1 -1 24.378 48.755 0.231 9.25 4 15.7 0.6
70 6 0 -2 24.475 48.95 0.232 9.16 2 157.6 28.4
71 1 1 3 24.791 49.582 0.234 8.9 4 51.5 5.9
72 2 4 2 25.085 50.171 0.237 8.66 4 100.0 21.6
73 3 5 -1 25.303 50.605 0.239 8.49 4 12.3 0.3
74 0 2 3 25.522 51.043 0.241 8.33 4 62.3 8.1
75 3 1 -3 25.553 51.106 0.241 8.31 4 47.0 4.6
76 7 1 1 25.697 51.395 0.242 8.2 4 168.0 57.8
77 5 3 -2 25.811 51.622 0.243 8.12 4 62.3 7.9
78 3 5 1 25.859 51.719 0.244 8.08 4 53.7 5.8
79 2 2 -3 25.897 51.794 0.244 8.06 4 151.4 46.1
80 6 2 -2 26.133 52.266 0.246 7.89 4 122.0 29.3
81 0 6 0 26.655 53.309 0.251 7.54 2 211.2 42.0
82 6 0 2 26.702 53.405 0.251 7.51 2 148.9 20.8
83 4 4 -2 26.757 53.513 0.252 7.48 4 130.9 32.0
84 8 0 0 26.783 53.566 0.252 7.46 2 83.2 6.4
85 6 4 0 26.826 53.653 0.252 7.43 4 55.4 5.7
86 7 3 0 26.976 53.953 0.254 7.34 4 1.1 0.0
87 2 2 3 26.985 53.97 0.254 7.34 4 6.5 0.1
88 3 1 3 27.188 54.376 0.255 7.21 4 27.5 1.4
89 1 3 -3 27.483 54.966 0.258 7.04 4 85.1 12.7
90 1 5 -2 27.483 54.967 0.258 7.04 4 115.2 23.3
91 2 6 0 27.551 55.102 0.259 7.0 4 89.9 14.1
92 6 4 -1 27.571 55.143 0.259 6.99 4 38.2 2.6
93 5 3 2 27.612 55.224 0.259 6.96 4 109.5 20.8
94 7 3 -1 27.631 55.261 0.259 6.95 4 27.3 1.3
95 7 1 -2 27.691 55.382 0.26 6.92 4 75.5 9.8
96 1 5 2 27.835 55.67 0.261 6.84 4 22.2 0.8
97 5 5 0 27.908 55.816 0.262 6.8 4 1.3 0.0
98 0 6 1 27.93 55.86 0.262 6.78 4 28.7 1.4
99 1 3 3 28.01 56.019 0.263 6.74 4 66.5 7.4
100 4 2 -3 28.059 56.117 0.263 6.71 4 94.3 14.9
101 4 4 2 28.17 56.34 0.264 6.65 4 8.9 0.1
102 6 2 2 28.267 56.535 0.265 6.6 4 98.4 15.9
103 8 2 0 28.345 56.69 0.265 6.56 4 77.0 9.7
104 5 1 -3 28.607 57.214 0.268 6.43 4 73.2 8.6
105 6 4 1 28.616 57.231 0.268 6.42 4 18.1 0.5
106 2 6 -1 28.628 57.257 0.268 6.41 4 15.9 0.4
107 3 3 -3 28.711 57.423 0.269 6.37 4 3.9 0.0
108 5 5 -1 28.72 57.44 0.269 6.37 4 74.5 8.8
109 7 3 1 28.845 57.69 0.27 6.31 4 62.2 6.1
110 3 5 -2 28.883 57.766 0.27 6.29 4 38.3 2.3
111 8 2 -1 28.893 57.786 0.27 6.28 4 79.1 9.8
112 2 6 1 28.971 57.942 0.271 6.24 4 20.4 0.6
113 5 5 1 29.57 59.14 0.276 5.96 4 115.1 19.7
114 3 5 2 29.897 59.795 0.279 5.82 4 138.1 27.7
115 7 1 2 30.085 60.169 0.28 5.74 4 69.8 7.0
116 4 2 3 30.102 60.203 0.28 5.73 4 74.9 8.0
