High-Temperature Thermoelectric Properties of the Solid‒Solution Zintl Phase Eu11Cd6Sb12‒xAsx(x< 3)
Kazem, Nasrin; Xie, Weiwei; Ohno, Saneyuki; Zevalkink, Alexandra; Miller, Gordon J.; Snyder, G. Jeffrey; Kauzlarich, Susan M.; Chemistry of Materials 26 (2014) 1393–; doi:10.1021/cm403345a

data_4001885
_publ_section_title
;
 High-Temperature Thermoelectric Properties of the Solid--Solution Zintl
 Phase Eu11Cd6Sb12--xAsx(x&lt; 3)
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1393
_journal_paper_doi               10.1021/cm403345a
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'As1.03 Cd6 Eu11 Sb10.97'
_chemical_formula_sum            'As1.01 Cd6 Eu11 Sb10.98'
_chemical_formula_weight         3759.43
_chemical_melting_point          ?
_chemical_name_common            'Europium Cadmium Antimonide/Arsenide'
_chemical_name_systematic
; 
 ? 
;
_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                 109.74
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.3403(11)
_cell_length_b                   4.7040(2)
_cell_length_c                   12.3358(4)
_cell_measurement_temperature    98(2)
_cell_volume                     1766.35(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15095
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    31.879
_exptl_absorpt_correction_T_max  31.53
_exptl_absorpt_correction_T_min  1.69
_exptl_absorpt_correction_type   'Semi_Empirical Absorption Correction'
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    7.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle like'
_exptl_crystal_F_000             3149
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       0.000288(8)
_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   1.285
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+9.8582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                3157
_reflns_number_total             3252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm403345a_si_002.cif
_cod_data_source_block           x=1
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1766.32(11)
_cod_database_code               4001885