Chemical Pressure and Rare-Earth Orbital Contributions in Mixed Rare-Earth Silicides La5-xYxSi4 (0 <=x<= 5)
Hui Wang; Fei Wang; Karah Jones; Gordon J. Miller; Inorganic Chemistry 50 (2011) 12714–12723; doi:10.1021/ic201840q

data_4327157
_publ_section_title
;
 Chemical Pressure and Rare-Earth Orbital Contributions in Mixed
 Rare-Earth Silicides La5-xYxSi4 (0 <=x<= 5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12714
_journal_page_last               12723
_journal_paper_doi               10.1021/ic201840q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'La3.97 Si4 Y1.02'
_chemical_formula_weight         755.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   none
_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                   7.9727(15)
_cell_length_b                   7.9727(15)
_cell_length_c                   15.013(4)
_cell_measurement_reflns_used    8184
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.89
_cell_volume                     954.3(4)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker sAINT'
_computing_molecular_graphics    'Brucker SHELXTL'
_computing_publication_material  'Brucker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    23.992
_exptl_absorpt_correction_T_max  0.4431
_exptl_absorpt_correction_T_min  0.2942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; sHELDRICK, 2003)'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.329
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                966
_reflns_number_total             1159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201840q_si_002_4.cif
_cod_data_source_block           la4ysi41x
_cod_database_code               4327157