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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MASSICOT
1, f-litharge
PbO
Orthorhombic P bma Z = 4
Pbma
21 .4 .1992
Ref.Str.:
Wyckoff R.W.J. (1978)
* Crystal Structures, 1, 137
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.891 alpha = 90.0
b = 4.775 beta = 90.0
c = 5.489 gamma = 90.0
Unit cell volume (cub. angs.) = 154.4
Molar volume ( cub.cm/mol.) = 23.25
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9792 0.25 0.2309 0.0 Pb = 1.00
2 0.0886 0.25 0.8691 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9792 0.25 0.2309
2 2 0.0886 0.25 0.8691
3 1 0.0208 0.75 0.7691
4 2 0.9114 0.75 0.1309
5 1 0.4792 0.25 0.7691
6 2 0.5886 0.25 0.1309
7 1 0.5208 0.75 0.2309
8 2 0.4114 0.75 0.8691
X-ray density (g/cm cub.) = 9.6
MU (1/cm) = 2075.149 Mass attenuation coefficient (cm**2/g) = 216.194
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.144 4
2.0879 2
2.4821 2
2.4821 2
2.3656 2
2 O 3.264 4
2.9757 2
2.9757 2
3.0523 2
3.0523 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 0 1 8.067 16.134 0.091 98.61 2 55.4 2539.0
2 1 0 1 11.058 22.117 0.125 51.47 4 47.5 1946.3
3 1 1 1 14.514 29.029 0.163 29.02 8 251.3 61509.2
4 2 0 0 15.16 30.319 0.17 26.44 2 270.7 16254.5
5 0 0 2 16.3 32.6 0.182 22.61 2 259.0 12722.0
6 2 0 1 17.265 34.529 0.193 19.96 4 37.2 463.2
7 2 1 0 17.894 35.789 0.199 18.45 4 46.6 671.4
8 1 0 2 18.037 36.073 0.201 18.14 4 19.9 120.9
9 0 2 0 18.822 37.644 0.209 16.51 2 277.9 10699.9
10 2 1 1 19.742 39.485 0.219 14.86 8 5.2 13.7
11 1 1 2 20.434 40.868 0.227 13.76 8 41.3 787.5
12 0 2 1 20.599 41.198 0.228 13.52 4 44.1 440.3
13 1 2 1 22.045 44.091 0.244 11.61 8 39.4 604.1
14 2 0 2 22.558 45.115 0.249 11.02 4 229.0 9697.1
15 2 2 0 24.539 49.077 0.27 9.11 4 237.1 8588.9
16 2 1 2 24.592 49.184 0.27 9.06 8 58.3 1032.0
17 3 0 1 24.621 49.242 0.27 9.04 4 103.1 1612.4
18 0 0 3 24.897 49.795 0.273 8.81 2 97.2 698.7
19 0 2 2 25.317 50.634 0.278 8.48 4 229.2 7480.3
20 2 2 1 26.0 52.0 0.285 7.98 8 32.1 276.5
21 1 0 3 26.157 52.314 0.286 7.88 4 22.6 67.5
22 3 1 1 26.536 53.071 0.29 7.62 8 213.1 11618.5
23 1 2 2 26.562 53.124 0.29 7.6 8 16.2 66.6
24 1 1 3 27.997 55.993 0.305 6.75 8 218.9 10852.9
25 3 0 2 28.838 57.676 0.313 6.31 4 36.1 138.2
