PERICLASE

1, t-halite, g-periclase

MgO

Cubic F m3m Z = 4

Fm3m

8 .1 .1992

Ref.Str.:

Sasaki S., Fujino K., Takeuchi Y. (1979)

* Proc. Jpn. Acad., 55, 43

Initial data from BDM-file

 Lattice parameters (cub. angs.,degr.):

a = 4.217 alpha = 90.0

b = 4.217 beta = 90.0
c = 4.217 gamma = 90.0

Unit cell volume (cub. angs.) = 74.99

Molar volume ( cub.cm/mol.) = 11.29

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 Mg = 1.00

2 0.0 0.0 0.5 0.0 O = 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 0.0 0.0 0.5
3 1 0.5 0.0 0.5
4 1 0.5 0.5 0.0
5 1 0.0 0.5 0.5
6 2 0.5 0.0 0.0
7 2 0.5 0.5 0.5
8 2 0.0 0.5 0.0

X-ray density (g/cm cub.) = 3.57

MU (1/cm) = 99.36 Mass attenuation coefficient (cm**2/g) = 27.842

Selected interatomic distances (cation-anion,anion-anion):

NoP Atom Rad.sph. C.N. Distance NoP N.

(angs.) (angs.)

1 Mg 2.52 6
2.1085 2
2.1085 2
2.1085 2
2.1085 2
2.1085 2
2.1085 2
2 O 3.264 12
2.9819 2
2.9819 2
2.9819 2
2.9819 2
2.9819 2
2.9819 2
2.9819 2
2.9819 2
 2.9819 2
2.9819 2
2.9819 2
2.9819 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 1 1 1 18.444 36.888 0.205 17.27 8 13.0 415.2

2 2 0 0 21.427 42.855 0.237 12.37 6 53.9 3840.5
3 2 2 0 31.107 62.215 0.335 5.33 12 43.5 2155.3
4 1 1 3 37.288 74.575 0.393 3.67 24 13.3 278.6
5 2 2 2 39.254 78.507 0.411 3.35 8 36.8 647.0

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 1 1 18.444 36.888 2.43469 415.2 10.8 10.9

5.7
2 2 0 0 21.427 42.855 2.1085 3840.5 100.0 100.0
5.7
3 2 2 0 31.107 62.215 1.49093 2155.3 56.1 54.7
5.8
4 1 1 3 37.288 74.575 1.27147 278.6 7.3 6.9
6.0
5 2 2 2 39.254 78.507 1.21734 647.0 16.8 16.0
6.0