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_7243577
_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         'Ca10.64 Gd0.36 Sb9.63'
_chemical_formula_sum            'Ca10.64 Gd0.36 Sb9.63'
_chemical_formula_weight         1655.53
_chemical_name_systematic        Ca10.64(2)Gd0.36Sb9.63(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.cc27y1r0
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-06-14 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   17.2845(11)
_cell_measurement_reflns_used    654
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.07
_cell_volume                     2482.7(2)
_computing_cell_refinement       'Bruker SAINT'
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_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
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_diffrn_reflns_theta_min         2.068
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.424
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5806
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_exptl_crystal_colour            silver
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_exptl_crystal_density_meas      4.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_preparation       'Thermoelectric properties'
_exptl_crystal_recrystallization_method Arc-melting
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         654
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+92.4642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                569
_reflns_number_total             654
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7243575--7243577.cif.'
_cod_original_cell_volume        2482.7(3)
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