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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HOPEITE
5, t-hopeite, analogue
NiZn(2)[PO(4)](2).4H(2)O
Orthorhombic P nma Z = 4
R =0.0316 NR =4584
24 .12 .14
Ref.Str.:
Wu Wen-Yuan et al. (2005)
* Acta Cryst., E61, i108-i110
L: $H8 Ni O12 P2 Zn2$
R: N.A.D..
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.562 alpha = 90.0
b = 18.224 beta = 90.0
c = 5.013 gamma = 90.0
Unit cell volume (cub. angs.) = 964.91
Molar volume ( cub.cm/mol.) = 145.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.763 0.75 0.4239 0.0 Ni = 1.00
2 0.1425 0.5008 0.2075 0.0 Zn = 1.00
3 0.8971 0.5947 0.2751 0.0 P = 1.00
4 0.86 0.6731 0.2154 0.0 O = 1.00
5 0.0258 0.5789 0.1426 0.0 O = 1.00
6 0.0996 0.4198 0.4278 0.0 O = 1.00
7 0.1973 0.4599 0.8583 0.0 O = 1.00
8 0.8956 0.75 0.7392 0.0 H(2)O = 1.00
9 0.8739 0.7795 0.8539 0.0 H = 1.00
10 0.6159 0.75 0.1516 0.0 H(2)O = 1.00
11 0.5714 0.7871 0.1097 0.0 H = 1.00
12 0.6643 0.6699 0.6645 0.0 H(2)O = 1.00
13 0.652 0.6263 0.5604 0.0 H = 1.00
14 0.7135 0.6583 0.82 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.763 0.75 0.4239
2 2 0.1425 0.5008 0.2075
3 3 0.8971 0.5947 0.2751
4 4 0.86 0.6731 0.2154
5 5 0.0258 0.5789 0.1426
6 6 0.0996 0.4198 0.4278
7 7 0.1973 0.4599 0.8583
8 8 0.8956 0.75 0.7392
9 9 0.8739 0.7795 0.8539
10 10 0.6159 0.75 0.1516
11 11 0.5714 0.7871 0.1097
12 12 0.6643 0.6699 0.6645
13 13 0.652 0.6263 0.5604
14 14 0.7135 0.6583 0.82
15 1 0.737 0.25 0.9239
16 2 0.3575 0.4992 0.7075
17 3 0.6029 0.4053 0.7751
18 4 0.64 0.3269 0.7154
19 5 0.4742 0.4211 0.6426
20 6 0.4004 0.5802 0.9278
21 7 0.3027 0.5401 0.3583
22 8 0.6044 0.25 0.2392
23 9 0.6261 0.2205 0.3539
24 10 0.8841 0.25 0.6516
25 11 0.9286 0.2129 0.6097
26 12 0.8357 0.3301 0.1645
27 13 0.848 0.3737 0.0604
28 14 0.7865 0.3417 0.32
29 2 0.3575 0.0008 0.7075
30 3 0.6029 0.0947 0.7751
31 4 0.64 0.1731 0.7154
32 5 0.4742 0.0789 0.6426
33 6 0.4004 0.9198 0.9278
34 7 0.3027 0.9599 0.3583
35 9 0.6261 0.2795 0.3539
36 11 0.9286 0.2871 0.6097
37 12 0.8357 0.1699 0.1645
38 13 0.848 0.1263 0.0604
39 14 0.7865 0.1583 0.32
40 2 0.1425 0.9992 0.2075
41 3 0.8971 0.9053 0.2751
42 4 0.86 0.8269 0.2154
43 5 0.0258 0.9211 0.1426
44 6 0.0996 0.0802 0.4278
45 7 0.1973 0.0401 0.8583
46 9 0.8739 0.7205 0.8539
47 11 0.5714 0.7129 0.1097
48 12 0.6643 0.8301 0.6645
49 13 0.652 0.8737 0.5604
50 14 0.7135 0.8417 0.82
51 1 0.263 0.75 0.0761
52 2 0.6425 0.5008 0.2925
53 3 0.3971 0.5947 0.2249
54 4 0.36 0.6731 0.2846
55 5 0.5258 0.5789 0.3574
56 6 0.5996 0.4198 0.0722
57 7 0.6973 0.4599 0.6417
58 8 0.3956 0.75 0.7608
59 9 0.3739 0.7795 0.6461
60 10 0.1159 0.75 0.3484
61 11 0.0714 0.7871 0.3903
62 12 0.1643 0.6699 0.8355
63 13 0.152 0.6263 0.9396
64 14 0.2135 0.6583 0.68
65 1 0.237 0.25 0.5761