117 4 6 0 30.133 60.266 0.281 5.72 4 102.9 15.1
118 0 4 3 30.179 60.359 0.281 5.7 4 77.7 8.6
119 3 3 3 30.231 60.461 0.281 5.68 4 47.8 3.2
120 8 2 1 30.241 60.482 0.282 5.67 4 70.5 7.0
121 8 0 -2 30.358 60.716 0.283 5.62 2 227.7 36.4
122 2 4 -3 30.516 61.032 0.284 5.56 4 134.5 25.1
123 7 3 -2 30.701 61.403 0.285 5.48 4 20.2 0.6
124 6 4 -2 30.728 61.456 0.286 5.47 4 166.7 37.9
125 9 1 0 30.825 61.651 0.286 5.43 4 82.3 9.2
126 4 6 -1 30.99 61.98 0.288 5.37 4 3.1 0.0
127 5 1 3 31.119 62.239 0.289 5.32 4 117.2 18.2
128 9 1 -1 31.265 62.531 0.29 5.27 4 36.8 1.8
129 2 4 3 31.498 62.997 0.292 5.18 4 70.6 6.5
130 0 6 2 31.552 63.105 0.293 5.16 4 200.0 51.5
131 5 3 -3 31.562 63.125 0.293 5.16 4 13.7 0.2
132 4 6 1 31.641 63.283 0.293 5.13 4 6.4 0.1
133 1 7 0 31.763 63.526 0.294 5.09 4 119.2 18.0
134 6 2 -3 31.765 63.53 0.294 5.09 4 7.2 0.1
135 8 2 -2 31.807 63.614 0.295 5.07 4 158.3 31.7
136 5 5 -2 31.886 63.771 0.295 5.05 4 60.0 4.5
137 2 6 -2 32.041 64.083 0.297 4.99 4 44.4 2.5
138 4 4 -3 32.478 64.955 0.3 4.85 4 144.6 25.3
139 0 0 4 32.599 65.198 0.301 4.81 2 328.1 64.6
140 6 4 2 32.669 65.338 0.302 4.79 4 132.0 20.8
141 2 6 2 32.681 65.362 0.302 4.78 4 54.1 3.5
142 9 1 1 32.714 65.427 0.302 4.77 4 76.7 7.0
143 8 4 0 32.74 65.48 0.302 4.76 4 272.3 88.2
144 2 0 -4 32.763 65.525 0.303 4.76 2 77.1 3.5
145 1 1 -4 32.833 65.666 0.303 4.74 4 80.3 7.6
146 1 7 -1 32.834 65.667 0.303 4.74 4 180.2 38.4
147 7 5 0 32.911 65.823 0.304 4.71 4 60.7 4.3
148 8 0 2 32.948 65.896 0.304 4.7 2 122.5 8.8
149 7 3 2 32.961 65.921 0.304 4.7 4 5.9 0.0
150 1 7 1 32.992 65.984 0.304 4.69 4 101.3 12.0
151 7 1 -3 33.075 66.15 0.305 4.66 4 98.7 11.3
152 8 4 -1 33.245 66.49 0.306 4.61 4 79.0 7.2
153 1 5 -3 33.362 66.724 0.307 4.58 4 88.0 8.8
154 3 7 0 33.366 66.732 0.307 4.58 4 50.7 2.9
155 1 1 4 33.465 66.93 0.308 4.55 4 109.0 13.5
156 5 5 2 33.477 66.953 0.308 4.54 4 73.0 6.0
157 7 5 -1 33.493 66.987 0.308 4.54 4 50.9 2.9
158 9 3 0 33.666 67.331 0.31 4.49 4 210.9 49.8
159 3 1 -4 33.787 67.575 0.311 4.46 4 17.7 0.3
160 1 5 3 33.832 67.665 0.311 4.44 4 147.6 24.2
161 5 3 3 33.946 67.892 0.312 4.41 4 50.7 2.8
162 9 1 -2 33.984 67.967 0.312 4.4 4 61.0 4.1
