Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
ABELLAITE
1
NaPb(2)[CO(3)](2)(OH)
Hexagonal P 6(3)mc Z = 2
P6(3)mc
19 .10 .17
Ref.Str.:
Ibanez-Insa J., Elvira J.J., Oriols N., Llovet X., Vinals J. (2017)
* Eur. J. Mineral., 29, DOI: 10.1127/ejm/2017/0029-2630
L: $Na0.96 Ca0.04 Pb1.98 C2 O7 H1$
R: Locality - the Eureka mine, Lleida province, Catalonia, Spain.
Coordinates of atom in pos.7 have been corrected. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.254 alpha = 90.0
b = 5.254 beta = 90.0
c = 13.45 gamma = 120.0
Unit cell volume (cub. angs.) = 321.54
Molar volume ( cub.cm/mol.) = 96.84
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.656 0.0 Na = 1.00
2 0.6667 0.3333 0.821 0.0 Pb = 1.00
3 0.3333 0.6667 0.993 0.0 Pb = 1.00
4 0.0 0.0 0.78 0.0 C = 1.00
5 0.0 0.0 0.99 0.0 C = 1.00
6 0.7 0.85 0.77 0.0 O = 1.00
7 0.25 0.125 0.05 0.0 O = 1.00
8 0.6667 0.3333 0.65 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.656
2 2 0.6667 0.3333 0.821
3 3 0.3333 0.6667 0.993
4 4 0.0 0.0 0.78
5 5 0.0 0.0 0.99
6 6 0.7 0.85 0.77
7 7 0.25 0.125 0.05
8 8 0.6667 0.3333 0.65
9 6 0.15 0.85 0.77
10 6 0.15 0.3 0.77
11 7 0.875 0.125 0.05
12 7 0.875 0.75 0.05
13 1 0.6667 0.3333 0.156
14 2 0.3333 0.6667 0.321
15 3 0.6667 0.3333 0.493
16 4 0.0 0.0 0.28
17 5 0.0 0.0 0.49
18 6 0.3 0.15 0.27
19 7 0.75 0.875 0.55
20 8 0.3333 0.6667 0.15
21 6 0.85 0.15 0.27
22 6 0.85 0.7 0.27
23 7 0.125 0.875 0.55
24 7 0.125 0.25 0.55
X-ray density (g/cm cub.) = 5.92
MU (1/cm) = 1014.272 Mass attenuation coefficient (cm**2/g) = 171.312
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.808 6
2.266 6
2.2657 6
2.266 6
2.3722 7
2.3719 7
2.3722 7
2 Pb 3.144 7
2.7196 6
2.7191 6
2.3 8
2.7193 6
2.7194 6
2.7191 6
2.7195 6
3 Pb 3.144 7
2.7625 7
2.763 7
2.7627 7
2.7628 7
2.763 7
2.7624 7
2.1116 8
4 C 1.872 3
1.3716 6
1.3717 6
1.3716 6
5 C 1.872 3
1.3947 7
1.3947 7
1.3947 7
6 O 3.264 7
3.0867 8
3.0871 8
2.3643 6
2.8897 6
2.3643 6
2.8897 6
2.9677 7
7 O 3.264 5
1.9702 7
1.9702 7
2.9677 6
2.9758 8
2.9753 8
8 O 3.264 12
3.0871 6
3.0867 6
3.0869 6
3.087 6
3.0867 6
3.0871 6
2.9758 7
2.9753 7
2.9756 7
2.9756 7
2.9753 7
2.9758 7
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 2 6.577 13.154 0.074 149.48 2 92.9 2497.1
2 1 0 0 9.746 19.493 0.11 66.87 6 108.6 4576.8
3 1 0 1 10.295 20.59 0.116 59.71 12 111.6 8626.2
4 1 0 2 11.794 23.588 0.133 44.99 12 51.9 1408.6
5 0 0 4 13.243 26.486 0.149 35.26 2 208.2 2957.2
6 1 0 3 13.957 27.915 0.157 31.54 12 234.3 20102.1
7 1 0 4 16.55 33.099 0.185 21.88 12 23.1 135.2
8 1 1 0 17.051 34.101 0.19 20.51 6 290.5 10041.2
9 1 1 2 18.348 36.697 0.204 17.47 12 99.3 1999.8