66 2 0.8575 0.4992 0.7925
67 3 0.1029 0.4053 0.7249
68 4 0.14 0.3269 0.7846
69 5 0.9742 0.4211 0.8574
70 6 0.9004 0.5802 0.5722
71 7 0.8027 0.5401 0.1417
72 8 0.1044 0.25 0.2608
73 9 0.1261 0.2205 0.1461
74 10 0.3841 0.25 0.8484
75 11 0.4286 0.2129 0.8903
76 12 0.3357 0.3301 0.3355
77 13 0.348 0.3737 0.4396
78 14 0.2865 0.3417 0.18
79 2 0.8575 0.0008 0.7925
80 3 0.1029 0.0947 0.7249
81 4 0.14 0.1731 0.7846
82 5 0.9742 0.0789 0.8574
83 6 0.9004 0.9198 0.5722
84 7 0.8027 0.9599 0.1417
85 9 0.1261 0.2795 0.1461
86 11 0.4286 0.2871 0.8903
87 12 0.3357 0.1699 0.3355
88 13 0.348 0.1263 0.4396
89 14 0.2865 0.1583 0.18
90 2 0.6425 0.9992 0.2925
91 3 0.3971 0.9053 0.2249
92 4 0.36 0.8269 0.2846
93 5 0.5258 0.9211 0.3574
94 6 0.5996 0.0802 0.0722
95 7 0.6973 0.0401 0.6417
96 9 0.3739 0.7205 0.6461
97 11 0.0714 0.7129 0.3903
98 12 0.1643 0.8301 0.8355
99 13 0.152 0.8737 0.9396
100 14 0.2135 0.8417 0.68
X-ray density (g/cm cub.) = 3.16
MU (1/cm) = 101.605 Mass attenuation coefficient (cm**2/g) = 32.131
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 2.688 6
2.0261 4
2.1116 8
2.0683 10
2.1615 12
2.0261 4
2.1615 12
2 Zn 2.796 4
1.912 5
1.8968 6
1.9883 7
1.987 7
3 P 2.4 4
1.512 4
1.5401 5
1.5132 6
1.5594 7
4 O 3.432 9
2.479 5
2.9998 8
2.7933 8
2.9516 10
3.0569 12
2.8018 4
3.1164 10
2.5005 6
2.5266 7
5 O 3.432 10
2.479 4
3.3254 6
3.1648 7
3.1976 7
3.4186 10
2.6938 12
3.2591 5
2.5284 6
3.1513 6
2.4607 7
6 O 3.432 9
3.3254 5
2.5012 7
3.1224 7
3.0858 7
2.5005 4
2.5284 5
3.1513 5
3.207 8
3.0178 12
7 O 3.432 9
3.1648 5
3.1224 6
2.5012 6
3.1976 5
3.0858 6
3.107 7
3.107 7
2.5266 4
2.4607 5
8 H(2)O 3.6 11
2.7933 4
2.9998 4
2.8705 12
2.7933 4
2.9998 4
2.8705 12
3.0417 10
3.2278 12
3.207 6
3.207 6
3.2278 12
9 H 1.8 1
0.8199 8
10 H(2)O 3.6 11
2.9516 4
3.0006 12
2.8905 12
2.9516 4
3.0006 12
2.8905 12
3.1164 4
3.4186 5
3.0417 8
3.1164 4
3.4186 5
11 H 1.8 1
0.8498 10
12 H(2)O 3.6 10
3.45 4
3.0569 4
2.8705 8
2.8905 10
3.0006 10
3.4908 6
2.9198 12
2.6938 5
3.2278 8
3.0178 6
13 H 1.8 1
0.9593 12
14 H 1.8 1
0.9604 12
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 2 0 5.633 11.267 0.055 204.58 2 141.9 884.5
2 2 0 0 9.751 19.503 0.095 66.8 2 127.0 231.5
3 2 1 0 10.157 20.313 0.099 61.4 4 98.7 256.9
4 0 1 1 10.664 21.329 0.103 55.5 4 119.5 340.7
5 2 2 0 11.289 22.579 0.109 49.29 4 71.4 108.0
6 0 4 0 11.322 22.644 0.11 49.0 2 241.6 614.3
7 1 0 1 11.391 22.782 0.11 48.38 4 31.4 20.5
8 1 1 1 11.742 23.485 0.114 45.4 8 103.9 421.5
9 1 2 1 12.742 25.483 0.123 38.25 8 48.3 76.8
10 2 3 0 12.969 25.939 0.125 36.85 4 122.6 237.9
11 0 3 1 13.376 26.752 0.129 34.52 4 99.6 147.1
12 2 0 1 14.242 28.484 0.138 30.22 4 70.7 64.9
13 1 3 1 14.262 28.523 0.138 30.13 8 50.0 64.7
14 2 1 1 14.529 29.057 0.14 28.96 8 9.9 2.4
15 2 4 0 15.028 30.056 0.145 26.94 4 177.6 365.1