163 0 2 4 33.995 67.991 0.313 4.4 4 11.5 0.1
164 2 0 4 34.021 68.043 0.313 4.39 2 83.1 3.8
165 9 3 -1 34.086 68.172 0.313 4.38 4 32.7 1.2
166 4 6 -2 34.111 68.221 0.313 4.37 4 35.1 1.3
167 2 2 -4 34.156 68.311 0.314 4.36 4 34.1 1.3
168 6 6 0 34.171 68.342 0.314 4.35 4 173.7 32.8
169 3 7 -1 34.256 68.511 0.315 4.33 4 62.5 4.2
170 10 0 0 34.282 68.564 0.315 4.32 2 112.9 6.9
171 8 2 2 34.337 68.674 0.315 4.31 4 138.3 20.6
172 4 4 3 34.365 68.73 0.316 4.3 4 115.3 14.3
173 3 5 -3 34.464 68.928 0.316 4.28 4 0.5 0.0
174 8 4 1 34.495 68.99 0.317 4.27 4 130.6 18.2
175 4 0 -4 34.501 69.002 0.317 4.27 2 39.9 0.8
176 7 5 1 34.585 69.169 0.317 4.25 4 94.9 9.6
177 6 2 3 34.607 69.214 0.317 4.24 4 65.2 4.5
178 3 7 1 34.72 69.44 0.318 4.21 4 54.8 3.2
179 6 6 -1 34.82 69.64 0.319 4.19 4 22.7 0.5
180 4 6 2 35.346 70.692 0.323 4.06 4 7.3 0.1
181 2 2 4 35.39 70.78 0.324 4.05 4 16.2 0.3
182 9 3 1 35.475 70.949 0.324 4.03 4 14.9 0.2
183 1 3 -4 35.59 71.18 0.325 4.01 4 14.3 0.2
184 3 1 4 35.641 71.282 0.326 4.0 4 116.7 13.6
185 10 2 0 35.646 71.292 0.326 4.0 4 9.4 0.1
186 6 6 1 35.74 71.48 0.327 3.98 4 75.0 5.6
187 7 3 -3 35.823 71.645 0.327 3.96 4 64.2 4.1
188 3 5 3 35.846 71.692 0.327 3.95 4 67.5 4.5
189 4 2 -4 35.862 71.723 0.327 3.95 4 40.3 1.6
190 6 4 -3 35.923 71.847 0.328 3.94 4 8.2 0.1
191 8 4 -2 35.963 71.926 0.328 3.93 4 94.3 8.7
192 10 2 -1 35.98 71.959 0.328 3.92 4 2.4 0.0
193 1 7 -2 36.099 72.199 0.329 3.9 4 36.6 1.3
194 1 3 4 36.199 72.397 0.33 3.88 4 9.8 0.1
195 5 1 -4 36.267 72.534 0.331 3.86 4 106.0 10.8
196 7 5 -2 36.278 72.557 0.331 3.86 4 94.7 8.6
197 7 1 3 36.32 72.641 0.331 3.85 4 110.2 11.7
198 1 7 2 36.403 72.805 0.332 3.84 4 35.8 1.2
199 5 7 0 36.466 72.932 0.332 3.82 4 116.9 13.0
200 3 3 -4 36.51 73.021 0.333 3.81 4 157.9 23.7
201 9 3 -2 36.7 73.4 0.334 3.78 4 183.9 31.9
202 0 8 0 36.738 73.475 0.334 3.77 2 60.1 1.7
203 9 1 2 36.742 73.483 0.334 3.77 4 65.7 4.1
204 8 2 -3 36.774 73.549 0.335 3.76 4 113.9 12.2
205 4 0 4 36.942 73.884 0.336 3.73 2 10.5 0.1
206 5 5 -3 37.074 74.148 0.337 3.71 4 74.4 5.1
207 0 6 3 37.14 74.279 0.337 3.69 4 88.1 7.1
208 10 0 -2 37.144 74.288 0.338 3.69 2 75.8 2.6
209 5 7 -1 37.173 74.345 0.338 3.69 4 0.5 0.0
