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 ***
***********************
NEODYMIUM
1
Nd
Hexagonal P 6(3)/mmc Z = 4
P6(3)/mmc
10 .7 .1992
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 7-15
R: ATOMIC. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.6579 alpha = 90.0
b = 3.6579 beta = 90.0
c = 11.7992 gamma = 120.0
Unit cell volume (cub. angs.) = 136.72
Molar volume ( cub.cm/mol.) = 20.59
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 Nd = 1.00
2 0.3333 0.6667 0.75 0.0 Nd = 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 0.3333 0.6667 0.75
3 1 0.0 0.0 0.5
4 2 0.6667 0.3333 0.25
X-ray density (g/cm cub.) = 7.0
MU (1/cm) = 2927.382 Mass attenuation coefficient (cm**2/g) = 417.9
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Nd 4.368 12
3.6579 1
3.6579 1
3.6579 1
3.6579 1
3.6579 1
3.6579 1
3.6279 2
3.6279 2
3.6279 2
3.6279 2
3.6279 2
3.6279 2
2 Nd 4.368 12
3.6279 1
3.6279 1
3.6279 1
3.6579 2
3.6579 2
3.6579 2
3.6579 2
3.6579 2
3.6579 2
3.6279 1
3.6279 1
3.6279 1
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 7.502 15.004 0.085 114.37 2 0.0 0.0
2 1 0 0 14.073 28.146 0.158 30.99 6 48.2 2308.3
3 1 0 1 14.582 29.164 0.163 28.73 12 82.8 12642.0
4 0 0 4 15.137 30.274 0.17 26.52 2 189.6 10199.5
5 1 0 2 16.021 32.042 0.179 23.47 12 140.3 29644.9
6 1 0 3 18.193 36.386 0.203 17.8 12 78.3 6998.0
7 1 0 4 20.904 41.809 0.232 13.08 12 43.3 1571.3
8 0 0 6 23.06 46.12 0.254 10.49 2 0.0 0.0
9 1 0 5 24.018 48.036 0.264 9.56 12 71.3 3116.4
10 1 1 0 24.908 49.816 0.273 8.8 6 162.2 7435.9
11 1 1 2 26.163 52.327 0.286 7.87 12 0.0 0.0
12 1 0 6 27.454 54.907 0.299 7.05 12 116.9 6186.8
13 2 0 0 29.099 58.197 0.316 6.18 6 38.0 286.5
14 2 0 1 29.385 58.77 0.319 6.05 12 65.5 1667.0
15 1 1 4 29.706 59.411 0.322 5.9 12 150.6 8593.9
16 2 0 2 30.234 60.468 0.327 5.67 12 112.1 4574.8
17 1 0 7 31.174 62.348 0.336 5.3 12 63.8 1386.0
18 0 0 8 31.484 62.968 0.339 5.19 2 146.7 1194.7
19 2 0 3 31.619 63.238 0.34 5.14 12 63.4 1326.2
20 2 0 4 33.503 67.007 0.358 4.54 12 35.6 370.0
21 1 1 6 35.11 70.221 0.373 4.12 12 0.0 0.0
22 1 0 8 35.176 70.352 0.374 4.1 12 34.8 319.8
23 2 0 5 35.853 71.705 0.38 3.95 12 59.8 907.2
24 2 0 6 38.641 77.282 0.405 3.44 12 100.0 2208.2
25 1 0 9 39.485 78.969 0.413 3.32 12 57.1 695.7
26 2 1 0 40.041 80.081 0.418 3.25 12 32.8 223.8
27 2 1 1 40.288 80.577 0.42 3.22 24 56.6 1322.5
28 0 0 10 40.755 81.51 0.424 3.17 2 0.0 0.0
29 2 1 2 41.029 82.059 0.426 3.13 24 97.1 3795.9
30 2 0 7 41.861 83.723 0.433 3.05 12 55.5 603.9
31 1 1 8 42.138 84.276 0.436 3.03 12 127.8 3173.9
32 2 1 3 42.259 84.518 0.437 3.01 24 55.3 1182.7
33 2 1 4 43.972 87.944 0.451 2.89 24 31.3 363.2
34 1 0 10 44.158 88.316 0.452 2.87 12 93.7 1620.9
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 1 0 0 14.073 28.146 3.16783 2308.3 7.8 7.8 5.6
2 1 0 1 14.582 29.164 3.05949 12642.0 42.6 42.7 5.6
3 0 0 4 15.137 30.274 2.9498 10199.5 34.4 34.5 5.6
4 1 0 2 16.021 32.042 2.79094 29644.9 100.0 100.0 5.6
5 1 0 3 18.193 36.386 2.46711 6998.0 23.6 23.5 5.7
6 1 0 4 20.904 41.809 2.15879 1571.3 5.3 5.3 5.7
7 1 0 5 24.018 48.036 1.89246 3116.4 10.5 10.3 5.7
8 1 1 0 24.908 49.816 1.82895 7435.9 25.1 24.6 5.7
9 1 0 6 27.454 54.907 1.67078 6186.8 20.9 20.4 5.8
10 2 0 1 29.385 58.77 1.56984 1667.0 5.6 5.5 5.8
11 1 1 4 29.706 59.411 1.55441 8593.9 29.0 28.1 5.8
12 2 0 2 30.234 60.468 1.52974 4574.8 15.4 14.9 5.8
13 1 0 7 31.174 62.348 1.48806 1386.0 4.7 4.5 5.8
14 0 0 8 31.484 62.968 1.4749 1194.7 4.0 3.9 5.9
15 2 0 3 31.619 63.238 1.46925 1326.2 4.5 4.3 5.9
16 2 0 4 33.503 67.007 1.39547 370.0 1.2 1.2 5.9
17 1 0 8 35.176 70.352 1.33708 319.8 1.1 1.0 5.9
18 2 0 5 35.853 71.705 1.31514 907.2 3.1 2.9 5.9
19 2 0 6 38.641 77.282 1.23355 2208.2 7.4 7.0 6.0
20 1 0 9 39.485 78.969 1.21138 695.7 2.3 2.2 6.0
21 2 1 1 40.288 80.577 1.19121 1322.5 4.5 4.2 6.1
22 2 1 2 41.029 82.059 1.17341 3795.9 12.8 11.9 6.1
23 2 0 7 41.861 83.723 1.15427 603.9 2.0 1.9 6.1
24 1 1 8 42.138 84.276 1.1481 3173.9 10.7 9.9 6.1
25 2 1 3 42.259 84.518 1.14543 1182.7 4.0 3.7 6.1
26 2 1 4 43.972 87.944 1.10942 363.2 1.2 1.1 6.2
27 1 0 10 44.158 88.316 1.10571 1620.9 5.5 5.0 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)
|