16 2 2 1 15.36 30.719 0.148 25.71 8 165.7 606.4
17 1 4 1 16.17 32.339 0.156 23.01 8 20.7 8.5
18 2 3 1 16.661 33.323 0.16 21.56 8 78.7 114.6
19 0 6 0 17.127 34.254 0.165 20.31 2 16.4 1.2
20 2 5 0 17.348 34.697 0.167 19.75 4 77.4 50.8
21 0 5 1 17.663 35.326 0.17 18.99 4 107.9 95.0
22 3 0 1 18.087 36.173 0.174 18.03 4 40.1 12.5
23 3 1 1 18.319 36.639 0.176 17.53 8 58.1 50.9
24 2 4 1 18.346 36.691 0.176 17.47 8 299.2 1344.0
25 1 5 1 18.362 36.723 0.176 17.44 8 52.0 40.5
26 3 2 1 19.002 38.005 0.182 16.17 8 53.9 40.3
27 4 0 0 19.801 39.601 0.189 14.76 2 272.3 235.1
28 2 6 0 19.86 39.72 0.19 14.66 4 78.6 38.9
29 4 1 0 20.016 40.032 0.191 14.41 4 10.8 0.7
30 3 3 1 20.097 40.193 0.192 14.28 8 168.7 349.4
31 2 5 1 20.334 40.668 0.194 13.91 8 63.2 47.8
32 4 2 0 20.651 41.303 0.197 13.44 4 193.7 216.7
33 1 6 1 20.768 41.536 0.198 13.27 8 81.9 76.5
34 0 0 2 20.907 41.814 0.199 13.08 2 278.3 217.5
35 1 0 2 21.516 43.033 0.205 12.26 4 47.2 11.8
36 3 4 1 21.551 43.101 0.205 12.22 8 35.6 13.3
37 4 3 0 21.676 43.353 0.206 12.06 4 41.2 8.8
38 1 1 2 21.718 43.436 0.207 12.01 8 7.0 0.5
39 0 2 2 21.722 43.445 0.207 12.0 4 179.2 165.6
40 1 2 2 22.314 44.627 0.212 11.3 8 7.0 0.5
41 4 0 1 22.511 45.023 0.214 11.07 4 24.7 2.9
42 2 7 0 22.523 45.046 0.214 11.06 4 64.2 19.6
43 2 6 1 22.565 45.13 0.215 11.01 8 110.8 116.2
44 4 1 1 22.706 45.411 0.216 10.86 8 7.7 0.6
45 0 7 1 22.777 45.553 0.216 10.78 4 62.0 17.8
46 4 4 0 23.05 46.099 0.219 10.5 4 51.2 11.8
47 0 8 0 23.12 46.239 0.219 10.43 2 191.0 81.7
48 2 0 2 23.267 46.533 0.221 10.28 4 15.3 1.0
49 1 3 2 23.28 46.559 0.221 10.26 8 80.5 57.2
50 4 2 1 23.281 46.563 0.221 10.26 8 103.0 93.5
51 3 5 1 23.312 46.624 0.221 10.23 8 39.3 13.6
52 1 7 1 23.347 46.693 0.222 10.2 8 100.2 87.9
53 2 1 2 23.456 46.912 0.223 10.09 8 53.3 24.6
54 2 2 2 24.018 48.036 0.228 9.56 8 76.8 48.5
55 0 4 2 24.035 48.07 0.228 9.55 4 76.7 24.2
56 4 3 1 24.218 48.435 0.229 9.38 8 57.5 26.6
57 1 4 2 24.583 49.166 0.233 9.07 8 121.2 114.5
58 4 5 0 24.727 49.454 0.234 8.95 4 73.7 20.9
59 2 3 2 24.933 49.866 0.236 8.78 8 35.7 9.6
60 2 7 1 24.997 49.994 0.236 8.73 8 0.1 0.0
61 2 8 0 25.317 50.634 0.239 8.48 4 117.5 50.3
62 3 6 1 25.335 50.67 0.239 8.47 8 131.8 126.5
63 4 4 1 25.484 50.969 0.241 8.36 8 35.1 8.8
64 3 0 2 25.98 51.96 0.245 8.0 4 24.3 2.0
65 1 8 1 26.074 52.147 0.246 7.93 8 4.5 0.1
66 3 1 2 26.155 52.309 0.246 7.88 8 52.9 18.9
67 2 4 2 26.175 52.349 0.247 7.86 8 7.2 0.4
68 1 5 2 26.187 52.373 0.247 7.86 8 34.6 8.1
69 4 6 0 26.67 53.341 0.251 7.53 4 197.7 126.5
70 3 2 2 26.674 53.349 0.251 7.53 8 149.0 143.6
71 4 5 1 27.05 54.1 0.254 7.3 8 65.5 26.9
72 5 0 1 27.354 54.709 0.257 7.11 4 61.5 11.6
73 5 1 1 27.523 55.046 0.258 7.01 8 67.0 27.1
74 3 3 2 27.525 55.051 0.258 7.01 8 16.4 1.6
75 0 6 2 27.56 55.12 0.259 6.99 4 178.3 95.5
