Influence of Thermally Activated Solid-State Crystal-to-Crystal Structural Transformation on the Thermoelectric Properties of the Ca5‒xYbxAl2Sb6 (1.0 ≤ x ≤ 5.0) System
Nam, Gnu; Choi, Woongjin; Jo, Hongil; Ok, Kang Min; Ahn, Kyunghan; You, Tae-Soo; Chemistry of Materials 29 (2017) 1384–; doi:10.1021/acs.chemmater.6b05281

data_4002742
_publ_section_title
;
 Influence of Thermally Activated Solid-State Crystal-to-Crystal
 Structural Transformation on the Thermoelectric Properties of the
 Ca5--xYbxAl2Sb6 (1.0 &#x2264; x &#x2264; 5.0) System
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1384
_journal_paper_doi               10.1021/acs.chemmater.6b05281
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Yb3.45Ca1.55Al2Sb6 '
_chemical_formula_sum            'Al2 Ca1.55 Sb6 Yb3.45'
_chemical_formula_weight         1442.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0006(3)
_cell_length_b                   13.9925(4)
_cell_length_c                   4.44570(10)
_cell_measurement_reflns_used    1274
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.24
_cell_volume                     746.51(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 0.999
_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  0.0519
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            15328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    32.622
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.419
_exptl_crystal_density_meas      6.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       0.00052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0107P)^2^+2.8759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1103
_reflns_number_total             1274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b05281_si_005.cif
_cod_data_source_block           Ca15_150330-1a
_cod_database_code               4002742
_shelxl_version_number           2013-3
_shelx_res_checksum              13531
_shelx_hkl_checksum              54399