210 3 7 -2 37.315 74.63 0.339 3.66 4 145.1 19.2
211 2 6 -3 37.444 74.888 0.34 3.64 4 55.4 2.8
212 10 2 1 37.488 74.976 0.34 3.63 4 49.2 2.2
213 2 8 0 37.493 74.986 0.34 3.63 4 62.6 3.6
214 6 6 -2 37.637 75.273 0.341 3.61 4 158.3 22.5
215 6 0 -4 37.714 75.427 0.342 3.59 2 167.6 12.6
216 0 8 1 37.816 75.632 0.343 3.57 4 49.9 2.2
217 5 7 1 37.921 75.841 0.344 3.56 4 78.4 5.5
218 0 4 4 38.039 76.079 0.344 3.54 4 3.5 0.0
219 2 4 -4 38.193 76.385 0.346 3.51 4 214.7 40.4
220 3 7 2 38.211 76.422 0.346 3.51 4 131.2 15.1
221 4 2 4 38.267 76.535 0.346 3.5 4 0.2 0.0
222 3 3 4 38.308 76.617 0.347 3.49 4 188.7 31.0
223 2 6 3 38.339 76.678 0.347 3.49 4 38.3 1.3
224 8 4 2 38.366 76.732 0.347 3.48 4 69.9 4.3
225 7 5 2 38.378 76.756 0.347 3.48 4 85.7 6.4
226 2 8 -1 38.416 76.832 0.347 3.48 4 53.9 2.5
227 10 2 -2 38.467 76.934 0.348 3.47 4 100.5 8.8
228 11 1 0 38.615 77.23 0.349 3.45 4 82.7 5.9
229 6 4 3 38.625 77.249 0.349 3.45 4 2.9 0.0
230 2 8 1 38.712 77.425 0.35 3.43 4 93.0 7.4
231 9 1 -3 38.75 77.5 0.35 3.43 4 29.8 0.8
232 11 1 -1 38.865 77.731 0.351 3.41 4 28.1 0.7
233 5 3 -4 38.919 77.837 0.351 3.4 4 8.5 0.1
234 7 3 3 38.971 77.941 0.352 3.39 4 4.5 0.0
235 6 2 -4 39.03 78.06 0.352 3.39 4 0.4 0.0
236 9 5 0 39.041 78.082 0.352 3.38 4 3.5 0.0
237 4 6 -3 39.24 78.48 0.354 3.36 4 8.4 0.1
238 5 1 4 39.255 78.51 0.354 3.35 4 105.5 9.3
239 5 5 3 39.306 78.612 0.354 3.35 4 67.1 3.8
240 2 4 4 39.377 78.754 0.355 3.34 4 126.3 13.3
241 9 3 2 39.382 78.764 0.355 3.34 4 101.9 8.6
242 6 6 2 39.417 78.834 0.355 3.33 4 156.7 20.4
243 9 5 -1 39.438 78.876 0.355 3.33 4 2.3 0.0
244 8 6 0 39.483 78.966 0.355 3.32 4 96.2 7.7
245 10 4 0 39.624 79.247 0.356 3.3 4 36.0 1.1
246 4 8 0 39.73 79.461 0.357 3.29 4 98.5 8.0
247 4 4 -4 39.831 79.663 0.358 3.28 4 80.9 5.3
248 10 4 -1 39.945 79.891 0.359 3.26 4 82.7 5.6
249 8 6 -1 39.952 79.904 0.359 3.26 4 54.6 2.4
250 5 7 -2 40.001 80.002 0.359 3.25 4 67.5 3.7
251 10 0 2 40.11 80.22 0.36 3.24 2 3.1 0.0
252 7 1 -4 40.163 80.326 0.361 3.23 4 41.4 1.4
253 8 2 3 40.336 80.673 0.362 3.21 4 21.7 0.4
254 11 1 1 40.484 80.968 0.363 3.2 4 48.2 1.9
255 4 8 -1 40.492 80.984 0.363 3.2 4 47.0 1.8
256 8 4 -3 40.715 81.429 0.365 3.17 4 116.2 10.7
