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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BEAVERITE
1
PbFe(3)[SO(4)](2)(OH)(6)
Hexagonal R 3(-)m Z = 3
R3(-)m
26 .10 .1907
Ref.Str.:
Breidenstein B., Schluter J., Gebhard G. (1992)
* Neues Jb. Mineral., Mh., 213-220
Reserv:
From Grand Reef mine, Graham County, Arizona, USA.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.205 alpha = 90.0
b = 7.205 beta = 90.0
c = 16.994 gamma = 120.0
Unit cell volume (cub. angs.) = 764.0
Molar volume ( cub.cm/mol.) = 153.4
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 Pb = 1.00
2 0.5 0.0 0.5 0.0 Fe = 1.00
3 0.0 0.0 0.3156 0.0 S = 1.00
4 0.0 0.0 0.4002 0.0 O = 1.00
5 0.222 0.778 0.95 0.0 O = 1.00
6 0.1229 0.8771 0.1367 0.0 OH = 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 0.5 0.0 0.5
3 3 0.0 0.0 0.3156
4 4 0.0 0.0 0.4002
5 5 0.222 0.778 0.95
6 6 0.1229 0.8771 0.1367
7 2 0.0 0.5 0.5
8 2 0.5 0.5 0.5
9 5 0.222 0.444 0.95
10 5 0.556 0.778 0.95
11 6 0.1229 0.2458 0.1367
12 6 0.7542 0.8771 0.1367
13 1 0.6667 0.3333 0.3333
14 1 0.3333 0.6667 0.6667
15 2 0.6667 0.8333 0.8333
16 2 0.8333 0.1667 0.1667
17 3 0.6667 0.3333 0.6489
18 3 0.3333 0.6667 0.9823
19 4 0.6667 0.3333 0.7335
20 4 0.3333 0.6667 0.0669
21 5 0.8887 0.7773 0.2833
22 5 0.8893 0.4447 0.6167
23 6 0.7896 0.5791 0.47
24 6 0.0875 0.5438 0.8034
25 2 0.1667 0.8333 0.8333
26 2 0.8333 0.6667 0.1667
27 2 0.1667 0.3333 0.8333
28 2 0.3333 0.1666 0.1667
29 5 0.2227 0.1113 0.2833
30 5 0.5553 0.4447 0.6167
31 5 0.8887 0.1113 0.2833
32 5 0.5553 0.1107 0.6167
33 6 0.4209 0.2104 0.47
34 6 0.4562 0.5438 0.8034
35 6 0.7896 0.2104 0.47
36 6 0.4562 0.9125 0.8034
37 3 0.0 0.0 0.6844
38 4 0.0 0.0 0.5998
39 5 0.778 0.222 0.05
40 6 0.8771 0.1229 0.8633
41 5 0.778 0.556 0.05
42 5 0.444 0.222 0.05
43 6 0.8771 0.7542 0.8633
44 6 0.2458 0.1229 0.8633
45 3 0.3333 0.6667 0.3511
46 3 0.6667 0.3333 0.0177
47 4 0.3333 0.6667 0.2665
48 4 0.6667 0.3333 0.9331
49 5 0.1113 0.2227 0.7167
50 5 0.1107 0.5553 0.3833
51 6 0.2104 0.4209 0.53
52 6 0.9125 0.4562 0.1966
53 5 0.7773 0.8887 0.7167
54 5 0.4447 0.5553 0.3833
55 5 0.1113 0.8887 0.7167
56 5 0.4447 0.8893 0.3833
57 6 0.5791 0.7896 0.53
58 6 0.5438 0.4562 0.1966
59 6 0.2104 0.7896 0.53
60 6 0.5438 0.0875 0.1966
X-ray density (g/cm cub.) = 4.36
MU (1/cm) = 592.292 Mass attenuation coefficient (cm**2/g) = 135.845
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.192 12
2.8978 5
2.7837 6
2.8977 5
2.8977 5
2.7837 6
2.7837 6
2.8978 5
2.7837 6
2.8977 5
2.8977 5
2.7837 6
2.7837 6
2 Fe 2.64 6
2.0993 5
1.9359 6
1.9359 6
2.0993 5
1.9359 6
1.9359 6
3 S 2.028 4
1.4377 4
1.4937 5
1.4937 5
1.4938 5
4 O 3.312 6
2.4238 5
2.8818 6
2.4238 5
2.4239 5
2.8818 6
2.8818 6
5 O 3.312 9
2.4065 5
2.4065 5
2.4237 4
2.8917 6
2.8916 6
3.2501 5
3.2501 5
2.8195 6
2.8195 6
6 OH 3.36 9
2.6564 6
2.6564 6
2.8819 4