76 3 7 1 27.585 55.169 0.259 6.98 8 62.9 23.7
77 2 8 1 27.604 55.208 0.259 6.97 8 225.7 304.9
78 2 5 2 27.713 55.425 0.26 6.91 8 10.1 0.6
79 5 2 1 28.025 56.05 0.263 6.73 8 55.0 17.5
80 1 6 2 28.058 56.116 0.263 6.71 8 23.0 3.1
81 2 9 0 28.235 56.47 0.264 6.62 4 65.5 12.2
82 0 9 1 28.451 56.902 0.266 6.51 4 17.2 0.8
83 3 4 2 28.688 57.376 0.268 6.38 8 34.7 6.6
84 4 7 0 28.848 57.695 0.27 6.31 4 29.7 2.4
85 5 3 1 28.849 57.699 0.27 6.3 8 54.5 16.1
86 4 6 1 28.883 57.766 0.27 6.29 8 45.5 11.2
87 1 9 1 28.939 57.878 0.27 6.26 8 22.1 2.6
88 0 10 0 29.394 58.788 0.274 6.04 2 102.5 13.6
89 4 0 2 29.474 58.948 0.275 6.01 4 267.6 184.7
90 2 6 2 29.518 59.037 0.275 5.99 8 115.1 68.2
91 4 1 2 29.635 59.27 0.276 5.93 8 34.5 6.1
92 5 4 1 29.979 59.957 0.279 5.78 8 45.7 10.4
93 3 8 1 30.037 60.074 0.28 5.76 8 15.0 1.1
94 4 2 2 30.114 60.229 0.28 5.72 8 56.1 15.5
95 3 5 2 30.14 60.28 0.281 5.71 8 4.4 0.1
96 1 7 2 30.169 60.338 0.281 5.7 8 20.0 2.0
97 2 9 1 30.373 60.745 0.283 5.62 8 90.6 39.6
98 6 0 0 30.539 61.077 0.284 5.55 2 23.7 0.7
99 6 1 0 30.696 61.392 0.285 5.49 4 29.4 2.0
100 4 3 2 30.903 61.807 0.287 5.4 8 8.3 0.3
101 4 7 1 30.959 61.917 0.288 5.38 8 11.5 0.6
102 6 2 0 31.166 62.331 0.289 5.3 4 150.6 51.7
103 4 8 0 31.237 62.474 0.29 5.28 4 86.0 16.8
104 2 10 0 31.28 62.559 0.29 5.26 4 92.3 19.3
105 5 5 1 31.394 62.788 0.291 5.22 8 86.4 33.5
106 2 7 2 31.569 63.137 0.293 5.16 8 36.1 5.8
107 3 6 2 31.86 63.719 0.295 5.05 8 95.1 39.2
108 6 3 0 31.94 63.879 0.296 5.03 4 101.5 22.3
109 1 10 1 31.942 63.884 0.296 5.03 8 20.5 1.8
110 4 4 2 31.989 63.978 0.296 5.01 8 147.9 94.1
111 0 8 2 32.045 64.09 0.297 4.99 4 95.6 19.6
112 1 8 2 32.5 65.0 0.3 4.84 8 157.0 102.5
113 0 1 3 32.516 65.031 0.3 4.84 4 30.8 2.0
114 6 0 1 32.584 65.168 0.301 4.81 4 105.1 22.8
115 3 9 1 32.678 65.356 0.302 4.78 8 103.1 43.7
116 6 1 1 32.736 65.472 0.302 4.77 8 47.0 9.1
117 1 0 3 32.816 65.632 0.303 4.74 4 107.9 23.7
118 1 1 3 32.967 65.935 0.304 4.69 8 7.9 0.3
119 6 4 0 33.006 66.012 0.305 4.68 4 43.1 3.7
120 5 6 1 33.077 66.153 0.305 4.66 8 39.8 6.3
121 6 2 1 33.19 66.379 0.306 4.63 8 95.8 36.5
122 4 8 1 33.258 66.517 0.307 4.61 8 96.3 36.7
123 2 10 1 33.3 66.6 0.307 4.6 8 102.4 41.4
124 4 5 2 33.356 66.712 0.307 4.58 8 9.3 0.3
125 1 2 3 33.419 66.838 0.308 4.56 8 87.8 30.2
126 5 0 2 33.625 67.25 0.31 4.5 4 41.4 3.3
127 0 3 3 33.722 67.444 0.31 4.47 4 159.7 49.0
128 5 1 2 33.774 67.549 0.311 4.46 8 5.2 0.1
129 4 9 0 33.826 67.651 0.311 4.45 4 65.8 8.3
130 3 7 2 33.829 67.658 0.311 4.45 8 50.6 9.8
131 2 8 2 33.846 67.692 0.311 4.44 8 27.6 2.9
132 6 3 1 33.939 67.877 0.312 4.42 8 8.3 0.3
133 2 0 3 34.156 68.311 0.314 4.36 4 25.9 1.3
134 1 3 3 34.166 68.331 0.314 4.35 8 21.0 1.6
135 5 2 2 34.221 68.442 0.314 4.34 8 146.0 79.5
