请大家帮忙看看以下中子衍射的PRC文件,精修结果一直不理想,希望大家帮助分析一下原因。谢谢了。另外附上中子衍射实验数据(.dat Fullprof-Winplotr格式选择Old DIA)
COMM Mg2CoH5
! Current global Chi2 (Bragg contrib.) = 1430.
! Files => DAT-file: Mg2CoD5.dat,
PCR-file: Mg2CoD5
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
1 7 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1
!
!Ipr Ppl Ioc Mat
PCR Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
0 0 1 0 1 0 4 0 0 3 1 0 0 0 0 0 0
!
! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1
1.225677 1.225677 1.00000 40.000 8.0000 0.9100 0.0000 0.00 0.0000 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
25 0.10 1.00 1.00 1.00 1.00 4.5000 0.050000 121.0000 0.000 0.000
!
!
12 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
16.08812 11.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0
! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree)
5499.421 560.705 -669.793 0.000 0.000 0.000
31.00 61.00 111.00 0.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 97.08
!-------------------------------------------------------------------------------
Mg2CoH5
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
5 0 0 0.0 0.0 1.0 0 0 0 0 0 235.166 0 7 0
!
P 4/n m m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Mg1 Mg 0.75000 0.25000 0.00000 0.00000 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Mg2 Mg 0.75000 0.25000 0.50000 0.00000 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Co1 Co 0.25000 0.25000 0.60641 0.00000 1.00000 0 0 0 0
0.00 0.00 101.00 0.00 0.00
D1 D 0.25000 0.25000 2.19502 0.00000 1.00000 0 0 0 0
0.00 0.00 91.00 0.00 0.00
D2 D 0.68054 0.68054 0.37385 0.00000 1.00000 0 0 0 0
81.00 81.00 71.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.36765E-01 0.00000 0.00000 0.00000 0.00000 0.00000 0
21.00000 0.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.395433 -0.485402 0.206249 0.018961 0.015373 0.000000 0.000000 0
0.000 0.000 0.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
4.824020 4.824020 8.176416 90.000000 90.000000 90.000000
41.00000 41.00000 51.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L
0.00000 0.00000 0.03100 0.05600 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 0.01
!-------------------------------------------------------------------------------
MgD2
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
2 0 0 0.0 0.0 1.0 0 0 0 0 0 56.642 0 7 0
!
P 42/m n m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Mg1 Mg 0.00000 0.00000 0.00000 0.00000 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
D1 D 0.30600 0.30600 0.00000 0.00000 1.00000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.10000E-09 0.00000 0.00000 0.00000 0.00000 0.00000 0
120.00000 0.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.395433 -0.485402 0.206249 0.018961 0.015373 0.000000 0.000000 0
0.000 0.000 0.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
4.502500 4.502501 3.012300 90.000000 90.000000 90.000000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
! 2Th1/TOF1 2Th2/TOF2 Pattern # 1
4.500 121.000 1