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_4001133
_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         0.98(Ge),1.02(Sn),1(Tm)
_chemical_formula_sum            'Ge0.98 Sn1.02 Tm'
_chemical_formula_weight         361.13
_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                   4.2022(13)
_cell_length_b                   15.935(5)
_cell_length_c                   4.0247(12)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.56
_cell_volume                     269.50(14)
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1416
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    52.489
_exptl_absorpt_correction_T_max  0.1204
_exptl_absorpt_correction_T_min  0.0951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       0.0024(3)
_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   1.374
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0182P)^2^+0.8322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                178
_reflns_number_total             182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7033799-file003.cif
_cod_data_source_block           TmSnGe
_cod_database_code               4001133