257 9 5 1 40.759 81.517 0.365 3.16 4 3.3 0.0
258 1 5 -4 40.869 81.737 0.366 3.15 4 75.4 4.5
259 7 7 0 40.941 81.882 0.366 3.14 4 126.6 12.6
260 0 8 2 40.996 81.993 0.367 3.14 4 76.4 4.6
261 4 6 3 41.001 82.002 0.367 3.14 4 57.0 2.5
262 4 8 1 41.076 82.153 0.367 3.13 4 95.0 7.1
263 7 5 -3 41.091 82.183 0.367 3.13 4 59.6 2.8
264 8 6 1 41.123 82.246 0.368 3.12 4 67.9 3.6
265 11 3 0 41.219 82.439 0.368 3.11 4 46.0 1.6
266 11 1 -2 41.224 82.448 0.368 3.11 4 123.7 11.9
267 6 0 4 41.251 82.502 0.369 3.11 2 318.6 39.4
268 9 3 -3 41.352 82.704 0.369 3.1 4 72.7 4.1
269 1 7 -3 41.357 82.714 0.369 3.1 4 163.4 20.7
270 10 2 2 41.406 82.811 0.37 3.1 4 24.7 0.5
271 10 4 1 41.408 82.816 0.37 3.1 4 82.8 5.3
272 2 8 -2 41.438 82.876 0.37 3.09 4 62.1 3.0
273 1 5 4 41.452 82.904 0.37 3.09 4 17.4 0.2
274 5 7 2 41.463 82.926 0.37 3.09 4 50.2 1.9
275 11 3 -1 41.466 82.931 0.37 3.09 4 66.2 3.4
276 7 7 -1 41.479 82.958 0.37 3.09 4 99.5 7.6
277 3 5 -4 41.752 83.504 0.372 3.06 4 47.1 1.7
278 1 7 3 41.794 83.588 0.373 3.06 4 151.6 17.5
279 5 3 4 41.849 83.699 0.373 3.05 4 21.0 0.3
280 9 5 -2 41.935 83.869 0.374 3.04 4 19.0 0.3
281 2 8 2 42.02 84.04 0.374 3.04 4 60.4 2.8
282 4 4 4 42.168 84.336 0.375 3.02 4 126.2 12.0
283 8 0 -4 42.299 84.599 0.376 3.01 2 10.7 0.0
284 10 4 -2 42.363 84.726 0.377 3.01 4 93.3 6.5
285 3 7 -3 42.384 84.767 0.377 3.0 4 56.4 2.4
286 1 1 -5 42.475 84.95 0.377 3.0 4 15.6 0.2
287 1 9 0 42.475 84.951 0.377 3.0 4 1.0 0.0
288 6 6 -3 42.477 84.955 0.377 3.0 4 75.5 4.3
289 7 7 1 42.497 84.993 0.378 2.99 4 123.1 11.3
290 8 6 -2 42.515 85.03 0.378 2.99 4 51.6 2.0
291 12 0 0 42.526 85.051 0.378 2.99 2 175.6 11.5
292 6 2 4 42.54 85.08 0.378 2.99 4 103.8 8.1
293 9 1 3 42.701 85.402 0.379 2.98 4 16.6 0.2
294 7 3 -4 42.746 85.492 0.379 2.97 4 89.6 6.0
295 6 4 -4 42.915 85.83 0.381 2.96 4 23.5 0.4
296 10 2 -3 42.996 85.991 0.381 2.95 4 86.5 5.5
297 11 3 1 43.064 86.127 0.382 2.95 4 2.0 0.0
298 1 1 5 43.2 86.4 0.383 2.94 4 15.0 0.2
299 3 1 -5 43.208 86.416 0.383 2.94 4 0.5 0.0
300 4 8 -2 43.339 86.677 0.384 2.93 4 13.4 0.1
301 6 8 0 43.395 86.79 0.384 2.92 4 58.6 2.5
302 1 9 -1 43.445 86.89 0.384 2.92 4 10.7 0.1
303 3 5 4 43.493 86.986 0.385 2.92 4 29.4 0.6
