Structure and Properties of a New Family of Nearly Equiatomic Rare-Earth Metal-Tin-Germanides RESn1+xGe1−x(RE = Y, Gd−Tm): an Unusual Example of Site Preferences Between Elements from the Same Group
Tobash, Paul H.; Meyers, John J.; DiFilippo, Gary; Bobev, Svilen; Ronning, Filip; Thompson, Joe D.; Sarrao, John L.; Chemistry of Materials 20 (2008) 2151–; doi:10.1021/cm7033799

data_4001140
_publ_section_title
;
 Structure and Properties of a New Family of Nearly Equiatomic Rare-Earth
 Metal-Tin-Germanides RESn1+xGe1&#x2212;x(RE = Y, Gd&#x2212;Tm): an
 Unusual Example of Site Preferences Between Elements from the Same Group
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2151
_journal_paper_doi               10.1021/cm7033799
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         0.86(Ge),1.14(Sn),1(Y)
_chemical_formula_sum            'Ge0.86 Sn1.14 Y'
_chemical_formula_weight         286.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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            4
_cell_length_a                   4.2511(14)
_cell_length_b                   16.296(5)
_cell_length_c                   4.0633(13)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.50
_cell_volume                     281.49(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1467
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    39.234
_exptl_absorpt_correction_T_max  0.2102
_exptl_absorpt_correction_T_min  0.1687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.397
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0283P)^2^+0.3024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                184
_reflns_number_total             187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7033799-file003.cif
_cod_data_source_block           YSnGe
_cod_original_cell_volume        281.48(16)
_cod_database_code               4001140