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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VALENTINITE
2, t-valentinite, f-arsenolite
Sb(2)O(3)
Orthorhombic P ccn Z = 4
Pccn
15 .5 .1991
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 2, 21
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.92 alpha = 90.0
b = 12.46 beta = 90.0
c = 5.42 gamma = 90.0
Unit cell volume (cub. angs.) = 332.26
Molar volume ( cub.cm/mol.) = 50.03
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1215 0.207 0.175 0.0 Sb = 1.00
2 0.89 0.156 0.175 0.0 O = 1.00
3 0.25 0.25 0.925 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1215 0.207 0.175
2 2 0.89 0.156 0.175
3 3 0.25 0.25 0.925
4 1 0.3785 0.293 0.175
5 2 0.61 0.344 0.175
6 1 0.3785 0.207 0.675
7 2 0.61 0.156 0.675
8 3 0.25 0.25 0.425
9 1 0.1215 0.293 0.675
10 2 0.89 0.344 0.675
11 1 0.6215 0.707 0.825
12 2 0.39 0.656 0.825
13 3 0.75 0.75 0.075
14 1 0.8785 0.793 0.825
15 2 0.11 0.844 0.825
16 1 0.8785 0.707 0.325
17 2 0.11 0.656 0.325
18 3 0.75 0.75 0.575
19 1 0.6215 0.793 0.325
20 2 0.39 0.844 0.325
X-ray density (g/cm cub.) = 5.83
MU (1/cm) = 1324.888 Mass attenuation coefficient (cm**2/g) = 227.436
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sb 2.712 3
1.3043 2
1.5883 3
1.5883 3
2 O 3.264 5
2.5189 3
2.7175 2
3.04 2
3.04 2
2.5189 3
3 O 3.264 6
2.5189 2
2.5189 2
2.5189 2
2.71 3
2.71 3
2.5189 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 2 0 7.102 14.205 0.08 127.87 2 383.8 34116.2
2 1 1 0 9.69 19.381 0.109 67.67 4 245.9 14824.6
3 1 1 1 12.726 25.453 0.143 38.35 8 41.4 475.3
4 1 3 0 14.046 28.093 0.158 31.12 4 197.3 4390.7
5 1 2 1 14.178 28.357 0.159 30.5 8 147.0 4775.6
6 0 4 0 14.317 28.633 0.161 29.88 2 151.8 1247.5
7 1 3 1 16.335 32.67 0.183 22.51 8 95.8 1498.1
8 0 0 2 16.513 33.026 0.185 21.99 2 209.9 1755.3
9 0 1 2 16.911 33.821 0.189 20.88 4 270.9 5549.8
10 0 2 2 18.057 36.114 0.201 18.09 4 160.8 1695.1
11 2 0 0 18.247 36.495 0.203 17.68 2 0.2 0.0
12 1 0 2 18.935 37.871 0.211 16.3 4 139.1 1142.0
13 1 4 1 18.987 37.974 0.211 16.2 8 203.3 4851.1
14 1 1 2 19.289 38.579 0.214 15.64 8 98.7 1104.6
15 2 2 0 19.673 39.346 0.219 14.97 4 6.4 2.2
16 0 3 2 19.84 39.679 0.22 14.7 4 152.3 1234.7
17 1 5 0 20.273 40.545 0.225 14.01 4 94.8 455.8
18 1 2 2 20.32 40.639 0.225 13.93 8 125.5 1589.3
19 2 1 1 20.449 40.898 0.227 13.74 8 54.1 291.4
20 2 2 1 21.433 42.867 0.237 12.37 8 55.4 274.6
21 0 6 0 21.772 43.545 0.241 11.94 2 32.3 22.5
22 1 3 2 21.948 43.895 0.243 11.73 8 77.1 504.9
23 1 5 1 21.994 43.987 0.243 11.67 8 100.6 856.0
