Ordering of Pd2+ and Pd4+ in the Mixed-Valent Palladate KPd2O3
Rodion V. Panin; Nellie R. Khasanova; Catherine Bougerol; Walter Schnelle; Gustaaf Van Tendeloo; Evgeny V. Antipov; Inorganic Chemistry 49 (2010) 1295–1297; doi:10.1021/ic902187a

data_4314864
_publ_contact_author_address
'Department of Chemistry, Moscow State University, 119991 Moscow, Russia'
_publ_contact_author_email       nellie@icr.chem.msu.ru
_publ_contact_author_fax         7-(495)-9394788
_publ_contact_author_name        'Nellie R. Khasanova'
_publ_contact_author_phone       7-(495)-9393490
_publ_section_title
;
 Ordering of Pd2+ and Pd4+ in the Mixed-Valent Palladate KPd2O3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1295
_journal_page_last               1297
_journal_paper_doi               10.1021/ic902187a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'O3 Pd2, K'
_chemical_formula_structural     'K Pd2 O3'
_chemical_formula_sum            'K O3 Pd2'
_chemical_formula_weight         299.9
_chemical_name_common            'Potassium Palladate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           'Jana2000 Version : 05/12/2003'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.0730(9)
_cell_length_b                   6.0730(9)
_cell_length_c                   18.777(3)
_cell_measurement_temperature    293
_cell_volume                     599.74(16)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'linear PSD'
_diffrn_measurement_device_type  'STADI-P STOE'
_diffrn_radiation_monochromator  'Ge monochromator, primary beam'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    82.82
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    4.9804
_exptl_crystal_F_000             810
_pd_char_colour                  dark-brown
_pd_instr_location               'STOE, STADI-P, MSU, Department of Chemistry'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        109.990
_pd_meas_2theta_range_min        12.000
_pd_meas_number_of_points        9800
_pd_meas_scan_method             step
_pd_prep_temperature             923
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        109.99
_pd_proc_2theta_range_min        12
_pd_proc_ls_background_function  '15 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0426
_pd_proc_ls_prof_wR_expected     0.0506
_pd_proc_ls_prof_wR_factor       0.0564
_pd_proc_wavelength              1.54056
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.0181
_refine_ls_shift/su_mean         0.0040
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0510
_cod_data_source_file            ic902187a_si_001.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4314864
_cod_database_fobs_code          4314864