26 2 0 3 29.71 59.419 0.322 5.9 4 80.8 646.2
27 2 2 2 30.083 60.165 0.325 5.74 8 207.6 8295.9
28 3 1 2 30.57 61.14 0.33 5.54 8 49.7 458.3
29 1 3 1 31.37 62.741 0.338 5.23 8 204.6 7343.2
30 2 1 3 31.413 62.825 0.338 5.21 8 9.5 15.7
31 4 0 0 31.535 63.07 0.34 5.17 2 178.8 1386.5
32 3 2 1 31.798 63.597 0.342 5.08 8 92.5 1457.7
33 0 2 3 32.033 64.065 0.344 4.99 4 87.1 636.1
34 4 0 1 32.787 65.574 0.352 4.75 4 16.3 21.1
35 1 2 3 33.112 66.225 0.355 4.65 8 21.3 70.9
36 4 1 0 33.184 66.369 0.355 4.63 4 95.0 700.3
37 2 3 0 33.373 66.745 0.357 4.57 4 42.3 137.3
38 0 0 4 34.148 68.295 0.364 4.36 2 172.7 1090.6
39 4 1 1 34.405 68.81 0.367 4.29 8 5.2 4.0
40 2 3 1 34.59 69.18 0.369 4.25 8 1.7 0.4
41 1 3 2 35.066 70.132 0.373 4.13 8 37.7 197.1
42 3 0 3 35.129 70.258 0.374 4.11 4 66.0 300.2
43 1 0 4 35.195 70.389 0.374 4.1 4 13.5 12.5
44 3 2 2 35.471 70.942 0.377 4.04 8 31.7 136.4
45 2 2 3 36.254 72.508 0.384 3.87 8 74.1 711.4
46 4 0 2 36.411 72.821 0.385 3.83 4 171.3 1887.8
47 3 1 3 36.699 73.397 0.388 3.78 8 175.2 3893.0
48 1 1 4 36.763 73.526 0.388 3.76 8 91.5 1058.6
49 4 2 0 37.917 75.835 0.399 3.56 4 166.4 1652.7
50 4 1 2 37.959 75.918 0.399 3.55 8 96.6 1110.9
51 2 3 2 38.137 76.274 0.401 3.52 8 49.4 288.8
52 2 0 4 38.262 76.523 0.402 3.5 4 166.0 1618.2
53 4 2 1 39.076 78.151 0.409 3.38 8 15.6 27.6
54 3 3 1 39.685 79.37 0.415 3.3 8 181.3 3635.8
55 2 1 4 39.786 79.572 0.415 3.28 8 55.4 338.6
56 0 4 0 40.185 80.37 0.419 3.23 2 207.2 1164.5
57 0 2 4 40.349 80.698 0.42 3.21 4 161.8 1410.1
58 1 3 3 40.891 81.783 0.425 3.15 8 186.2 3664.1
59 3 2 3 41.277 82.553 0.428 3.11 8 62.1 402.2
60 0 4 1 41.326 82.652 0.429 3.1 4 30.8 49.5
61 1 2 4 41.339 82.678 0.429 3.1 8 12.5 16.3
62 5 0 1 41.964 83.929 0.434 3.04 4 118.7 718.9
63 4 0 3 42.176 84.352 0.436 3.02 4 53.1 143.2
64 1 4 1 42.312 84.624 0.437 3.01 8 29.0 85.1
65 4 2 2 42.5 84.999 0.439 2.99 8 160.1 2575.0
66 3 3 2 43.099 86.198 0.444 2.95 8 42.7 180.5
67 3 0 4 43.22 86.441 0.445 2.94 4 35.0 60.4
68 5 1 1 43.46 86.921 0.446 2.92 8 156.3 2395.0
69 4 1 3 43.671 87.342 0.448 2.91 8 26.5 68.4
70 2 3 3 43.844 87.688 0.45 2.89 8 9.6 9.0
71 2 4 0 44.126 88.252 0.452 2.88 4 186.0 1669.1
72 2 2 4 44.287 88.575 0.453 2.87 8 155.9 2336.9
73 0 0 5 44.56 89.12 0.455 2.85 2 99.5 236.9
74 3 1 4 44.713 89.425 0.457 2.84 8 79.8 606.8
