Improved Thermoelectric Performance in Yb14Mn1−xZnxSb11by the Reduction of Spin-Disorder Scattering
Brown, Shawna R.; Toberer, Eric S.; Ikeda, Teruyuki; Cox, Catherine A.; Gascoin, Franck; Kauzlarich, Susan M.; Snyder, G. Jeffrey; Chemistry of Materials 20 (2008) 3412–; doi:10.1021/cm703616q

data_4001151
_publ_section_title
;
 Improved Thermoelectric Performance in Yb14Mn1&#x2212;xZnxSb11by the
 Reduction of Spin-Disorder Scattering
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3412
_journal_paper_doi               10.1021/cm703616q
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'Mn0.32 Sb11 Yb14 Zn0.68'
_chemical_formula_sum            'Mn0.32 Sb11 Yb14 Zn0.68'
_chemical_formula_weight         3823.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5893(6)
_cell_length_b                   16.5893(6)
_cell_length_c                   21.8917(15)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.55
_cell_volume                     6024.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Crystal Maker 7.1'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Smart
_diffrn_measurement_method       \w
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35896
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    53.270
_exptl_absorpt_correction_T_max  0.1825
_exptl_absorpt_correction_T_min  0.0631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.1 (Sheldrick, 2003)'
_exptl_crystal_colour            'Metallic Grey'
_exptl_crystal_density_diffrn    8.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             12555
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.876
_refine_diff_density_min         -2.585
_refine_diff_density_rms         0.519
_refine_ls_extinction_coef       0.000037(2)
_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   1.182
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+410.7318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2117
_reflns_number_total             2205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm703616q-file002.cif
_cod_data_source_block           sb116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -I4bd2c
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               4001151