304 8 2 -4 43.584 87.168 0.385 2.91 4 21.5 0.3
305 1 9 1 43.59 87.18 0.385 2.91 4 31.6 0.7
306 0 2 5 43.618 87.236 0.386 2.91 4 41.8 1.3
307 2 2 -5 43.622 87.245 0.386 2.91 4 93.3 6.3
308 3 7 3 43.688 87.376 0.386 2.9 4 5.9 0.0
309 11 3 -2 43.797 87.594 0.387 2.9 4 138.0 13.8
310 12 2 0 43.809 87.619 0.387 2.9 4 45.1 1.5
311 3 9 0 43.933 87.865 0.388 2.89 4 32.6 0.8
312 12 2 -1 43.981 87.963 0.388 2.89 4 55.2 2.2
313 6 8 -1 44.001 88.002 0.388 2.88 4 10.4 0.1
314 5 5 -4 44.089 88.178 0.389 2.88 4 60.8 2.7
315 7 7 -2 44.1 88.2 0.389 2.88 4 23.6 0.4
316 7 5 3 44.14 88.279 0.389 2.88 4 89.2 5.7
317 8 4 3 44.201 88.401 0.39 2.87 4 79.2 4.5
318 7 1 4 44.234 88.469 0.39 2.87 4 91.7 6.0
319 11 1 2 44.416 88.832 0.391 2.86 4 95.8 6.6
320 4 8 2 44.496 88.992 0.392 2.85 4 81.8 4.8
321 0 6 4 44.514 89.027 0.392 2.85 4 65.0 3.0
322 9 5 2 44.543 89.086 0.392 2.85 4 93.6 6.2
323 2 6 -4 44.662 89.325 0.393 2.85 4 81.3 4.7
324 3 9 -1 44.755 89.511 0.394 2.84 4 56.6 2.3
325 8 6 2 44.831 89.663 0.394 2.84 4 12.8 0.1
326 5 7 -3 44.862 89.724 0.394 2.84 4 75.4 4.0
327 6 8 1 44.869 89.738 0.394 2.84 4 30.2 0.6
328 12 0 -2 44.951 89.902 0.395 2.83 2 26.6 0.2
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 5.371 10.743 9.55505 1028.6 100.0 100.0 5.6
2 0 2 0 8.6 17.2 5.9815 323.6 31.5 31.3 5.6
3 1 1 -1 9.215 18.429 5.58574 74.2 7.2 7.2 5.6
4 3 1 0 10.648 21.297 4.84062 151.8 14.8 14.7 5.6
5 0 2 1 11.61 23.22 4.44446 47.3 4.6 4.6 5.6
6 2 2 -1 13.009 26.018 3.97361 55.6 5.4 5.3 5.6
7 2 2 1 13.653 27.306 3.78937 11.8 1.1 1.1 5.6
8 3 1 1 13.697 27.395 3.77739 14.2 1.4 1.4 5.6
9 1 3 -1 15.383 30.765 3.37195 98.0 9.5 9.4 5.6
10 0 0 2 15.627 31.255 3.32046 88.9 8.6 8.5 5.6
11 1 3 1 15.663 31.326 3.31306 27.4 2.7 2.6 5.6
12 3 3 0 16.31 32.62 3.18502 551.1 53.6 52.8 5.6
13 2 0 -2 16.452 32.904 3.15828 186.6 18.1 17.9 5.6
14 1 1 2 16.832 33.665 3.08892 246.5 24.0 23.6 5.7
15 5 1 0 16.941 33.882 3.06965 174.1 16.9 16.7 5.7
16 0 4 0 17.402 34.804 2.99075 19.4 1.9 1.9 5.7
17 2 0 2 17.488 34.976 2.97654 178.5 17.4 17.1 5.7
18 3 3 -1 17.778 35.555 2.92953 15.9 1.5 1.5 5.7
19 0 2 2 17.945 35.89 2.90314 64.2 6.2 6.1 5.7
20 3 1 -2 18.353 36.705 2.84079 71.0 6.9 6.8 5.7
21 2 4 0 18.638 37.276 2.79879 400.6 38.9 38.2 5.7
