******************************************************************************** General Structure Analysis System-II Crystal Structure Refinement by Robert B. Von Dreele & Brian H. Toby Argonne National Laboratory(C), 2010 This product includes software developed by the UChicago Argonne, LLC, as Operator of Argonne National Laboratory. Please cite: B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013) ******************************************************************************** Least squares controls: Refinement type: analytic Hessian Maximum number of cycles: 3 Regularize hydrogens (if any): False Initial shift factor: 1.000 Phases: Phase name: La Mn O3 ======================================================================================================================================= X-ray scattering factors: Symbol fa fb fc --------------------------------------------------------------------------------------------------- Mn 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740 83.75430 1.08960 O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 La 20.57800 19.59900 11.37270 3.28719 2.94817 0.24447 18.77260 133.12400 2.14678 Neutron scattering factors: Symbol isotope mass b resonant terms --------------------------------------------------------------------------------------------------- Mn Nat. Abund. 54.938 -0.375 O Nat. Abund. 15.999 0.581 La Nat. Abund. 138.906 0.824 Space Group: P n m a The lattice is centrosymmetric primitive orthorhombic The Laue symmetry is mmm The lattice point group is mmm Multiplicity of a general site is 8 The inversion center is located at 0,0,0 The equivalent positions are: ( 1) X, Y, Z ( 2) 1/2-X, 1/2+Y, 1/2+Z ( 3) X, 1/2-Y, Z ( 4) 1/2-X, -Y, 1/2+Z Atoms: name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- La1 La XU 0.04863 0.25000 -0.00799 1.000 m(y) 4 I 0.00286 Mn2 Mn XU 0.00000 0.00000 0.50000 1.000 -1 4 I 0.00295 O3 O XU 0.48786 0.25000 0.07435 1.000 m(y) 4 I 0.00411 O4 O XU 0.30511 0.03861 0.72480 1.000 1 8 I 0.00450 Unit cell: a = 5.73272 b = 7.67369 c = 5.53545 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 243.510 Refine? True Spherical harmonics texture: Order:0 Phase name: La Mn O3 mag ======================================================================================================================================= X-ray scattering factors: Symbol fa fb fc --------------------------------------------------------------------------------------------------- Mn 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740 83.75430 1.08960 Neutron scattering factors: Symbol isotope mass b resonant terms --------------------------------------------------------------------------------------------------- Mn Nat. Abund. 54.938 -0.375 Magnetic scattering factors: Symbol mfa mfb mfc --------------------------------------------------------------------------------------------------- Mn 0.24380 0.14720 0.61890 0.00000 24.96300 15.67300 6.54000 0.00000 -0.01050 Magnetic scattering factors: Symbol nfa nfb nfc --------------------------------------------------------------------------------------------------- Mn 2.66810 1.75610 0.36750 0.00000 16.06000 5.64000 2.04900 0.00000 0.00170 Space Group: P n m a The lattice is centrosymmetric primitive orthorhombic The Laue symmetry is mmm The lattice point group is mmm Multiplicity of a general site is 8 The inversion center is located at 0,0,0 The equivalent positions are: ( 1) X, Y, Z ( 2) 1/2-X, 1/2+Y, 1/2+Z ( 3) X, 1/2-Y, Z ( 4) 1/2-X, -Y, 1/2+Z Atoms: name type refine? x y z frac site sym mult I/A Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Mn2 Mn UM 0.00000 0.00000 0.50000 1.000 -1 4 I 0.00295 Magnetic moments: name type refine? Mx My Mz --------------------------------------------------------------------------------------------------------------------------------------- Mn2 Mn UM 3.65863 0.00000 0.00000 Unit cell: a = 5.73272 b = 7.67369 c = 5.53545 alpha = 90.000 beta = 90.000 gamma = 90.000 volume = 243.510 Refine? True Spherical harmonics texture: Order:0 Phase: La Mn O3 in histogram: PWDR LaMnO3_50k.gsas Bank 1 ======================================================================================================================================= Phase fraction : 1.0000 Refine? False Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 values: 0 0 0 refine: False False False Phase: La Mn O3 mag in histogram: PWDR LaMnO3_50k.gsas Bank 1 ======================================================================================================================================= Phase fraction : 1.0000 Refine? 