Discovery of Spin Glass Behavior in Ln2Fe4Sb5 (Ln = La-Nd and Sm)
W. Adam Phelan; Giang V. Nguyen; Jiakui K. Wang; Gregory T. McCandless; Emilia Morosan; John F. DiTusa; Julia Y. Chan; Inorganic Chemistry 51 (2012) 11412–11421; doi:10.1021/ic301030f

data_4330814
_publ_section_title
;
 Discovery of Spin Glass Behavior in Ln2Fe4Sb5 (Ln = La-Nd and Sm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11412
_journal_page_last               11421
_journal_paper_doi               10.1021/ic301030f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Fe3.96 Nd2 Sb4.91'
_chemical_formula_sum            'Fe3.96 Nd2 Sb4.91'
_chemical_formula_weight         1107.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.3051(15)
_cell_length_b                   4.3051(15)
_cell_length_c                   25.9080(15)
_cell_measurement_reflns_used    419
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.6
_cell_volume                     480.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    29.867
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.1180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.905
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.628
_refine_ls_extinction_coef       0.0041(6)
_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   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+42.6505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                298
_reflns_number_total             311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic301030f_si_001_4.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_database_code               4330814