Robust Narrow-Gap Semiconducting Behavior in Square-Net La3Cd2As6
Piva, Mario M.; Rahn, Marein C.; Thomas, Sean M.; Scott, Brian L.; Pagliuso, Pascoal G.; Thompson, Joe D.; Schoop, Leslie M.; Ronning, Filip; Rosa, Priscila F. S.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c00797

data_4003945
_publ_section_title
;
 Robust Narrow-Gap Semiconducting Behavior in Square-Net La3Cd2As6
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00797
_journal_year                    2021
_chemical_formula_sum            'As6 Cd2 Ce3'
_chemical_formula_weight         1094.7
_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'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 100.84(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   21.621(9)
_cell_length_b                   4.0634(14)
_cell_length_c                   12.224(2)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.57
_cell_volume                     1054.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CrysAlisPro - imported SAXI images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.185
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4258
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         1.7
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    35.261
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    6.8937
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1872
_refine_ls_extinction_coef       191(13)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.61
_refine_ls_goodness_of_fit_ref   1.70
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2601
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0483
_refine_ls_shift/su_mean         0.0171
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                913
_reflns_number_total             4258
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c00797_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003945