24 0 4 2 22.132 44.265 0.245 11.51 4 56.4 132.5
25 2 3 1 22.997 45.995 0.254 10.55 8 161.6 1996.1
26 2 4 0 23.515 47.03 0.259 10.03 4 17.7 11.4
27 1 4 2 24.078 48.156 0.265 9.51 8 76.7 405.7
28 0 5 2 24.83 49.659 0.273 8.87 4 8.4 2.3
29 2 0 2 25.017 50.034 0.275 8.72 4 22.1 15.4
30 2 4 1 25.059 50.117 0.275 8.68 8 105.8 704.0
31 1 6 1 25.275 50.549 0.277 8.52 8 177.8 1951.6
32 2 1 2 25.302 50.603 0.277 8.5 8 28.9 51.3
33 2 2 2 26.142 52.283 0.286 7.89 8 18.0 18.5
34 1 5 2 26.626 53.251 0.291 7.56 8 27.9 42.5
35 1 1 3 27.283 54.565 0.298 7.16 8 68.1 240.2
36 1 7 0 27.399 54.799 0.299 7.09 4 33.3 28.5
37 2 3 2 27.501 55.003 0.3 7.03 8 19.3 19.0
38 2 5 1 27.54 55.08 0.3 7.0 8 239.6 2912.6
39 0 6 2 27.859 55.719 0.303 6.82 4 35.6 31.4
40 1 2 3 28.081 56.162 0.306 6.7 8 19.9 19.2
41 3 1 0 28.277 56.554 0.308 6.6 4 162.6 631.6
42 1 7 1 28.792 57.585 0.313 6.33 8 76.9 271.4
43 2 6 0 29.04 58.079 0.315 6.21 4 21.8 10.7
44 2 4 2 29.333 58.666 0.318 6.07 8 10.1 4.5
45 1 3 3 29.38 58.76 0.318 6.05 8 165.3 1198.5
46 1 6 2 29.527 59.054 0.32 5.98 8 5.5 1.3
47 0 8 0 29.641 59.282 0.321 5.93 2 136.5 200.3
48 3 1 1 29.643 59.286 0.321 5.93 8 25.6 28.2
49 3 3 0 30.33 60.659 0.328 5.63 4 130.6 348.3
50 2 6 1 30.384 60.768 0.328 5.61 8 128.0 665.9
51 3 2 1 30.401 60.802 0.328 5.6 8 93.8 357.4
52 1 4 3 31.141 62.282 0.336 5.31 8 29.2 32.9
53 0 7 2 31.181 62.362 0.336 5.3 4 93.3 167.0
54 2 5 2 31.588 63.177 0.34 5.15 8 9.5 3.4
55 3 3 1 31.641 63.281 0.341 5.13 8 63.9 152.0
56 2 1 3 32.18 64.36 0.346 4.95 8 8.6 2.6
57 1 8 1 32.539 65.077 0.349 4.83 8 121.1 512.7
58 1 7 2 32.745 65.489 0.351 4.76 8 36.1 44.9
59 2 2 3 32.905 65.809 0.353 4.71 8 107.5 395.1
60 3 0 2 33.298 66.596 0.356 4.6 4 149.9 373.9
61 1 5 3 33.325 66.651 0.357 4.59 8 185.1 1138.7
62 3 4 1 33.333 66.665 0.357 4.59 8 143.1 680.3
63 3 1 2 33.536 67.072 0.359 4.53 8 106.8 374.2
64 2 7 1 33.554 67.109 0.359 4.52 8 239.2 1875.6
65 2 3 3 34.094 68.188 0.364 4.37 8 25.1 19.9
66 3 5 0 34.213 68.426 0.365 4.34 4 51.9 42.4
67 2 6 2 34.23 68.459 0.365 4.34 8 4.9 0.7
68 3 2 2 34.246 68.491 0.365 4.33 8 137.7 595.4
69 0 0 4 34.644 69.288 0.369 4.23 2 91.4 64.0
70 0 8 2 34.78 69.559 0.37 4.2 4 91.1 126.3
71 0 1 4 34.878 69.755 0.371 4.17 4 267.1 1078.9
72 1 9 0 35.309 70.619 0.375 4.07 4 129.1 246.1
73 3 3 2 35.413 70.827 0.376 4.05 8 87.4 224.3
74 3 5 1 35.447 70.894 0.376 4.04 8 74.9 164.2
75 0 2 4 35.575 71.149 0.378 4.01 4 74.0 79.5
76 2 4 3 35.727 71.454 0.379 3.98 8 201.6 1171.2
77 2 8 0 35.828 71.656 0.38 3.96 4 19.1 5.2
78 1 6 3 35.902 71.805 0.381 3.94 8 27.1 21.0
79 1 0 4 36.131 72.263 0.383 3.89 4 161.4 367.2
