Synthesis, Structure, and Properties of Two Zintl Phases around the Composition SrLiAs
Xian-Juan Feng; Yurii Prots; Marcus Peter Schmidt; Stefan Hoffmann; Igor Veremchuk; Walter Schnelle; Ulrich Burkhardt; Jing-Tai Zhao; Yuri Grin; Inorganic Chemistry 52 (2013) 8971–8978; doi:10.1021/ic401166v

data_4335614
_publ_contact_author_address
;
Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
N\"othnitzer Str. 40
D-01187 Dresden
Germany
;
_publ_contact_author_email       grin@cpfs.mpg.de
_publ_contact_author_fax         '+49 (0)351 4646 4002'
_publ_contact_author_name        'Yuri Grin'
_publ_contact_author_phone       '+49 (0)351 4646 4000'
_publ_section_title
;
 Synthesis, Structure, and Properties of Two Zintl Phases around the
 Composition SrLiAs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8971
_journal_page_last               8978
_journal_paper_doi               10.1021/ic401166v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'As0.98 Li0.95 Sr'
_chemical_formula_weight         167.98
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-12T12:00:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.49277(9)
_cell_length_b                   4.49277(9)
_cell_length_c                   8.0970(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      49.56
_cell_measurement_theta_min      11.41
_cell_volume                     141.541(7)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_structure_refinement  'CSD (Akselrud, 1993)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: 0.0000 - 360.0000
         Image width: 1.0000
            Exp time: 45.0000
       Rotation axis: Phi
               Omega: -35.0000
               Kappa: -40.0000
                 Phi: 0.0000
                 XTD: 48.2900
              2theta: -28.0000
scan:
    Number of images: 30
               Slice: -35.0000 - -5.0000
         Image width: 1.0000
            Exp time: 45.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -60.0000
                 Phi: 210.0000
                 XTD: 48.2900
              2theta: -28.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'Saturn724+ CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1133
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.39
_diffrn_reflns_theta_min         5.24
_diffrn_source_current           38.0000
_diffrn_source_power             1.9000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    30.04
_exptl_absorpt_correction_T_max  0.080
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Crystallogr. A51, 33-38'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    3.94
_exptl_crystal_description       block
_exptl_crystal_F_000             146.5
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       0.036(4)
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.026
_reflns_number_gt                113
_reflns_number_total             130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401166v_si_001_2.cif
_cod_data_source_block           XF_0089b_h_SrLiAs
_cod_original_cell_volume        141.54(1)
_cod_original_formula_sum        'As0.98 Li0.95 Sr '
_cod_database_code               4335614