High Temperature Thermoelectric Properties of the Solid-Solution Zintl Phase Eu11Cd6‒xZnxSb12
Kazem, Nasrin; Hurtado, Antonio; Sui, Fan; Ohno, Saneyuki; Zevalkink, Alexandra; Snyder, Jeffrey G.; Kauzlarich, Susan M.; Chemistry of Materials 27 (2015) 4413–; doi:10.1021/acs.chemmater.5b01301

data_4002209
_publ_section_title
;
 High Temperature Thermoelectric Properties of the Solid-Solution Zintl
 Phase Eu11Cd6--xZnxSb12
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4413
_journal_paper_doi               10.1021/acs.chemmater.5b01301
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'Cd1.65 Eu11 Sb12 Zn4.35'
_chemical_formula_sum            'Cd1.65 Eu11 Sb12 Zn4.35'
_chemical_formula_weight         3602.61
_chemical_melting_point          ?
_chemical_name_systematic        'Europium Cadmium/Zinc Antimonide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.116(2)
_cell_length_b                   4.6371(3)
_cell_length_c                   12.3564(8)
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      31.386
_cell_measurement_theta_min      4.4465
_cell_volume                     1731.15(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex II diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34348
_diffrn_reflns_theta_full        33.12
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    32.680
_exptl_absorpt_correction_T_max  0.5610
_exptl_absorpt_correction_T_min  0.2918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    6.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle like'
_exptl_crystal_F_000             3030
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.840
_refine_diff_density_min         -3.057
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       0.000189(11)
_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   0.991
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                2691
_reflns_number_total             3581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b01301_si_004.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not Measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4002209--4002211.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4002209