2.8916 5
2.8916 5
2.8194 5
2.8194 5
2.8167 6
2.8168 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 1 0 1 8.784 17.568 0.085 82.83 6 264.1 5938.6
2 0 0 3 9.085 18.17 0.088 77.28 2 80.2 170.5
3 1 0 -2 10.245 20.489 0.099 60.32 6 63.2 247.4
4 1 1 0 14.376 28.753 0.139 29.62 6 260.0 2058.6
5 1 0 4 14.756 29.512 0.142 28.01 6 121.8 427.4
6 2 0 -1 16.947 33.894 0.163 20.78 6 57.3 70.2
7 1 1 3 17.112 34.225 0.164 20.35 12 372.4 5802.2
8 1 0 -5 17.438 34.877 0.168 19.53 6 157.8 500.1
9 2 0 2 17.783 35.566 0.171 18.71 6 298.2 1710.0
10 0 0 6 18.409 36.819 0.177 17.34 2 440.8 1154.5
11 2 0 -4 20.836 41.673 0.199 13.18 6 313.9 1334.2
12 2 1 1 22.514 45.027 0.214 11.07 12 204.9 955.7
13 2 0 5 22.903 45.806 0.218 10.65 6 116.6 148.8
14 2 1 -2 23.179 46.358 0.22 10.37 12 210.7 945.9
15 1 0 7 23.287 46.575 0.221 10.26 6 387.8 1585.7
16 1 1 6 23.686 47.371 0.225 9.87 12 164.1 546.6
17 3 0 0 25.471 50.941 0.24 8.37 6 145.9 183.1
18 2 1 4 25.708 51.416 0.242 8.19 12 162.4 444.2
19 1 0 -8 26.411 52.821 0.249 7.7 6 119.0 112.1
20 3 0 -3 27.266 54.532 0.256 7.17 6 420.0 1299.2
21 3 0 3 27.266 54.532 0.256 7.17 6 226.4 377.5
22 2 1 -5 27.492 54.985 0.258 7.03 12 209.4 633.8
23 2 0 -7 27.83 55.659 0.261 6.84 6 3.9 0.1
24 0 0 9 28.275 56.55 0.265 6.6 2 27.0 1.6
25 2 2 0 29.774 59.548 0.278 5.87 6 452.8 1237.5
26 2 0 8 30.624 61.249 0.285 5.51 6 291.8 482.6
27 3 1 -1 31.301 62.601 0.29 5.25 12 178.7 345.1
28 2 2 3 31.405 62.809 0.291 5.22 12 75.9 61.8
29 3 1 2 31.834 63.669 0.295 5.06 12 76.0 60.2
30 2 1 7 31.922 63.844 0.296 5.03 12 212.2 465.8
31 3 0 -6 32.245 64.491 0.298 4.92 6 160.1 129.7
32 3 0 6 32.245 64.491 0.298 4.92 6 148.2 111.2
33 1 1 9 32.332 64.665 0.299 4.9 12 244.3 600.8
34 1 0 10 33.06 66.119 0.305 4.67 6 172.0 141.9
35 3 1 -4 33.924 67.847 0.312 4.42 12 67.1 40.9
36 2 1 -8 34.52 69.04 0.317 4.26 12 57.9 29.4
37 4 0 1 35.156 70.313 0.322 4.11 6 12.3 0.6
38 3 1 5 35.45 70.901 0.324 4.04 12 258.3 554.3
39 4 0 -2 35.66 71.321 0.326 3.99 6 337.8 468.3
40 2 2 6 36.05 72.1 0.329 3.91 12 352.0 995.8
41 1 0 -11 36.616 73.233 0.333 3.79 6 147.6 84.9
42 2 0 -10 36.824 73.648 0.335 3.75 6 439.3 744.5
43 4 0 4 37.649 75.299 0.341 3.6 6 321.2 382.2
44 3 2 1 38.833 77.667 0.351 3.41 12 213.1 318.8
45 4 0 -5 39.117 78.234 0.353 3.37 6 25.0 2.2
46 0 0 12 39.169 78.337 0.353 3.37 2 238.6 65.6
47 3 2 -2 39.32 78.64 0.354 3.34 12 64.4 28.5
48 3 1 -7 39.4 78.8 0.355 3.33 12 221.7 336.8
49 3 0 -9 39.777 79.553 0.358 3.28 6 320.3 346.2
50 3 0 9 39.777 79.553 0.358 3.28 6 187.4 118.5
51 2 0 11 40.246 80.492 0.361 3.22 6 6.0 0.1
52 2 1 10 40.447 80.895 0.363 3.2 12 133.5 117.3
53 4 1 0 41.065 82.129 0.367 3.13 12 196.4 248.3
54 3 2 4 41.251 82.502 0.369 3.11 12 89.7 51.5
55 3 1 8 41.81 83.62 0.373 3.06 12 103.1 66.7
56 4 1 -3 42.502 85.005 0.378 2.99 12 254.1 397.3
57 4 1 3 42.502 85.005 0.378 2.99 12 272.8 458.1