136 2 1 3 34.304 68.608 0.315 4.32 8 71.1 18.7
137 6 5 0 34.352 68.704 0.315 4.31 4 51.0 4.8
138 2 11 0 34.461 68.921 0.316 4.28 4 6.6 0.1
139 0 11 1 34.654 69.308 0.318 4.23 4 0.7 0.0
140 2 2 3 34.747 69.495 0.319 4.21 8 71.3 18.4
141 5 3 2 34.959 69.919 0.32 4.15 8 48.5 8.4
142 6 4 1 34.974 69.948 0.32 4.15 8 218.9 170.8
143 4 6 2 34.99 69.979 0.321 4.15 8 70.3 17.6
144 5 7 1 35.011 70.022 0.321 4.14 8 72.6 18.8
145 1 9 2 35.04 70.08 0.321 4.14 8 38.6 5.3
146 1 11 1 35.092 70.184 0.321 4.12 8 80.9 23.2
147 1 4 3 35.198 70.396 0.322 4.1 8 58.9 12.2
148 2 3 3 35.481 70.961 0.324 4.03 8 44.9 7.0
149 3 10 1 35.504 71.008 0.325 4.03 8 30.7 3.3
150 4 9 1 35.772 71.544 0.327 3.97 8 53.8 9.9
151 6 6 0 35.965 71.93 0.328 3.93 4 272.9 125.7
152 5 4 2 35.982 71.963 0.328 3.92 8 42.1 6.0
153 3 8 2 36.035 72.069 0.329 3.91 8 29.5 2.9
154 0 5 3 36.076 72.152 0.329 3.9 4 100.5 16.9
155 0 12 0 36.084 72.169 0.329 3.9 2 380.5 121.3
156 6 5 1 36.286 72.572 0.331 3.86 8 3.4 0.0
157 3 0 3 36.336 72.672 0.331 3.85 4 128.7 27.4
158 2 9 2 36.341 72.682 0.331 3.85 8 35.7 4.2
159 2 11 1 36.392 72.784 0.332 3.84 8 10.8 0.4
160 3 1 3 36.48 72.961 0.332 3.82 8 15.4 0.8
161 2 4 3 36.497 72.994 0.332 3.82 8 190.9 119.5
162 1 5 3 36.507 73.013 0.333 3.82 8 44.0 6.3
163 4 10 0 36.61 73.22 0.333 3.79 4 235.3 90.2
164 4 7 2 36.878 73.756 0.335 3.74 8 43.0 6.0
165 3 2 3 36.912 73.825 0.336 3.74 8 85.4 23.4
166 5 8 1 37.186 74.372 0.338 3.69 8 60.9 11.7
167 5 5 2 37.279 74.558 0.339 3.67 8 27.5 2.4
168 0 10 2 37.361 74.722 0.339 3.65 4 195.6 60.0
169 3 3 3 37.628 75.257 0.341 3.61 8 45.8 6.5
170 1 10 2 37.786 75.572 0.343 3.58 8 51.2 8.0
171 2 5 3 37.787 75.575 0.343 3.58 8 76.5 18.0
172 2 12 0 37.796 75.591 0.343 3.58 4 48.2 3.6
173 6 7 0 37.834 75.668 0.343 3.57 4 22.3 0.8
174 6 6 1 37.864 75.729 0.343 3.57 8 109.0 36.4
175 1 6 3 38.082 76.164 0.345 3.53 8 97.1 28.6
176 7 0 1 38.249 76.497 0.346 3.5 4 94.7 13.5
177 6 0 2 38.383 76.766 0.347 3.48 4 105.0 16.5
178 7 1 1 38.391 76.781 0.347 3.48 8 45.0 6.1
179 1 12 1 38.405 76.809 0.347 3.48 8 9.0 0.2
180 3 9 2 38.47 76.941 0.348 3.47 8 23.0 1.6
181 4 10 1 38.498 76.995 0.348 3.46 8 133.5 53.1
182 3 11 1 38.52 77.041 0.348 3.46 8 48.6 7.0
183 6 1 2 38.524 77.049 0.348 3.46 8 63.0 11.8
184 3 4 3 38.623 77.246 0.349 3.45 8 104.2 32.2
185 7 2 1 38.815 77.63 0.35 3.42 8 2.4 0.0
186 5 6 2 38.843 77.686 0.351 3.41 8 116.0 39.4
187 6 2 2 38.949 77.897 0.351 3.4 8 36.3 3.8
188 4 8 2 39.013 78.027 0.352 3.39 8 163.7 78.0
189 2 10 2 39.052 78.104 0.352 3.38 8 48.8 6.9
190 4 0 3 39.306 78.613 0.354 3.35 4 121.2 21.1
191 2 6 3 39.345 78.69 0.354 3.34 8 142.5 58.3
192 4 1 3 39.447 78.894 0.355 3.33 8 111.4 35.5
193 0 7 3 39.498 78.997 0.356 3.32 4 41.4 2.4
194 7 3 1 39.52 79.04 0.356 3.32 8 17.6 0.9
195 4 11 0 39.596 79.192 0.356 3.31 4 8.0 0.1
