Ternary Zirconium Tin Antimonide ZrSn2-xSbx (0.2 < x < 0.8), Different from the Parent Binaries ZrSn2 and ZrSb2
Andriy V. Tkachuk; Davin G. Piercey; Arthur Mar; Inorganic Chemistry 46 (2007) 2877–2882; doi:10.1021/ic062277r

data_4307798
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Ternary Zirconium Tin Antimonide ZrSn2-xSbx (0.2 < x < 0.8), Different
from the Parent Binaries ZrSn2 and ZrSb2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2877
_journal_page_last               2882
_journal_paper_doi               10.1021/ic062277r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural     'Zr Sn1.20 Sb0.80'
_chemical_formula_sum            'Sb0.8 Sn1.2 Zr'
_chemical_formula_weight         331.05
_chemical_name_common            'Zirconium tin antimony (1/1.2/0.8)'
_chemical_name_systematic        'Zirconium tin antimony (1/1.2/0.8)'
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.5156(6)
_cell_length_b                   5.5156(6)
_cell_length_c                   7.6259(9)
_cell_measurement_reflns_used    2939
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.67
_cell_volume                     200.91(4)
_computing_cell_refinement       'Bruker SAINT 7.06 (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       \w-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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2662
_diffrn_reflns_theta_full        32.99
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         4.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.544
_exptl_absorpt_correction_T_max  0.05930
_exptl_absorpt_correction_T_min  0.00755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.311
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.445
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_extinction_coef       0.063(5)
_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   1.737
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.737
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0247P)^2^+0.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                258
_reflns_number_total             264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic062277rsi20061129_040851_1.cif
_cod_data_source_block           ZrSn1.2Sb0.8
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_original_formula_sum        'Sb0.80 Sn1.20 Zr'
_cod_database_code               4307798