80 1 8 2 36.265 72.53 0.384 3.86 8 88.4 219.0
81 1 1 4 36.361 72.722 0.385 3.84 8 51.2 73.0
82 1 9 1 36.527 73.055 0.386 3.81 8 46.0 58.3
83 0 3 4 36.724 73.448 0.388 3.77 4 170.2 395.8
84 3 4 2 37.021 74.043 0.391 3.72 8 93.8 236.7
85 2 8 1 37.039 74.078 0.391 3.71 8 104.5 293.6
86 1 2 4 37.046 74.093 0.391 3.71 8 145.8 571.4
87 2 7 2 37.233 74.467 0.393 3.68 8 5.3 0.7
88 2 5 3 37.783 75.566 0.398 3.58 8 36.7 34.9
89 3 6 1 37.961 75.922 0.399 3.55 8 139.4 499.8
90 1 3 4 38.179 76.357 0.401 3.51 8 40.7 42.1
91 0 10 0 38.185 76.37 0.401 3.51 2 185.9 220.1
92 0 4 4 38.311 76.622 0.402 3.49 4 33.8 14.5
93 0 9 2 38.666 77.332 0.406 3.44 4 147.5 271.1
94 4 0 0 38.774 77.547 0.407 3.42 2 251.6 392.5
95 1 7 3 38.854 77.708 0.407 3.41 8 148.6 545.7
96 3 5 2 39.052 78.104 0.409 3.38 8 42.4 44.0
97 3 1 3 39.594 79.187 0.414 3.31 8 47.9 55.0
98 4 2 0 39.668 79.335 0.414 3.3 4 201.2 483.5
99 3 7 0 39.691 79.382 0.415 3.29 4 57.2 39.1
100 1 4 4 39.746 79.493 0.415 3.29 8 95.4 216.6
101 1 9 2 40.098 80.196 0.418 3.24 8 85.2 170.7
102 4 1 1 40.176 80.352 0.419 3.23 8 0.7 0.0
103 2 6 3 40.246 80.492 0.419 3.22 8 243.2 1382.2
104 3 2 3 40.261 80.522 0.42 3.22 8 14.2 4.7
105 0 5 4 40.321 80.643 0.42 3.22 4 38.7 17.4
106 2 0 4 40.467 80.933 0.421 3.2 4 1.0 0.0
107 2 8 2 40.595 81.191 0.422 3.18 8 3.4 0.3
108 2 1 4 40.688 81.376 0.423 3.17 8 2.0 0.1
109 1 10 1 40.796 81.591 0.424 3.16 8 59.0 79.6
110 4 2 1 40.841 81.682 0.424 3.16 8 1.3 0.0
111 2 9 1 40.849 81.698 0.425 3.15 8 153.5 538.7
112 3 7 1 40.864 81.728 0.425 3.15 8 62.8 90.2
113 2 2 4 41.351 82.703 0.429 3.1 8 0.3 0.0
114 3 3 3 41.368 82.736 0.429 3.1 8 121.2 330.0
115 3 6 2 41.495 82.99 0.43 3.09 8 16.7 6.2
116 1 5 4 41.739 83.479 0.432 3.06 8 18.7 7.8
117 4 3 1 41.945 83.889 0.434 3.04 8 6.0 0.8
118 1 8 3 42.181 84.362 0.436 3.02 8 19.1 8.0
119 4 4 0 42.322 84.644 0.437 3.01 4 83.1 75.2
120 2 3 4 42.453 84.906 0.438 3.0 8 4.6 0.5
121 0 6 4 42.748 85.497 0.441 2.97 4 6.4 0.4
122 0 10 2 42.876 85.752 0.442 2.96 4 117.1 147.2
123 3 4 3 42.908 85.817 0.442 2.96 8 22.1 10.5
124 2 7 3 43.113 86.226 0.444 2.95 8 36.9 29.1
125 4 0 2 43.451 86.901 0.446 2.92 4 152.3 245.4
126 4 4 1 43.482 86.965 0.447 2.92 8 5.5 0.6
127 4 1 2 43.67 87.34 0.448 2.91 8 199.6 838.9
128 2 10 0 43.866 87.733 0.45 2.89 4 16.1 2.7
129 2 4 4 43.989 87.977 0.451 2.89 8 2.7 0.2
130 1 6 4 44.155 88.31 0.452 2.87 8 14.5 4.4
131 3 8 1 44.163 88.326 0.452 2.87 8 101.6 215.1
132 1 11 0 44.252 88.503 0.453 2.87 4 157.3 257.1
133 1 10 2 44.282 88.565 0.453 2.87 8 133.6 371.0
134 4 2 2 44.327 88.654 0.454 2.86 8 124.5 321.8