58 3 2 -5 42.688 85.376 0.379 2.98 12 138.0 116.7
59 1 1 12 42.739 85.477 0.379 2.97 12 147.2 132.5
60 4 0 7 42.966 85.932 0.381 2.96 6 16.4 0.8
61 2 2 9 43.337 86.673 0.384 2.93 12 51.6 16.0
62 2 1 -11 43.799 87.599 0.387 2.9 12 133.8 106.6
63 1 0 13 44.354 88.709 0.391 2.86 6 245.9 178.0
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 8.784 17.568 5.85736 5938.6 100.0 100.0 5.6
2 0 0 3 9.085 18.17 5.66467 170.5 2.9 2.9 5.6
3 1 0 2 10.245 20.489 5.02931 247.4 4.2 4.2 5.6
4 1 1 0 14.376 28.753 3.6025 2058.6 34.7 34.4 5.6
5 1 0 4 14.756 29.512 3.51176 427.4 7.2 7.1 5.6
6 2 0 1 16.947 33.894 3.06857 70.2 1.2 1.2 5.7
7 1 1 3 17.112 34.225 3.03985 5802.2 97.7 96.5 5.7
8 1 0 5 17.438 34.877 2.98473 500.1 8.4 8.3 5.7
9 2 0 2 17.783 35.566 2.92868 1710.0 28.8 28.4 5.7
10 0 0 6 18.409 36.819 2.83233 1154.5 19.4 19.1 5.7
11 2 0 4 20.836 41.673 2.51466 1334.2 22.5 22.0 5.7
12 2 1 1 22.514 45.027 2.336 955.7 16.1 15.7 5.7
13 2 0 5 22.903 45.806 2.29837 148.8 2.5 2.4 5.7
14 2 1 2 23.179 46.358 2.27248 945.9 15.9 15.5 5.7
15 1 0 7 23.287 46.575 2.2625 1585.7 26.7 26.0 5.7
16 1 1 6 23.686 47.371 2.22658 546.6 9.2 9.0 5.7
17 3 0 0 25.471 50.941 2.0799 183.1 3.1 3.0 5.8
18 2 1 4 25.708 51.416 2.06199 444.2 7.5 7.3 5.8
19 1 0 8 26.411 52.821 2.01091 112.1 1.9 1.8 5.8
20 3 0 3 27.266 54.532 1.95245 1676.7 28.2 27.3 5.8
21 2 1 5 27.492 54.985 1.93761 633.8 10.7 10.3 5.8
22 2 2 0 29.774 59.548 1.80125 1237.5 20.8 20.0 5.8
23 2 0 8 30.624 61.249 1.75588 482.6 8.1 7.8 5.8
24 3 1 1 31.301 62.601 1.72168 345.1 5.8 5.5 5.8
25 2 2 3 31.405 62.809 1.71656 61.8 1.0 1.0 5.9
26 3 1 2 31.834 63.669 1.69577 60.2 1.0 1.0 5.9
27 2 1 7 31.922 63.844 1.69161 465.8 7.8 7.5 5.9
28 3 0 6 32.245 64.491 1.67644 240.8 4.1 3.9 5.9
29 1 1 9 32.332 64.665 1.67242 600.8 10.1 9.6 5.9
30 1 0 10 33.06 66.119 1.63968 141.9 2.4 2.3 5.9
31 3 1 5 35.45 70.901 1.54218 554.3 9.3 8.8 5.9
32 4 0 2 35.66 71.321 1.53429 468.3 7.9 7.4 5.9
33 2 2 6 36.05 72.1 1.51992 995.8 16.8 15.7 5.9
34 1 0 11 36.616 73.233 1.49963 84.9 1.4 1.3 6.0
35 2 0 10 36.824 73.648 1.49237 744.5 12.5 11.7 6.0
36 4 0 4 37.649 75.299 1.46434 382.2 6.4 6.0 6.0
37 3 2 1 38.833 77.667 1.42644 318.8 5.4 5.0 6.0
38 0 0 12 39.169 78.337 1.41617 65.6 1.1 1.0 6.0
39 3 1 7 39.4 78.8 1.40919 336.8 5.7 5.3 6.0
40 3 0 9 39.777 79.553 1.39804 464.7 7.8 7.2 6.0
41 2 1 10 40.447 80.895 1.37874 117.3 2.0 1.8 6.1
42 4 1 0 41.065 82.129 1.36162 248.3 4.2 3.8 6.1
43 3 1 8 41.81 83.62 1.3417 66.7 1.1 1.0 6.1
44 4 1 3 42.502 85.005 1.32391 855.4 14.4 13.1 6.1
45 3 2 5 42.688 85.376 1.31925 116.7 2.0 1.8 6.1
46 1 1 12 42.739 85.477 1.31799 132.5 2.2 2.0 6.1
47 2 1 11 43.799 87.599 1.29232 106.6 1.8 1.6 6.2
48 1 0 13 44.354 88.709 1.27945 178.0 3.0 2.7 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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