10 1 0 5 19.43 38.859 0.216 15.39 12 99.4 1766.1
11 2 0 0 19.79 39.58 0.22 14.78 6 152.6 1996.3
12 2 0 1 20.083 40.167 0.223 14.3 12 143.7 3425.9
13 0 0 6 20.098 40.195 0.223 14.28 2 249.4 1718.0
14 2 0 2 20.942 41.885 0.232 13.03 12 38.0 218.2
15 1 1 4 21.845 43.69 0.242 11.85 12 108.1 1606.2
16 2 0 3 22.314 44.627 0.246 11.3 12 237.7 7406.9
17 1 0 6 22.523 45.046 0.249 11.06 12 140.4 2530.8
18 2 0 4 24.129 48.258 0.265 9.46 12 67.1 495.3
19 1 0 7 25.796 51.592 0.282 8.13 12 113.9 1224.5
20 2 0 5 26.323 52.646 0.288 7.76 12 44.1 175.4
21 2 1 0 26.609 53.218 0.291 7.57 12 126.8 1413.8
22 2 1 1 26.843 53.685 0.293 7.42 24 80.3 1110.7
23 1 1 6 26.854 53.708 0.293 7.42 12 261.6 5889.7
24 0 0 8 27.268 54.537 0.297 7.16 2 26.6 9.8
25 2 1 2 27.536 55.072 0.3 7.01 24 38.7 243.3
26 2 1 3 28.667 57.334 0.311 6.4 24 189.3 5321.7
27 2 0 6 28.842 57.684 0.313 6.31 12 107.9 851.8
28 1 0 8 29.238 58.475 0.317 6.12 12 46.7 154.8
29 2 1 4 30.204 60.408 0.327 5.69 24 53.1 371.8
30 3 0 0 30.522 61.044 0.33 5.56 6 230.5 1712.8
31 3 0 1 30.736 61.472 0.332 5.47 12 21.7 30.0
32 3 0 2 31.374 62.748 0.338 5.23 12 87.7 466.3
33 2 0 7 31.65 63.301 0.341 5.13 12 111.5 740.2
34 2 1 5 32.114 64.228 0.345 4.97 24 92.4 983.9
35 3 0 3 32.421 64.843 0.348 4.87 12 14.7 12.1
36 1 0 9 32.855 65.71 0.352 4.73 12 195.3 2092.7
37 1 1 8 32.953 65.906 0.353 4.7 12 67.0 244.6
38 3 0 4 33.858 67.717 0.362 4.44 12 88.9 407.1
39 2 1 6 34.369 68.738 0.366 4.3 24 104.8 1097.3
40 2 0 8 34.728 69.457 0.37 4.21 12 20.6 20.8
41 0 0 10 34.939 69.877 0.372 4.16 2 85.0 58.1
42 3 0 5 35.664 71.328 0.378 3.99 12 22.5 23.4
43 2 2 0 35.904 71.809 0.381 3.94 6 255.2 1489.1
44 1 0 10 36.669 73.339 0.388 3.78 12 67.3 199.1
45 2 2 2 36.692 73.384 0.388 3.78 12 76.6 257.7
46 2 1 7 36.949 73.898 0.39 3.73 24 98.5 839.8
47 3 1 0 37.617 75.234 0.396 3.61 12 97.6 399.2
48 3 1 1 37.811 75.622 0.398 3.58 24 88.4 648.2
49 3 0 6 37.821 75.641 0.398 3.57 12 229.2 2179.8
50 2 0 9 38.075 76.149 0.4 3.53 12 149.3 913.5
51 3 1 2 38.392 76.783 0.403 3.48 24 37.4 113.2
52 2 2 4 39.02 78.039 0.409 3.39 12 119.6 562.7
53 3 1 3 39.353 78.706 0.412 3.34 24 176.7 2420.5
54 2 1 8 39.845 79.691 0.416 3.27 24 27.0 55.5
55 1 1 10 40.046 80.091 0.418 3.25 12 116.0 507.6
56 3 0 7 40.318 80.635 0.42 3.22 12 7.4 2.1
57 3 1 4 40.689 81.378 0.423 3.17 24 37.3 102.3
58 1 0 11 40.717 81.433 0.423 3.17 12 50.2 92.6
59 2 0 10 41.705 83.41 0.432 3.07 12 42.0 62.9
60 3 1 5 42.393 84.786 0.438 3.0 24 62.6 273.6
61 4 0 0 42.622 85.243 0.44 2.98 6 108.3 203.3
62 4 0 1 42.81 85.62 0.441 2.97 12 89.8 278.2
63 2 2 6 42.819 85.639 0.441 2.97 12 198.9 1362.4
64 2 1 9 43.066 86.133 0.443 2.95 24 181.0 2242.5