135 2 9 2 44.335 88.67 0.454 2.86 8 4.3 0.4
136 3 7 2 44.35 88.7 0.454 2.86 8 19.3 7.8
137 3 5 3 44.881 89.762 0.458 2.83 8 145.0 431.9
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 7.102 14.205 6.23 34116.2 100.0 100.0 5.6
2 1 1 0 9.69 19.381 4.57617 14824.6 43.5 43.3 5.6
3 1 1 1 12.726 25.453 3.49656 475.3 1.4 1.4 5.6
4 1 3 0 14.046 28.093 3.17369 4390.7 12.9 12.7 5.6
5 1 2 1 14.178 28.357 3.14476 4775.6 14.0 13.9 5.6
6 0 4 0 14.317 28.633 3.115 1247.5 3.7 3.6 5.6
7 1 3 1 16.335 32.67 2.73872 1498.1 4.4 4.3 5.6
8 0 0 2 16.513 33.026 2.71 1755.3 5.1 5.1 5.6
9 0 1 2 16.911 33.821 2.64809 5549.8 16.3 16.0 5.7
10 0 2 2 18.057 36.114 2.48507 1695.1 5.0 4.9 5.7
11 1 0 2 18.935 37.871 2.37373 1142.0 3.3 3.3 5.7
12 1 4 1 18.987 37.974 2.3675 4851.1 14.2 14.0 5.7
13 1 1 2 19.289 38.579 2.33179 1104.6 3.2 3.2 5.7
14 0 3 2 19.84 39.679 2.2696 1234.7 3.6 3.5 5.7
15 1 5 0 20.273 40.545 2.2231 455.8 1.3 1.3 5.7
16 1 2 2 20.32 40.639 2.21817 1589.3 4.7 4.6 5.7
17 1 3 2 21.948 43.895 2.06089 504.9 1.5 1.4 5.7
18 1 5 1 21.994 43.987 2.05681 856.0 2.5 2.4 5.7
19 2 3 1 22.997 45.995 1.97159 1996.1 5.9 5.7 5.7
20 1 4 2 24.078 48.156 1.88802 405.7 1.2 1.2 5.7
21 2 4 1 25.059 50.117 1.81865 704.0 2.1 2.0 5.7
22 1 6 1 25.275 50.549 1.80412 2002.9 5.9 5.7 5.8
23 2 5 1 27.54 55.08 1.66594 2912.6 8.5 8.2 5.8
24 3 1 0 28.277 56.554 1.62598 631.6 1.9 1.8 5.8
25 1 3 3 29.38 58.76 1.57009 1198.5 3.5 3.4 5.8
26 3 3 0 30.33 60.659 1.52539 348.3 1.0 1.0 5.8
27 2 6 1 30.384 60.768 1.52292 1023.2 3.0 2.9 5.8
28 1 8 1 32.539 65.077 1.4321 512.7 1.5 1.4 5.9
29 2 2 3 32.905 65.809 1.41794 395.1 1.2 1.1 5.9
30 1 5 3 33.325 66.651 1.40206 2192.9 6.4 6.1 5.9
31 2 7 1 33.554 67.109 1.3936 2249.8 6.6 6.2 5.9
32 3 2 2 34.246 68.491 1.3688 595.4 1.7 1.6 5.9
33 0 1 4 34.878 69.755 1.34706 1078.9 3.2 3.0 5.9
34 2 4 3 35.727 71.454 1.31914 1171.2 3.4 3.2 5.9
35 1 0 4 36.131 72.263 1.30636 367.2 1.1 1.0 5.9
36 0 3 4 36.724 73.448 1.28818 395.8 1.2 1.1 6.0
37 1 2 4 37.046 74.093 1.27856 1101.7 3.2 3.0 6.0
38 3 6 1 37.961 75.922 1.25223 499.8 1.5 1.4 6.0
39 4 0 0 38.774 77.547 1.23 392.5 1.2 1.1 6.0
40 1 7 3 38.854 77.708 1.22785 545.7 1.6 1.5 6.0
41 4 2 0 39.668 79.335 1.20671 522.6 1.5 1.4 6.0
42 2 6 3 40.246 80.492 1.19226 1386.9 4.1 3.7 6.0
43 2 9 1 40.849 81.698 1.17768 628.9 1.8 1.7 6.1
44 4 1 2 43.67 87.34 1.11554 838.9 2.5 2.2 6.2
45 1 10 2 44.282 88.565 1.10325 628.2 1.8 1.7 6.2
46 3 5 3 44.881 89.762 1.09161 431.9 1.3 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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