COMM LiMn2O4 Spinel ! Current global Chi2 (Bragg contrib.) = 0.9317E-01 ! Files => DAT-file: spiq_sup, PCR-file: limno4_fd3m5 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 17 2 3 0 0 0 3 0 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 1 0 0 0 0 -3 10 1 1 0 0 1 1 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1 0.107800 0.107800 1.0000 10.000 6.0000 0.1000 0.0000 4.00 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 135 0.10 0.10 0.10 0.10 0.10 0.5827 0.024494 24.4645 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 0.491 257.980 0.000 0.678 206.990 0.000 0.827 179.330 0.000 1.093 136.110 0.000 1.617 73.010 0.000 2.016 43.630 0.000 2.360 34.120 0.000 2.814 25.470 0.000 3.729 19.420 0.000 4.692 17.700 0.000 5.545 15.970 0.000 6.272 16.830 0.000 12.100 14.500 0.000 14.606 13.800 0.000 16.257 13.100 0.000 18.600 11.600 0.000 24.418 9.020 0.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 0.40 26.00 180.00 ! ! Additional scattering factors for Pattern# 1 li+1 -0.00100 0.00000 2 mn+3 -0.04000 0.03900 2 o-2 -0.00600 0.00000 2 ! 14 !Number of refined parameters ! ! Zero Code Sycos Code Sysin Code Lambda Code MORE ->Patt# 1 0.00613 21.00 0.00000 0.00 0.00000 0.00 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 5.46 !------------------------------------------------------------------------------- LiMn2O4 ! !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 1448.525 0 5 1 ! !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref 1 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 ! ! Max_dst(dist) (angles) Bond-Valence Calc. 4.0000 180.0000 BVS ! N_cations N_anions Tolerance(%) / Name or cations/ and Anions 2 1 0.00 LI+1 MN+3 O-2 ! F D 3 M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Li LI+1 0.12500 0.12500 0.12500 1.44070 0.04170 0 0 0 1 0.00 0.00 0.00 101.00 0.00 Mn MN+3 0.50000 0.50000 0.50000 0.58801 0.08340 0 0 0 2 0.00 0.00 0.00 81.00 0.00 O1 O-2 0.26238 0.26238 0.26238 1.36191 0.16670 0 0 0 3 41.00 41.00 41.00 91.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.57306E-07 -0.11456 0.00000 0.00000 0.00000 0.00000 0 11.00000 60.100 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.645769 0.028692 0.007300 0.010003 0.000000 0.000000 0.000000 0 111.000 71.000 31.000 121.000 0.000 0.000 0.000 ! a b c alpha beta gamma 8.264004 8.264004 8.264004 90.000000 90.000000 90.000000 51.00000 51.00000 51.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 0.00394 0.00073 0.00000 0.00000 0.00 0.00 130.10 140.10 341.00 0.00