Half-Metallicity in Pb2CoReO6Double Perovskite and High Magnetic Ordering Temperature in Pb2CrReO6Perovskite
Retuerto, Maria; Li, Man-Rong; Stephens, Peter W.; Sánchez-Benítez, Javier; Deng, Xiaoyu; Kotliar, Gabriel; Croft, Mark C.; Ignatov, Alexander; Walker, David; Greenblatt, Martha; Chemistry of Materials 27 (2015) 4450–; doi:10.1021/acs.chemmater.5b01442

data_4002217
_publ_section_title
;
 Half-Metallicity in Pb2CoReO6Double Perovskite and High Magnetic Ordering
 Temperature in Pb2CrReO6Perovskite
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4450
_journal_paper_doi               10.1021/acs.chemmater.5b01442
_journal_volume                  27
_journal_year                    2015
_chemical_formula_structural     'Pb Cr0.5 Re0.5 O3'
_chemical_formula_sum            'Cr0.5 O3 Pb Re0.5'
_chemical_formula_weight         374.97
_chemical_name_common
;
lead cobalt rhenium oxide
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.93936(1)
_cell_length_b                   3.93936(1)
_cell_length_c                   3.93936(1)
_cell_measurement_temperature    298
_cell_volume                     61.1332(3)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       spec
_computing_publication_material  'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic'
_diffrn_ambient_temperature      298
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'channel-cut Si(111)'
_diffrn_radiation_wavelength     0.70018
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       BB1084_refinement
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_scan_method             step
_pd_phase_name                   Pb2CrReO6
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
3-rd order Chebyshev plus 1/2theta plus four broad pseudo-Voigts
;
_pd_proc_ls_pref_orient_corr
; 
none 
;
_pd_proc_ls_profile_function
;
TOPAS Simple_Axial_Model function with Rp=9999,Rs=300
sample full width = detector full width = 8 mm
Peaks have pseudo-Voigt shape.
;
_pd_proc_ls_prof_R_factor        .0560
_pd_proc_ls_prof_wR_expected     .0183
_pd_proc_ls_prof_wR_factor       .0774
_pd_spec_mounting
;
sealed capillary, spun during data collection
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   capillary
_pd_spec_size_axial              8
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   4.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.014
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cm5b01442_si_001.cif
_cod_data_source_block           BB1084
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        61.133(1)
_cod_original_sg_symbol_Hall     -p_4_2_3
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               4002217
_pd_ambient_temperature          298