Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles
Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620013475

data_2108694
_publ_section_title
;
 Ca-doped rare earth perovskite materials for tailored exsolution of metal
 nanoparticles
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620013475
_journal_volume                  76
_journal_year                    2020
_chemical_formula_structural     'Nd0.9 Ca0.1 Fe O3'
_chemical_formula_sum            'Ca0.1 Fe Nd0.9 O3'
_chemical_formula_weight         237.67
_chemical_name_common
;
Neodymium calcium ferrite
;
_chemical_name_systematic
;
Neodymium calcium iron oxide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.568011
_cell_length_b                   7.756535
_cell_length_c                   5.451495
_cell_measurement_temperature    295
_cell_volume                     235.442
_computing_structure_refinement  'HighScore Plus 4.8.0'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'Pert Pro'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1+2~'
_diffrn_radiation_wavelength     1.540598
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    6.70403968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             423.99999503
_pd_instr_cons_illum_flag        no
_pd_meas_2theta_range_inc        0.02000000
_pd_meas_2theta_range_max        116.98302676
_pd_meas_2theta_range_min        15.00302676
_pd_meas_datetime_initiated      '6/21/2018 10:02:36 AM'
_pd_meas_number_of_points        5100
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02000000
_pd_proc_2theta_range_max        116.98302676
_pd_proc_2theta_range_min        15.00302676
_pd_proc_ls_background_function  'Vorhandenen Untergrund benutzen'
_pd_proc_ls_pref_orient_corr     'March/Dollase Modell'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.02697726
_pd_proc_ls_prof_wR_expected     0.02541214
_pd_proc_ls_prof_wR_factor       0.03497077
_pd_proc_number_of_points        5100
_pd_spec_mounting                'Si single crystal'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.37614394
_refine_ls_matrix_type           full
_refine_ls_R_I_factor            0.04255348
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        0.908
_reflns_d_resolution_low         4.435
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_observed          179
_cod_data_source_file            je5034sup1.cif
_cod_data_source_block           Nd0.9_Rietveld
_cod_original_cell_volume        235.441700
_cod_original_formula_sum        'Nd0.9 Ca0.1 Fe O3'
_cod_database_code               2108694
_xact_pref_orient_vector_h       0.00000000
_xact_pref_orient_vector_k       0.00000000
_xact_pref_orient_vector_l       1.00000000
_xact_pref_orient_param          1.000000
_xact_scale_factor               0.000480
_xact_cagliotti_u                0.062119
_xact_cagliotti_v                0.000000
_xact_cagliotti_w                0.053494
_xact_shape_param_1              0.600000
_xact_shape_param_2              0.000000
_xact_shape_param_3              0.000000
_xact_asym_param_1               0.025000
_xact_asym_param_2               0.025000