196 5 9 1 39.597 79.194 0.356 3.31 8 45.9 6.0
197 6 3 2 39.653 79.305 0.357 3.3 8 4.2 0.1
198 2 12 1 39.665 79.329 0.357 3.3 8 106.4 32.1
199 6 7 1 39.702 79.404 0.357 3.29 8 57.8 9.4
200 4 2 3 39.868 79.737 0.358 3.27 8 65.5 12.1
201 3 5 3 39.891 79.782 0.358 3.27 8 25.5 1.8
202 1 7 3 39.917 79.833 0.359 3.27 8 9.6 0.3
203 6 8 0 39.953 79.905 0.359 3.26 4 10.8 0.2
204 7 4 1 40.501 81.002 0.363 3.19 8 48.2 6.4
205 4 3 3 40.568 81.136 0.364 3.19 8 31.1 2.6
206 6 4 2 40.633 81.266 0.364 3.18 8 119.1 38.7
207 5 7 2 40.668 81.336 0.364 3.17 8 10.4 0.3
208 1 11 2 40.745 81.49 0.365 3.17 8 14.4 0.6
209 3 10 2 41.138 82.275 0.368 3.12 8 100.7 27.2
210 2 7 3 41.164 82.329 0.368 3.12 8 68.6 12.6
211 2 13 0 41.312 82.624 0.369 3.11 4 69.0 6.4
212 4 9 2 41.394 82.787 0.37 3.1 8 4.5 0.1
213 3 6 3 41.427 82.854 0.37 3.09 8 168.3 75.3
214 4 11 1 41.443 82.885 0.37 3.09 8 60.3 9.7
215 0 13 1 41.494 82.987 0.37 3.09 4 99.4 13.1
216 4 4 3 41.544 83.087 0.371 3.08 8 36.9 3.6
217 3 12 1 41.743 83.486 0.372 3.06 8 6.1 0.1
218 7 5 1 41.755 83.509 0.372 3.06 8 68.2 12.3
219 6 8 1 41.796 83.592 0.373 3.06 8 159.5 66.8
220 6 5 2 41.886 83.772 0.373 3.05 8 4.7 0.1
221 1 13 1 41.907 83.815 0.373 3.05 8 73.7 14.2
222 2 11 2 41.988 83.975 0.374 3.04 8 15.7 0.6
223 1 8 3 42.008 84.016 0.374 3.04 8 16.2 0.7
224 5 10 1 42.247 84.495 0.376 3.02 8 12.1 0.4
225 6 9 0 42.321 84.642 0.376 3.01 4 133.1 22.9
226 8 0 0 42.648 85.296 0.379 2.98 2 189.9 23.1
227 5 8 2 42.753 85.505 0.379 2.97 8 49.1 6.2
228 8 1 0 42.787 85.573 0.38 2.97 4 106.8 14.6
229 4 5 3 42.792 85.584 0.38 2.97 8 60.7 9.4
230 4 12 0 42.8 85.6 0.38 2.97 4 165.2 34.8
231 5 0 3 43.04 86.081 0.382 2.95 4 57.7 4.2
232 2 13 1 43.145 86.29 0.382 2.94 8 7.4 0.1
233 5 1 3 43.179 86.357 0.383 2.94 8 2.8 0.0
234 8 2 0 43.202 86.403 0.383 2.94 4 16.0 0.3
235 3 7 3 43.229 86.459 0.383 2.94 8 16.3 0.7
236 2 8 3 43.245 86.49 0.383 2.94 8 144.0 52.3
237 7 6 1 43.279 86.558 0.383 2.93 8 6.3 0.1
238 0 14 0 43.404 86.808 0.384 2.92 2 3.2 0.0
239 6 6 2 43.41 86.819 0.384 2.92 8 100.3 25.3
240 0 12 2 43.523 87.047 0.385 2.92 4 159.7 32.0
241 5 2 3 43.593 87.187 0.385 2.91 8 7.0 0.1
242 7 0 2 43.783 87.566 0.387 2.9 4 44.9 2.5
243 8 3 0 43.893 87.785 0.388 2.89 4 69.2 5.9
244 7 1 2 43.921 87.842 0.388 2.89 8 19.8 1.0
245 1 12 2 43.935 87.87 0.388 2.89 8 98.8 24.2
246 0 9 3 43.949 87.898 0.388 2.89 4 146.0 26.4
247 4 10 2 44.025 88.051 0.388 2.88 8 100.2 24.9
248 3 11 2 44.048 88.095 0.389 2.88 8 48.7 5.9
249 6 9 1 44.149 88.298 0.389 2.88 8 4.9 0.1
250 5 3 3 44.284 88.568 0.39 2.87 8 15.5 0.6
251 4 6 3 44.312 88.625 0.39 2.87 8 25.8 1.6
252 7 2 2 44.335 88.671 0.391 2.86 8 39.9 3.9
253 1 9 3 44.36 88.72 0.391 2.86 8 42.1 4.4
254 8 0 1 44.475 88.95 0.392 2.86 4 143.4 25.2