65 3 0 8 43.156 86.312 0.444 2.94 12 65.2 145.3
66 4 0 2 43.375 86.75 0.446 2.93 12 32.7 36.3
67 0 0 12 43.412 86.824 0.446 2.92 2 186.6 196.9
68 4 0 3 44.316 88.631 0.453 2.87 12 172.3 987.2
69 3 1 6 44.463 88.927 0.455 2.86 24 98.9 648.7
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 2 6.577 13.154 6.725 2497.1 12.4 12.5 5.6
2 1 0 0 9.746 19.493 4.5501 4576.8 22.8 22.9 5.6
3 1 0 1 10.295 20.59 4.31014 8626.2 42.9 43.1 5.6
4 1 0 2 11.794 23.588 3.76855 1408.6 7.0 7.0 5.6
5 0 0 4 13.243 26.486 3.3625 2957.2 14.7 14.7 5.6
6 1 0 3 13.957 27.915 3.19354 20102.1 100.0 100.0 5.6
7 1 1 0 17.051 34.101 2.627 10041.2 50.0 49.7 5.7
8 1 1 2 18.348 36.697 2.44693 1999.8 9.9 9.9 5.7
9 1 0 5 19.43 38.859 2.3156 1766.1 8.8 8.7 5.7
10 2 0 0 19.79 39.58 2.27505 1996.3 9.9 9.8 5.7
11 2 0 1 20.083 40.167 2.24319 5144.0 25.6 25.3 5.7
12 2 0 2 20.942 41.885 2.15507 218.2 1.1 1.1 5.7
13 1 1 4 21.845 43.69 2.07013 1606.2 8.0 7.9 5.7
14 2 0 3 22.314 44.627 2.02879 7406.9 36.8 36.3 5.7
15 1 0 6 22.523 45.046 2.01087 2530.8 12.6 12.4 5.7
16 2 0 4 24.129 48.258 1.88428 495.3 2.5 2.4 5.7
17 1 0 7 25.796 51.592 1.77008 1224.5 6.1 5.9 5.8
18 2 1 0 26.609 53.218 1.71978 1413.8 7.0 6.9 5.8
19 1 1 6 26.854 53.708 1.70522 7000.4 34.8 33.9 5.8
20 2 1 2 27.536 55.072 1.66616 243.3 1.2 1.2 5.8
21 2 1 3 28.667 57.334 1.60569 5321.7 26.5 25.7 5.8
22 2 0 6 28.842 57.684 1.59677 851.8 4.2 4.1 5.8
23 2 1 4 30.204 60.408 1.53113 371.8 1.8 1.8 5.8
24 3 0 0 30.522 61.044 1.5167 1712.8 8.5 8.2 5.8
25 3 0 2 31.374 62.748 1.47954 466.3 2.3 2.2 5.9
26 2 0 7 31.65 63.301 1.46794 740.2 3.7 3.5 5.9
27 2 1 5 32.114 64.228 1.44896 983.9 4.9 4.7 5.9
28 1 0 9 32.855 65.71 1.41982 2092.7 10.4 10.0 5.9
29 1 1 8 32.953 65.906 1.41608 244.6 1.2 1.2 5.9
30 3 0 4 33.858 67.717 1.38256 407.1 2.0 1.9 5.9
31 2 1 6 34.369 68.738 1.36448 1097.3 5.5 5.2 5.9
32 2 2 0 35.904 71.809 1.3135 1489.1 7.4 7.0 5.9
33 2 2 2 36.692 73.384 1.28914 456.8 2.3 2.1 6.0
34 2 1 7 36.949 73.898 1.28145 839.8 4.2 3.9 6.0
35 3 1 0 37.617 75.234 1.26197 399.2 2.0 1.9 6.0
36 3 0 6 37.821 75.641 1.25618 2828.0 14.1 13.2 6.0
37 2 0 9 38.075 76.149 1.24906 913.5 4.5 4.3 6.0
38 2 2 4 39.02 78.039 1.22347 562.7 2.8 2.6 6.0
39 3 1 3 39.353 78.706 1.21476 2420.5 12.0 11.2 6.0
40 1 1 10 40.046 80.091 1.19721 507.6 2.5 2.3 6.0
41 3 1 5 42.393 84.786 1.14249 273.6 1.4 1.3 6.1
42 4 0 0 42.622 85.243 1.13752 203.3 1.0 0.9 6.1
43 2 2 6 42.819 85.639 1.13328 1640.6 8.2 7.5 6.1
44 2 1 9 43.066 86.133 1.12804 2242.5 11.2 10.2 6.1
45 4 0 3 44.316 88.631 1.10259 987.2 4.9 4.5 6.2
46 3 1 6 44.463 88.927 1.09969 648.7 3.2 2.9 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)
|