22 2 2 -2 18.679 37.358 2.79287 69.2 6.7 6.6 5.7
23 0 4 1 19.148 38.295 2.72697 18.5 1.8 1.8 5.7
24 5 1 1 19.311 38.622 2.70481 44.3 4.3 4.2 5.7
25 2 2 2 19.612 39.225 2.66482 24.4 2.4 2.3 5.7
26 6 0 0 19.753 39.505 2.64665 325.3 31.6 30.9 5.7
27 2 4 -1 20.069 40.138 2.60659 17.0 1.7 1.6 5.7
28 2 4 1 20.514 41.027 2.55246 44.6 4.3 4.2 5.7
29 1 3 2 21.013 42.025 2.4945 16.5 1.6 1.6 5.7
30 4 2 -2 21.607 43.213 2.42906 38.5 3.7 3.6 5.7
31 6 2 0 21.689 43.378 2.42031 54.5 5.3 5.2 5.7
32 4 4 0 21.99 43.98 2.38876 68.5 6.7 6.5 5.7
33 1 5 0 22.214 44.428 2.3659 64.0 6.2 6.1 5.7
34 3 3 -2 22.29 44.58 2.35824 58.0 5.6 5.5 5.7
35 5 3 1 23.112 46.224 2.2787 11.7 1.1 1.1 5.7
36 4 2 2 23.247 46.494 2.26621 12.5 1.2 1.2 5.7
37 1 5 -1 23.563 47.127 2.23747 75.7 7.4 7.1 5.7
38 7 1 0 23.66 47.32 2.22884 99.1 9.6 9.3 5.7
39 0 4 2 23.735 47.47 2.22223 67.6 6.6 6.4 5.7
40 4 4 1 23.843 47.685 2.21278 16.4 1.6 1.5 5.7
41 1 1 -3 24.216 48.432 2.18065 111.9 10.9 10.5 5.7
42 2 4 -2 24.324 48.647 2.17159 19.8 1.9 1.9 5.7
43 5 1 2 24.357 48.714 2.16881 16.3 1.6 1.5 5.7
44 6 0 -2 24.475 48.95 2.15899 28.4 2.8 2.7 5.7
45 2 4 2 25.085 50.171 2.10974 21.6 2.1 2.0 5.7
46 7 1 1 25.697 51.395 2.06278 57.8 5.6 5.4 5.8
47 2 2 -3 25.897 51.794 2.04798 46.1 4.5 4.3 5.8
48 6 2 -2 26.133 52.266 2.03076 29.3 2.8 2.7 5.8
49 0 6 0 26.655 53.309 1.99383 42.0 4.1 3.9 5.8
50 6 0 2 26.702 53.405 1.99053 20.8 2.0 1.9 5.8
51 4 4 -2 26.757 53.513 1.98681 38.4 3.7 3.6 5.8
52 1 5 -2 27.483 54.967 1.9382 36.0 3.5 3.4 5.8
53 2 6 0 27.551 55.102 1.93379 16.7 1.6 1.6 5.8
54 5 3 2 27.612 55.224 1.92988 22.1 2.2 2.1 5.8
55 4 2 -3 28.059 56.117 1.90158 14.9 1.4 1.4 5.8
56 6 2 2 28.267 56.535 1.8887 15.9 1.5 1.5 5.8
57 8 2 -1 28.893 57.786 1.85121 12.1 1.2 1.1 5.8
58 5 5 1 29.57 59.14 1.81254 19.7 1.9 1.8 5.8
59 3 5 2 29.897 59.795 1.7945 27.7 2.7 2.6 5.8
60 4 2 3 30.102 60.203 1.78345 15.0 1.5 1.4 5.8
61 4 6 0 30.133 60.266 1.78175 15.1 1.5 1.4 5.8
62 8 0 -2 30.358 60.716 1.76981 36.4 3.5 3.4 5.8
63 2 4 -3 30.516 61.032 1.76152 25.1 2.4 2.3 5.8
64 6 4 -2 30.728 61.456 1.75053 37.9 3.7 3.5 5.8
65 5 1 3 31.119 62.239 1.7307 18.2 1.8 1.7 5.8
66 0 6 2 31.552 63.105 1.70934 51.8 5.0 4.8 5.9