255 8 1 1 44.613 89.226 0.393 2.85 8 58.9 8.5
256 4 12 1 44.626 89.253 0.393 2.85 8 37.6 3.5
257 8 4 0 44.859 89.718 0.394 2.84 4 118.3 17.0
258 6 10 0 44.948 89.895 0.395 2.83 4 90.7 10.0
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 0 2 0 5.633 11.267 9.112 884.5 61.6 62.8 5.6
2 2 0 0 9.751 19.503 5.281 231.5 16.1 16.4 5.6
3 2 1 0 10.157 20.313 5.07232 256.9 17.9 18.1 5.6
4 0 1 1 10.664 21.329 4.83347 340.7 23.7 24.0 5.6
5 2 2 0 11.289 22.579 4.56909 108.0 7.5 7.6 5.6
6 0 4 0 11.322 22.644 4.556 614.3 42.8 43.3 5.6
7 1 0 1 11.391 22.782 4.52879 20.5 1.4 1.4 5.6
8 1 1 1 11.742 23.485 4.39511 421.5 29.4 29.7 5.6
9 1 2 1 12.742 25.483 4.0555 76.8 5.4 5.4 5.6
10 2 3 0 12.969 25.939 3.9855 237.9 16.6 16.7 5.6
11 0 3 1 13.376 26.752 3.86646 147.1 10.2 10.3 5.6
12 2 0 1 14.242 28.484 3.63578 129.6 9.0 9.1 5.6
13 2 4 0 15.028 30.056 3.44966 365.1 25.4 25.6 5.6
14 2 2 1 15.36 30.719 3.37689 606.4 42.2 42.5 5.6
15 2 3 1 16.661 33.323 3.1197 114.6 8.0 8.0 5.7
16 2 5 0 17.348 34.697 2.99972 50.8 3.5 3.5 5.7
17 0 5 1 17.663 35.326 2.94797 95.0 6.6 6.6 5.7
18 2 4 1 18.346 36.691 2.84181 1435.4 100.0 100.0 5.7
19 3 2 1 19.002 38.005 2.74707 40.3 2.8 2.8 5.7
20 4 0 0 19.801 39.601 2.6405 235.1 16.4 16.3 5.7
21 2 6 0 19.86 39.72 2.63292 38.9 2.7 2.7 5.7
22 3 3 1 20.097 40.193 2.60317 349.4 24.3 24.3 5.7
23 2 5 1 20.334 40.668 2.57407 47.8 3.3 3.3 5.7
24 4 2 0 20.651 41.303 2.53616 216.7 15.1 15.0 5.7
25 1 6 1 20.768 41.536 2.52254 76.5 5.3 5.3 5.7
26 0 0 2 20.907 41.814 2.5065 217.5 15.2 15.1 5.7
27 0 2 2 21.722 43.445 2.41673 165.6 11.5 11.5 5.7
28 2 7 0 22.523 45.046 2.3351 22.5 1.6 1.6 5.7
29 2 6 1 22.565 45.13 2.33097 116.2 8.1 8.0 5.7
30 0 7 1 22.777 45.553 2.31043 17.8 1.2 1.2 5.7
31 0 8 0 23.12 46.239 2.278 81.7 5.7 5.6 5.7
32 4 2 1 23.281 46.563 2.26303 151.7 10.6 10.5 5.7
33 1 7 1 23.347 46.693 2.25706 87.9 6.1 6.1 5.7
34 2 1 2 23.456 46.912 2.24711 24.6 1.7 1.7 5.7
35 2 2 2 24.018 48.036 2.19755 72.7 5.1 5.0 5.7
36 4 3 1 24.218 48.435 2.18053 26.6 1.9 1.8 5.7
37 1 4 2 24.583 49.166 2.15011 114.5 8.0 7.9 5.7
38 4 5 0 24.727 49.454 2.13833 20.9 1.5 1.4 5.7
39 3 6 1 25.335 50.67 2.0903 176.8 12.3 12.1 5.8
40 3 1 2 26.155 52.309 2.02919 19.3 1.3 1.3 5.8
41 3 2 2 26.674 53.349 1.99247 270.1 18.8 18.5 5.8
42 4 5 1 27.05 54.1 1.96687 26.9 1.9 1.8 5.8
43 5 1 1 27.523 55.046 1.93562 28.7 2.0 2.0 5.8
44 0 6 2 27.56 55.12 1.93323 119.2 8.3 8.1 5.8
45 2 8 1 27.604 55.208 1.93039 304.9 21.2 20.8 5.8
46 5 2 1 28.025 56.05 1.90367 17.5 1.2 1.2 5.8
47 5 3 1 28.849 57.699 1.85378 18.5 1.3 1.3 5.8
48 4 0 2 29.474 58.948 1.81789 184.7 12.9 12.5 5.8
49 2 6 2 29.518 59.037 1.81541 68.2 4.7 4.6 5.8
50 4 2 2 30.114 60.229 1.78276 15.6 1.1 1.1 5.8
51 2 9 1 30.373 60.745 1.76904 39.6 2.8 2.7 5.8
52 6 2 0 31.166 62.331 1.72838 51.7 3.6 3.5 5.8
