Early stage of the single-crystal growth and tipping point of the cationic site preference in Gd-doped Zintl phase thermoelectric materials
Sa, Hayeon; Lee, Junsu; Hong, Yeongjin; Han, Mi-Kyung; Jo, Hongil; Moon, Dohyun; Ok, Kang Min; Kim, Sung-Jin; You, Tae-Soo; CrystEngComm 23 (2021) 7097–7107; doi:10.1039/D1CE00877C

data_7243575
_publ_section_title
;
 Early stage of the single-crystal growth and tipping point of the
 cationic site preference in Gd-doped Zintl phase thermoelectric materials
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7097
_journal_page_last               7107
_journal_paper_doi               10.1039/D1CE00877C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Ca10.42 Gd0.58 Sb9.69'
_chemical_formula_sum            'Ca10.42 Gd0.58 Sb9.69'
_chemical_formula_weight         1688.90
_chemical_name_systematic        Ca10.42(4)Gd0.58Sb9.69(1)
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_block_doi                 10.25505/fiz.icsd.cc27y07g
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-06-14 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9737(6)
_cell_length_b                   11.9737(6)
_cell_length_c                   17.3326(13)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.35
_cell_volume                     2485.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10699
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.350
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.014
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.514
_exptl_crystal_density_meas      4.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2959
_exptl_crystal_preparation       'Thermoelectric properties'
_exptl_crystal_recrystallization_method Arc-melting
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.748
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+32.9340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                638
_reflns_number_total             860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00877c2.cif
_cod_data_source_block           HY0003_180703_0m
_cod_depositor_comments
'Adding full bibliography for 7243575--7243577.cif.'
_cod_database_code               7243575
_shelxl_version_number           2013-3
_shelx_res_checksum              16618
_shelx_hkl_checksum              96511