Crystal structure and stacking faults in the layered honeycomb, delafossite-type materials Ag<sub>3</sub>LiIr<sub>2</sub>O<sub>6</sub> and Ag<sub>3</sub>LiRu<sub>2</sub>O<sub>6</sub>.
Bette, Sebastian; Takayama, Tomohiro; Duppel, Viola; Poulain, Agnieszka; Takagi, Hidenori; Dinnebier, Robert E.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9250–9259; doi:10.1039/c9dt01789e

data_7700108
_publ_section_title
;
 Crystal structure and stacking faults in the layered honeycomb,
 delafossite-type materials Ag<sub>3</sub>LiIr<sub>2</sub>O<sub>6</sub>
 and Ag<sub>3</sub>LiRu<sub>2</sub>O<sub>6</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9250
_journal_page_last               9259
_journal_paper_doi               10.1039/c9dt01789e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'Ag3 Ir2 Li O6'
_chemical_formula_weight         810.973
_chemical_name_common            Ag3LiIr2O6
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           TOPAS
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.065(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2867(8)
_cell_length_b                   9.1501(12)
_cell_length_c                   6.5030(8)
_cell_measurement_temperature    298
_cell_volume                     302.29(7)
_diffrn_ambient_temperature      298
_diffrn_detector
; 
 multi MYTHEN II (Dectris)   
;
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5594
_diffrn_source_type              Ag-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.91
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'SLS (Swiss Light Source)'
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        100.0
_pd_meas_2theta_range_min        2.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        60.0
_pd_proc_2theta_range_min        4.0
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0383
_pd_proc_ls_prof_wR_expected     0.0020
_pd_proc_ls_prof_wR_factor       0.0684
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     39
_refine_ls_R_Fsqd_factor         0.0233
_cod_data_source_file            c9dt01789e2.cif
_cod_data_source_block           Ag3LiIr2O6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700108--7700109.cif.
;
_cod_original_cell_volume        302.30(7)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7700108