67 1 7 0 31.763 63.526 1.69919 18.1 1.8 1.7 5.9
68 8 2 -2 31.807 63.614 1.69708 31.7 3.1 2.9 5.9
69 4 4 -3 32.478 64.955 1.66575 25.3 2.5 2.3 5.9
70 0 0 4 32.599 65.198 1.66023 64.6 6.3 5.9 5.9
71 6 4 2 32.669 65.338 1.65707 24.3 2.4 2.2 5.9
72 8 4 0 32.74 65.48 1.65386 98.7 9.6 9.1 5.9
73 1 7 -1 32.834 65.667 1.64969 46.0 4.5 4.2 5.9
74 1 7 1 32.992 65.984 1.64265 12.0 1.2 1.1 5.9
75 7 1 -3 33.075 66.15 1.639 11.3 1.1 1.0 5.9
76 1 5 -3 33.362 66.724 1.62651 11.8 1.1 1.1 5.9
77 1 1 4 33.465 66.93 1.62209 22.5 2.2 2.1 5.9
78 9 3 0 33.666 67.331 1.61354 49.8 4.8 4.6 5.9
79 1 5 3 33.832 67.665 1.60653 24.2 2.3 2.2 5.9
80 6 6 0 34.171 68.342 1.59251 34.0 3.3 3.1 5.9
81 10 0 0 34.282 68.564 1.58799 11.1 1.1 1.0 5.9
82 8 2 2 34.337 68.674 1.58575 34.9 3.4 3.2 5.9
83 8 4 1 34.495 68.99 1.57939 19.0 1.9 1.7 5.9
84 7 5 1 34.585 69.169 1.5758 14.1 1.4 1.3 5.9
85 3 1 4 35.641 71.282 1.53502 13.7 1.3 1.2 5.9
86 5 1 -4 36.267 72.534 1.51206 19.5 1.9 1.8 5.9
87 7 1 3 36.32 72.641 1.51015 11.7 1.1 1.1 6.0
88 5 7 0 36.466 72.932 1.50495 13.0 1.3 1.2 6.0
89 3 3 -4 36.51 73.021 1.50338 23.7 2.3 2.2 6.0
90 9 3 -2 36.7 73.4 1.4967 31.9 3.1 2.9 6.0
91 8 2 -3 36.774 73.549 1.49409 12.2 1.2 1.1 6.0
92 3 7 -2 37.315 74.63 1.47552 19.2 1.9 1.7 6.0
93 6 6 -2 37.637 75.273 1.46477 22.5 2.2 2.0 6.0
94 6 0 -4 37.714 75.427 1.46222 12.6 1.2 1.1 6.0
95 2 4 -4 38.193 76.385 1.44663 55.5 5.4 5.0 6.0
96 3 3 4 38.308 76.617 1.44293 31.0 3.0 2.8 6.0
97 7 5 2 38.378 76.756 1.44071 11.9 1.2 1.1 6.0
98 2 4 4 39.377 78.754 1.40988 21.9 2.1 2.0 6.0
99 6 6 2 39.417 78.834 1.40868 20.4 2.0 1.8 6.0
100 8 4 -3 40.715 81.429 1.37125 10.7 1.0 1.0 6.1
101 7 7 0 40.941 81.882 1.36501 12.6 1.2 1.1 6.1
102 6 0 4 41.251 82.502 1.35656 52.9 5.1 4.7 6.1
103 1 7 -3 41.357 82.714 1.35371 24.8 2.4 2.2 6.1
104 7 7 -1 41.479 82.958 1.35045 13.0 1.3 1.2 6.1
105 1 7 3 41.794 83.588 1.34212 17.5 1.7 1.6 6.1
106 4 4 4 42.168 84.336 1.33241 12.0 1.2 1.1 6.1
107 7 7 1 42.497 84.993 1.32405 15.6 1.5 1.4 6.1
108 6 2 4 42.54 85.08 1.32296 21.5 2.1 1.9 6.1
109 11 3 -2 43.797 87.594 1.29237 15.2 1.5 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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