Probing the Lower Limit of Lattice Thermal Conductivity in an Ordered Extended Solid: Gd117Co56Sn112, a Phonon Glass-Electron Crystal System
Devin C. Schmitt; Neel Haldolaarachchige; Yimin Xiong; David P. Young; Rongying Jin; Julia Y. Chan; Journal of the American Chemical Society 134 (2012) 5965–5973; doi:10.1021/ja300240g

data_4117757
_publ_section_title
;
 Probing the Lower Limit of Lattice Thermal Conductivity in an Ordered
 Extended Solid: Gd117Co56Sn112, a Phonon Glass-Electron Crystal System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5965
_journal_page_last               5973
_journal_paper_doi               10.1021/ja300240g
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Co221.34 Gd468 Sn446'
_chemical_formula_sum            'Co225.28 Gd468 Sn446'
_chemical_formula_weight         139814.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            1
_cell_length_a                   30.159(3)
_cell_length_b                   30.159(3)
_cell_length_c                   30.159(3)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      3.395
_cell_volume                     27432(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96152
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    41.036
_exptl_absorpt_correction_T_max  0.3724
_exptl_absorpt_correction_T_min  0.2334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.463
_exptl_crystal_description       cubic
_exptl_crystal_F_000             58335
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.778
_refine_diff_density_min         -3.371
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.0000006(1)
_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   1.492
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0140P)^2^+9.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                1637
_reflns_number_total             2013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja300240g_si_006.cif
_cod_data_source_block           shelxl
_cod_database_code               4117757