TITLE
LiNiO2 ideal structure
| Instrumental
And Size Broadening |
Radiation
|
X-Ray
|
| ! |
lambda1 |
lambda2 |
ratio |
Wavelength
|
1.5406
|
0.0 |
0.0
|
| !Instrumental aberrations |
zero |
sycos |
sysin |
| Aberrations |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| !Instr. broadening |
u |
v |
w |
x |
Dg |
Dl |
|
| Pseudo-Voigt |
0.11 |
-0.0036 |
0.009 |
0.7000 |
479.26 |
459.87 |
Trim
|
|
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
0.0 |
|
Structural
SPGR R -3 m
| ! |
a |
b |
c |
alpha |
beta |
gamma |
| Avercell
|
2.8659 |
2.8659 |
14.253 |
90 |
90 |
120.0 |
| ! |
a |
b |
c |
gamma |
| Cell
|
2.8659 |
2.8659 |
14.253 |
120.0 |
|
0.0 |
0.0 |
0.0 |
0.0 |
!FullProf Studio commands
| FST_CMD SEQ |
9 1 2
3 1 2 3 1 2 3 |
| FST_CMD
CONN |
Ni O 0.0 2.3 |
| FST_CMD box |
-2
2 -2 2
-0.01 1.01 |
| FST_CMD
stack_vect |
0 0 0.5 |
| !Laue symmetry |
| Symm |
unknown |
| !Number of layer types |
| Nlayers |
3 |
| !Layer width |
| Lwidth |
300 400 |
|
0.0 0.0
|
| Layer 1 |
| !Layer symmetry |
| LSYM |
none |
| !Atom |
name |
number |
x |
y |
z |
Biso |
Occ |
| Atom |
Ni3+ |
1 |
0.000 |
0.000 |
0.000 |
0.8 |
1.0 |
|
|
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| Atom |
O2- |
2 |
1/3 |
1/3 |
-0.075 |
0.8 |
1.0 |
|
|
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| Atom |
O2- |
3 |
2/3 |
1/3 |
0.075 |
0.8 |
1.0 |
|
|
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| Atom |
O2- |
4 |
2/3 |
1/3 |
-0.167 |
0.8 |
1.0 |
|
|
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
Layer 2 = 1
Layer 3 = 1
Stacking
!Stacking type
Recursive
!Number of layers
infinite
| Transitions |
| ! |
probability |
x |
y |
z |
| !Layer 1 to layer 1 |
| LT |
0.00000000
|
0.000000
|
0.000000
|
1/3 |
|
0.000 |
0.00 |
0.000 |
0.000 |
| FW |
0.00
|
0.00
|
0.00
|
0.00
|
0.00
|
0.00 |
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| !Layer
1 to layer
2 |
| LT |
1.00
|
2/3
|
1/3
|
1/3 |
|
21.000000
|
0.000000 |
0.000000 |
0.000000 |
| FW |
0.00
|
0.00
|
0.00
|
0.00
|
0.00
|
0.00 |
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| !Layer
1 to layer
3 |
| LT |
0.00
|
0.00
|
0.000
|
0.000 |
|
0.00 |
0.00 |
0.00 |
0.000 |
| FW |
0.00
|
0.00
|
0.00
|
0.00
|
0.00
|
0.00 |
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| !Layer
2 to layer
1 |
| LT |
0.00
|
0.000000
|
0.000000
|
0.000 |
|
0.00 |
0.000000 |
0.000000 |
0.000 |
| FW |
0.00
|
0.00
|
0.00
|
0.00
|
0.00
|
0.00 |
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| !Layer
2 to layer
2 |
| LT |
0.00000
|
0.000000
|
0.000000
|
0.0000 |
|
0.00 |
0.00 |
0.00 |
0.00 |
| FW |
0.00
|
0.00
|
0.00
|
0.00
|
0.00
|
0.00 |
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
| !Layer
2 to layer
3 |
| LT |
1.00
|
2/3
|
1/3
|
1/3 |
|
31.0 |
0.00 |
0.00 |
0.00 |
| FW |
0.00
|
0.00
|
0.00
|
0.00
|
0.00
|
0.00 |
|
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
CALCULATION
!-----------
!Simulation
{ type of optimization }
!SADP 2 10 1
100 { i_plane,
l_upper, loglin, brightness }
!Powder
2.0 50.0
0.02 Scalef 0.015
Bckg_level 0.0
!STREAK 1 1 0 -5 5 0.01 {
adapt quad, h, k, l0, l1, dl }
!UNBROADEN
!-----------
LMA
Corrmax
30
Maxfun 2400
Tol
0.1E-04
Nprint
0
!-------------
Replace_Files
!----------------------------------------------------------------------
EXPERIMENTAL
!----------------------------------------------------------------------
!!
Filename
Scale factor code
FILE
L282_RT_1262_P.dat
0.054
1.0
Excluded_Regions 0
FFORMAT XYSIGMA
!----------------------------------------------------------------------
!Linear interpolation
!Bgrinter bgr_sim.bgr
!Polynomial Number of coefficients
Bgrcheb
4
!! !Polynomial
coefficients
929.11127
116.54979 -198.29730
-40.87490
0.00
0.00
0.00
0.00
!----------------------------------------------------------------------
!number of pattern backgrounds
!Bgrnum 0
!Pattern file Filename
Scale
factor code
Hkl-file
!Bgrpatt
filename.sub
0.026000
0.00
filename.hkl