0.0 Extinction coeff: 0.0000 Refine? False March-Dollase PO: 1.0000 Refine? False Axis: 0 0 1 Size model : isotropic equatorial: 1.000 Refine? False LG mixing coeff.: 1.0000 Refine? False Mustrain model: isotropic equatorial: 1000.0 Refine? False LG mixing coeff.: 1.0000 Refine? False Hydrostatic/elastic strain: names : D11 D22 D33 values: 0 0 0 refine: False False False Histogram: PWDR LaMnO3_50k.gsas Bank 1 histogram Id: 0 ======================================================================================================================================= Instrument type: Debye-Scherrer Histogram limits: 6.00 deg to 156.00 deg Sample Parameters: Goniometer omega = 0.00, chi = 0.00, phi = 0.00 name : Scale Absorption DisplaceX DisplaceY value : 5154.5990 0.0000 76.7379 -146.1147 refine: True False True True Instrument Parameters: name : Azimuth Bank Lam Polariz. SH/L U V value : 0.000000 1.000000 1.540300 0.000000 0.052843 239.700000 -298.200000 refine: False False False True False False name : W X Y Z Zero value : 180.800000 0.000000 0.000000 0.000000 0.000400 refine: False False False False False Background function: chebyschev Refine? True Coefficients: 194.248 -24.226 66.587 -152.276 2.499 106.669 Refinement results: --------------------------------------------------------------------------------------------------------------------------------------- Number of function calls: 3 No. of observations: 3001 No. of parameters: 25 User rejected: 0 Sp. gp. extinct: 0 Refinement time = 6.267s, 6.267s/cycle, for 1 cycles wR = 6.29%, chi**2 = 4855.3, GOF = 1.28 ---------------------------------------------------------------------------------------------------------------------------------- Variables generated by constraints name : 1::AUiso:0 1::A0 1::A1 1::A2 value : 0.0030 0.0304 0.0170 0.0326 sig : 0.0004 0.0000 0.0000 0.0000 Phases: Result for phase: La Mn O3 ======================================================================================================================================= Reciprocal metric tensor: names : A11 A22 A33 A12 A13 A23 values: 0.030428398 0.016982113 0.032635799 0.000000000 0.000000000 0.000000000 esds : 0.000001132 0.000000662 0.000001216 New unit cell: names : a b c alpha beta gamma Volume values: 5.732716 7.673688 5.535449 90.0000 90.0000 90.0000 243.510 esds : Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- La1 La: values: 0.04863 0.25000 -0.00799 1.000 0.00286 sig : 0.00018 0.00022 0.00023 Mn2 Mn: values: 0.00000 0.00000 0.50000 1.000 0.00296 sig : 0.000 0.00043 O3 O: values: 0.48786 0.25000 0.07436 1.000 0.00411 sig : 0.00026 0.00026 0.00032 O4 O: values: 0.30510 0.03861 0.72480 1.000 0.00450 sig : 0.00018 0.00014 0.00019 0.00023 Result for phase: La Mn O3 mag ======================================================================================================================================= Reciprocal metric tensor: names : A11 A22 A33 A12 A13 A23 values: 0.030428398 0.016982113 0.032635799 0.000000000 0.000000000 0.000000000 esds : 0.000001132 0.000000662 0.000001216 New unit cell: names : a b c alpha beta gamma Volume values: 5.732716 7.673688 5.535449 90.0000 90.0000 90.0000 243.510 esds : 0.000107 0.000150 0.000103 0.011 Atoms: name x y z frac Uiso U11 U22 U33 U12 U13 U23 --------------------------------------------------------------------------------------------------------------------------------------- Mn2 Mn: values: 0.00000 0.00000 0.50000 1.000 0.00296 sig : 0.00043 Magnetic Moments: name Mx My Mz |Mag| --------------------------------------------------------------------------------------------------------------------------------------- Mn2 Mn: values: 3.657 0.000 0.000 3.657 sig : 0.014 Phase: La Mn O3 in histogram: PWDR LaMnO3_50k.gsas Bank 1 ======================================================================================================================================= Final refinement RF, RF^2 = 2.52%, 3.48% on 275 reflections Durbin-Watson statistic = 0.759 Bragg intensity sum = 5.22e+05 Phase: La Mn O3 mag in histogram: PWDR LaMnO3_50k.gsas Bank 1 ======================================================================================================================================= Final refinement RF, RF^2 = 6.37%, 24.23% on 170 reflections Durbin-Watson statistic = 0.759 Bragg intensity sum = 5.6e+04 Phase fraction : 1.00000, sig 0.00000 Weight fraction : 0.00000, sig 0.00000 Histogram: PWDR LaMnO3_50k.gsas Bank 1 histogram Id: 0 ======================================================================================================================================= PWDR histogram weight factor = 1.000 Final refinement wR = 6.29% on 3001 observations in this histogram Other residuals: R = 4.86%, R-bkg = 4.33%, wR-bkg = 6.29% wRmin = 4.95% Instrument type: Debye-Scherrer Sample Parameters: names : Scale Absorption DisplaceX DisplaceY values: 5155.2154 0.0000 77.5575 -146.1529 sig : 25.3179 35.0433 44.4219 Instrument Parameters: names : Bank Lam Polariz. SH/L U V value : 1.000000 1.540300 0.000000 0.052817 239.700000 -298.200000 sig : 0.000935 Instrument Parameters: names : W X Y Z Zero value : 180.800000 0.000000 0.000000 0.000000 0.000400 sig : Background function: chebyschev value : 194.2 -24.19 67 -153.1 2.229 107.3 sig : 0.786 3.07 5.337 12.67 6.334 11.83 Background sums: empirical 6.51e+05, Debye 0, peaks 0, Total 6.51e+05