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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ... 感谢参与,应助指数 +1 转逝流年: 金币+100, ★★★很有帮助, 谢谢您帮我 我再看看这个PCR文件,希望以后有问题还可以向您请教 2012-12-31 21:09:26 转逝流年: 金币+1, ★★★★★最佳答案 2013-01-11 14:59:15
你给的参考文献是中子衍射,你给的数据是铜靶,精修第二个相也就是P4mm的原子位置时不稳定。所以即使精修了,结果可靠性不高。不过从精修的结果来看模型应该没问题,给你个结果供你参考吧:
COMM PFTW
! Current global Chi2 (Bragg contrib.) = 2.207
! Files => DAT-file: PFTW.dat, PCR-file: PFTW
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 5 3 -5 0 0 1 0 0 0 0 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 0 0 0 0 0 0 0
!
! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1
1.540560 1.544390 0.50000 40.000 12.0000 0.7998 0.0000 80.00 0.0000 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
50 0.10 1.00 1.00 1.00 1.00 10.0000 0.010000 80.0000 0.000 0.000
!
!
38 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
0.02266 281.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0
!
! Background coefficients/codes for Pattern# 1 (Chebychev polynomials, up to 24 coefficients)
210.082 -42.251 -15.469 1.134 5.062 -5.738
41.00 51.00 61.00 71.00 81.00 91.00
25.545 -21.371 -13.712 18.353 -4.427 -12.666
101.00 111.00 121.00 131.00 141.00 151.00
9.064 -0.923 -9.973 4.768 1.241 -5.368
161.00 171.00 181.00 191.00 201.00 211.00
4.466 1.707 -2.897 0.000 0.000 0.000
221.00 231.00 241.00 0.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 1.59
!-------------------------------------------------------------------------------
Perowskite Pm3m
!
!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 12278.131 0 5 0
!
P m -3 m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
O1 O 0.00000 0.50000 0.00000 0.78000 0.37500 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Pb1 Pb 0.47147 0.47147 0.47147 0.91000 0.12500 0 0 0 0
361.00 361.00 361.00 0.00 0.00
Fe1 Fe 0.00000 0.00000 0.00000 0.14000 0.06250 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Ti1 Ti 0.00000 0.00000 0.00000 0.14000 0.03125 0 0 0 0
0.00 0.00 0.00 0.00 0.00
W1 W 0.00000 0.00000 0.00000 0.14000 0.03125 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
0.10341E-03 0.71530 0.00000 0.00000 0.00000 0.00000 0
21.00000 351.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.814382 -0.413598 0.124586 0.002568 0.000000 0.000000 0.000000 0
311.000 301.000 291.000 321.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
3.973716 3.973716 3.973716 90.000000 90.000000 90.000000
251.00000 251.00000 251.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
1.00000 0.00000 -0.00641 0.02621 0.00000 0.00000
0.00 0.00 331.00 341.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 2.06
!-------------------------------------------------------------------------------
perovskite P4mm
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
6 0 0 0.0 0.0 1.0 0 0 0 0 0 341.059 0 5 0
!
P 4 m m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Pb1 Pb 0.00000 0.00000 0.61300 1.20000 0.12500 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Fe1 Fe 0.50000 0.50000 0.08400 1.32000 0.06250 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Ti1 Ti 0.50000 0.50000 0.08400 1.32000 0.03125 0 0 0 0
0.00 0.00 0.00 0.00 0.00
W1 W 0.50000 0.50000 0.08400 1.32000 0.03125 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.50000 0.50000 0.55500 1.92000 0.12500 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O2 O 0.50000 0.00000 0.04800 1.57000 0.25000 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
0.13260E-02 0.71530 0.00000 0.00000 0.00000 0.00000 0
11.00000 351.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.814382 -0.413598 0.124586 0.002568 0.000000 0.000000 0.000000 0
311.000 301.000 291.000 321.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
3.956115 3.956115 4.013211 90.000000 90.000000 90.000000
261.00000 261.00000 271.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
1.00000 0.00000 -0.00641 0.02621 0.00000 0.00000
0.00 0.00 331.00 341.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 3 ==> Current R_Bragg for Pattern# 1: 16.60
!-------------------------------------------------------------------------------
Stolzite
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
3 0 0 0.0 0.0 1.0 0 0 0 0 0 1820.190 0 5 0
!
I 41/a <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
W1 W 0.00000 0.25000 0.12500 1.20000 0.25000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
Pb1 Pb 0.00000 0.25000 0.62500 1.32000 0.25000 0 0 0 0
0.00 0.00 0.00 0.00 0.00
O1 O 0.23880 0.11410 0.04290 1.92000 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
0.16297E-05 0.71530 0.00000 0.00000 0.00000 0.00000 0
31.00000 351.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.814382 -0.413598 0.124586 0.002568 0.000000 0.000000 0.000000 0
311.000 301.000 291.000 321.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
5.557831 5.557831 11.525119 90.000000 90.000000 90.000000
371.00000 371.00000 381.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
1.00000 0.00000 -0.00641 0.02621 0.00000 0.00000
0.00 0.00 331.00 341.00 0.00 0.00
! 2Th1/TOF1 2Th2/TOF2 Pattern # 1
10.000 80.000 1 |
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