iangie
第8楼2013/10/07
假设是铜靶 假设用的石墨单色器 用indialite的cif来fit已经很接近了....这么好的数据不分析真是暴殄天物啊.....
Rexp : 3.69 Rwp : 3.88 Rp : 2.84 GOF : 1.05
Rexp`: 29.41 Rwp`: 30.87 Rp` : 52.59 DW : 1.08
Background
Chebychev polynomial, Coefficient 0 721.28(15)
1 -21.24(27)
2 45.02(24)
3 -19.25(23)
4 6.62(20)
5 4.91(20)
Instrument
Primary radius (mm) 217.5
Secondary radius (mm) 217.5
Simple axial model (mm) 6.155(29)
Corrections
Specimen displacement -0.20521(30)
LP Factor 26.4
Miscellaneous
X Calculation Step 0.02
Peaks Phase 1
Phase name Peaks Phase:0
Type Position I _
Structure 1
Phase name Indialite
R-Bragg 33.658
Spacegroup P6/mcc
Scale 0.00004961(11)
Cell Mass 1364.297
Cell Volume (Å^3) 778.219(13)
Wt% - Rietveld 100.000
Crystallite Size
Cry size Lorentzian (nm) 550(28)
Cry size Gaussian (nm) 258.6(62)
k: 1 LVol-IB (nm) 163.4(39)
k: 0.89 LVol-FWHM (nm) 180.2(39)
Strain
Strain L 0.0002(44)
Strain G 0.2264(37)
e0 0.0566(11)
Crystal Linear Absorption Coeff. (1/cm) 100.3055(17)
Crystal Density (g/cm^3) 2.911096(50)
Lattice parameters
a (Å) 9.811000(75)
c (Å) 9.335648(72)
Site Np x y z Atom Occ Beq
Mg1 12 0.33330 0.66670 0.25000 Mg+2 1 1.28
Si1 6 0.50000 0.50000 0.25000 Si+4 0.1 0.36
Al1 6 0.50000 0.50000 0.25000 Al+3 0.9 0.36
Si2 12 0.36920 0.26410 0.00000 Si+4 0.78 0.44
Al2 12 0.36920 0.26410 0.00000 Al+3 0.22 0.44
O1 24 0.48100 0.34590 0.14330 O-2 1 0.93
O2 12 0.22310 0.29900 0.00000 O-2 1 0.93
剩下的要refine神马原子和位置只有你自己知道了~