AA′2Rh6O12: A New Family of Rhodium Oxides Exhibiting High Thermopower Coupled with High Electrical Conductivity
Mizoguchi, Hiroshi; Zakharov, L. N.; Marshall, W. J.; Sleight, A. W.; Subramanian, M. A.; Chemistry of Materials 21 (2009) 994–; doi:10.1021/cm803345s

data_4001001
_publ_section_title
;
 AA&#x2032;2Rh6O12: A New Family of Rhodium Oxides Exhibiting High
 Thermopower Coupled with High Electrical Conductivity
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              994
_journal_paper_doi               10.1021/cm803345s
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Bi0.78 Li2 O12 Rh6'
_chemical_formula_weight         986.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.1263(2)
_cell_length_b                   9.1263(2)
_cell_length_c                   2.98990(10)
_cell_measurement_temperature    173(2)
_cell_volume                     215.664(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            11995
_diffrn_reflns_theta_full        33.28
_diffrn_reflns_theta_max         33.28
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    27.125
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    7.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             437
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+0.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                298
_reflns_number_total             318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm803345s_si_001.cif
_cod_data_source_block           mas488
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4001001