Ba-filled Ni-Sb-Sn based skutterudites with anomalously high lattice thermal conductivity.
Paschinger, W.; Rogl, G.; Grytsiv, A.; Michor, H.; Heinrich, P. R.; Müller, H; Puchegger, S.; Klobes, B.; Hermann, R. P.; Reinecker, M.; Eisenmenger-Sitter, Ch; Broz, P.; Bauer, E.; Giester, G.; Zehetbauer, M.; Rogl, P. F.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11071–11100; doi:10.1039/c6dt01298a

data_7039606
_publ_section_title
;
 Ba-filled Ni-Sb-Sn based skutterudites with anomalously high lattice
 thermal conductivity.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11071
_journal_page_last               11100
_journal_paper_doi               10.1039/c6dt01298a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Ba1.98 Ni8 Sb12.24 Sn11.76'
_chemical_formula_weight         3627.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.1854(2)
_cell_length_b                   9.1854(2)
_cell_length_c                   9.1854(2)
_cell_measurement_temperature    100(2)
_cell_volume                     774.99(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            621
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         36.283
_diffrn_reflns_theta_min         3.136
_exptl_absorpt_coefficient_mu    26.910
_exptl_crystal_density_diffrn    7.773
_exptl_crystal_F_000             1547
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.00217(10)
_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   1.422
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+6.6050P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                354
_reflns_number_total             359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01298a1.cif
_cod_data_source_block           bani4sb6sn6_100k
_cod_depositor_comments
'Adding full bibliography for 7039602--7039607.cif.'
_cod_original_cell_volume        774.99(5)
_cod_database_code               7039606
_shelx_estimated_absorpt_t_min   0.174
_shelx_estimated_absorpt_t_max   0.412
_shelxl_version_number           2013-2
_shelx_res_checksum              10251
_shelx_hkl_checksum              41100