Hypervalent Bismuthides La3MBi5 (M = Ti, Zr, Hf) and Related Antimonides: Absence of Superconductivity
Murakami, Taito; Yamamoto, Takafumi; Takeiri, Fumitaka; Nakano, Kousuke; Kageyama, Hiroshi; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00031

data_4345659
_publ_section_title
;
 Hypervalent Bismuthides La3MBi5 (M = Ti, Zr, Hf) and Related Antimonides:
 Absence of Superconductivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00031
_journal_year                    2017
_chemical_formula_moiety         La3HfBi5
_chemical_formula_structural     La3HfBi5
_chemical_formula_sum            'Bi5 Hf La3'
_chemical_formula_weight         1640.1
_chemical_name_common            La3HfBi5
_chemical_name_systematic        La3HfBi5
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.75092(8)
_cell_length_b                   9.75092(8)
_cell_length_c                   6.50865(8)
_cell_measurement_temperature    293
_cell_volume                     535.936(9)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41987
_exptl_absorpt_coefficient_mu    26.417
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.1634
_exptl_crystal_F_000             498
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        79.380
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7938
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        76.28
_pd_proc_2theta_range_min        3.4
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0441
_pd_proc_ls_prof_wR_expected     0.0214
_pd_proc_ls_prof_wR_factor       0.0737
_refine_ls_goodness_of_fit_all   3.44
_refine_ls_number_constraints    0
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.0420
_refine_ls_shift/su_mean         0.0074
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0817
_refine_ls_wR_factor_gt          0.0774
_cod_data_source_file            ic7b00031_si_002.cif
_cod_data_source_block           C
_cod_depositor_comments
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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/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'Bi5 Hf1 La3'
_cod_database_code               4345659