75 0 4 2 44.721 89.442 0.457 2.84 4 181.9 1578.7
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 0 1 8.067 16.134 5.489 2539.0 4.1 4.2 5.6
2 1 0 1 11.058 22.117 4.01591 1946.3 3.2 3.2 5.6
3 1 1 1 14.514 29.029 3.07345 61509.2 100.0 100.0 5.6
4 2 0 0 15.16 30.319 2.9455 16254.5 26.4 26.4 5.6
5 0 0 2 16.3 32.6 2.7445 12722.0 20.7 20.6 5.6
6 2 1 0 17.894 35.789 2.50691 671.4 1.1 1.1 5.7
7 0 2 0 18.822 37.644 2.3875 10699.9 17.4 17.3 5.7
8 1 1 2 20.434 40.868 2.20629 787.5 1.3 1.3 5.7
9 2 0 2 22.558 45.115 2.00796 9697.1 15.8 15.5 5.7
10 2 2 0 24.539 49.077 1.85473 8588.9 14.0 13.7 5.7
11 2 1 2 24.592 49.184 1.85096 1032.0 1.7 1.6 5.7
12 3 0 1 24.621 49.242 1.84891 1612.4 2.6 2.6 5.7
13 0 0 3 24.897 49.795 1.82967 698.7 1.1 1.1 5.7
14 0 2 2 25.317 50.634 1.8013 7480.3 12.2 11.9 5.8
15 3 1 1 26.536 53.071 1.72417 11685.1 19.0 18.5 5.8
16 1 1 3 27.997 55.993 1.64092 10852.9 17.6 17.1 5.8
17 2 0 3 29.71 59.419 1.55422 646.2 1.1 1.0 5.8
18 2 2 2 30.083 60.165 1.53672 8295.9 13.5 13.0 5.8
19 1 3 1 31.37 62.741 1.47969 7343.2 11.9 11.5 5.9
20 4 0 0 31.535 63.07 1.47275 1386.5 2.3 2.2 5.9
21 3 2 1 31.798 63.597 1.46182 1457.7 2.4 2.3 5.9
22 0 2 3 32.033 64.065 1.45226 636.1 1.0 1.0 5.9
23 4 1 0 33.184 66.369 1.40733 700.3 1.1 1.1 5.9
24 0 0 4 34.148 68.295 1.37225 1090.6 1.8 1.7 5.9
25 2 2 3 36.254 72.508 1.30254 711.4 1.2 1.1 5.9
26 4 0 2 36.411 72.821 1.29771 1887.8 3.1 2.9 6.0
27 3 1 3 36.699 73.397 1.28894 3893.0 6.3 6.0 6.0
28 1 1 4 36.763 73.526 1.28701 1058.6 1.7 1.6 6.0
29 4 2 0 37.917 75.835 1.25345 1652.7 2.7 2.5 6.0
30 4 1 2 37.959 75.918 1.25229 1110.9 1.8 1.7 6.0
31 2 0 4 38.262 76.523 1.24388 1618.2 2.6 2.5 6.0
32 3 3 1 39.685 79.37 1.20626 3635.8 5.9 5.5 6.0
33 0 4 0 40.185 80.37 1.19375 1164.5 1.9 1.8 6.0
34 0 2 4 40.349 80.698 1.18973 1410.1 2.3 2.1 6.1
35 1 3 3 40.891 81.783 1.17667 3664.1 6.0 5.5 6.1
36 5 0 1 41.964 83.929 1.15196 718.9 1.2 1.1 6.1
37 4 2 2 42.5 84.999 1.14017 2575.0 4.2 3.9 6.1
38 5 1 1 43.46 86.921 1.11983 2395.0 3.9 3.6 6.1
39 2 4 0 44.126 88.252 1.10634 1669.1 2.7 2.5 6.2
40 2 2 4 44.287 88.575 1.10314 2336.9 3.8 3.5 6.2
41 0 4 2 44.721 89.442 1.09468 2185.6 3.6 3.2 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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