53 4 8 0 31.237 62.474 1.72483 16.8 1.2 1.1 5.8
54 2 10 0 31.28 62.559 1.72271 19.3 1.3 1.3 5.8
55 5 5 1 31.394 62.788 1.71708 33.5 2.3 2.3 5.9
56 3 6 2 31.86 63.719 1.69456 39.2 2.7 2.6 5.9
57 6 3 0 31.94 63.879 1.69077 24.1 1.7 1.6 5.9
58 4 4 2 31.989 63.978 1.68844 94.1 6.6 6.3 5.9
59 0 8 2 32.045 64.09 1.6858 19.6 1.4 1.3 5.9
60 1 8 2 32.5 65.0 1.66473 104.5 7.3 7.0 5.9
61 6 0 1 32.584 65.168 1.66091 22.8 1.6 1.5 5.9
62 3 9 1 32.678 65.356 1.65666 43.7 3.0 2.9 5.9
63 1 0 3 32.816 65.632 1.65047 23.7 1.7 1.6 5.9
64 6 2 1 33.19 66.379 1.63398 36.5 2.5 2.4 5.9
65 4 8 1 33.258 66.517 1.63099 36.7 2.6 2.5 5.9
66 2 10 1 33.3 66.6 1.62919 41.4 2.9 2.8 5.9
67 1 2 3 33.419 66.838 1.62405 30.2 2.1 2.0 5.9
68 0 3 3 33.722 67.444 1.61116 49.0 3.4 3.3 5.9
69 3 7 2 33.829 67.658 1.60667 21.0 1.5 1.4 5.9
70 5 2 2 34.221 68.442 1.59047 79.5 5.5 5.3 5.9
71 2 1 3 34.304 68.608 1.5871 18.7 1.3 1.3 5.9
72 2 2 3 34.747 69.495 1.56934 18.4 1.3 1.2 5.9
73 6 4 1 34.974 69.948 1.56045 179.2 12.5 12.0 5.9
74 5 7 1 35.011 70.022 1.55901 41.6 2.9 2.8 5.9
75 1 11 1 35.092 70.184 1.55589 23.2 1.6 1.5 5.9
76 6 6 0 35.965 71.93 1.52303 131.6 9.2 8.7 5.9
77 0 12 0 36.084 72.169 1.51867 138.3 9.6 9.2 5.9
78 3 0 3 36.336 72.672 1.5096 31.6 2.2 2.1 6.0
79 2 4 3 36.497 72.994 1.50386 125.8 8.8 8.3 6.0
80 4 10 0 36.61 73.22 1.49986 90.2 6.3 6.0 6.0
81 3 2 3 36.912 73.825 1.4893 23.4 1.6 1.6 6.0
82 0 10 2 37.361 74.722 1.47398 60.0 4.2 4.0 6.0
83 2 5 3 37.787 75.575 1.45979 29.6 2.1 2.0 6.0
84 6 6 1 37.864 75.729 1.45726 36.4 2.5 2.4 6.0
85 1 6 3 38.082 76.164 1.4502 28.6 2.0 1.9 6.0
86 6 0 2 38.383 76.766 1.44056 22.8 1.6 1.5 6.0
87 4 10 1 38.498 76.995 1.43692 73.5 5.1 4.8 6.0
88 3 4 3 38.623 77.246 1.43298 32.2 2.2 2.1 6.0
89 5 6 2 38.843 77.686 1.42614 39.4 2.7 2.6 6.0
90 4 8 2 39.013 78.027 1.4209 78.0 5.4 5.1 6.0
91 4 0 3 39.306 78.613 1.41201 21.1 1.5 1.4 6.0
92 2 6 3 39.345 78.69 1.41085 58.3 4.1 3.8 6.0
93 4 1 3 39.447 78.894 1.40779 35.5 2.5 2.3 6.0
94 2 12 1 39.665 79.329 1.40133 32.1 2.2 2.1 6.0
95 6 4 2 40.633 81.266 1.37353 38.7 2.7 2.5 6.1
96 3 10 2 41.138 82.275 1.35963 39.8 2.8 2.6 6.1
97 3 6 3 41.427 82.854 1.35183 84.9 5.9 5.5 6.1
98 6 8 1 41.796 83.592 1.34206 66.8 4.7 4.3 6.1
99 6 9 0 42.321 84.642 1.3285 22.9 1.6 1.5 6.1
100 8 0 0 42.648 85.296 1.32025 23.1 1.6 1.5 6.1
101 4 12 0 42.8 85.6 1.31646 58.8 4.1 3.8 6.1
102 2 8 3 43.245 86.49 1.30555 52.3 3.6 3.4 6.1
103 6 6 2 43.41 86.819 1.30158 25.3 1.8 1.6 6.1
104 0 12 2 43.523 87.047 1.29886 32.0 2.2 2.1 6.1
105 0 9 3 43.949 87.898 1.28882 50.7 3.5 3.2 6.2
106 4 10 2 44.025 88.051 1.28703 30.8 2.1 2.0 6.2
107 8 0 1 44.475 88.95 1.27671 25.2 1.8 1.6 6.2
108 8 4 0 44.859 89.718 1.26808 17.0 1.2 1.1 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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