Five new ternary indium-arsenides discovered. Synthesis and structural characterization of the Zintl phases Sr3In2As4, Ba3In2As4, Eu3In2As4, Sr5In2As6 and Eu5In2As6
Childs, Amanda B.; Baranets, Sviatoslav; Bobev, Svilen; Journal of Solid State Chemistry 278 (2019) 120889–; doi:10.1016/j.jssc.2019.07.050

data_1561677
_publ_section_title
;
 Five new ternary indium-arsenides discovered. Synthesis and structural
 characterization of the Zintl phases Sr3In2As4, Ba3In2As4, Eu3In2As4,
 Sr5In2As6 and Eu5In2As6
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120889
_journal_paper_doi               10.1016/j.jssc.2019.07.050
_journal_volume                  278
_journal_year                    2019
_chemical_formula_sum            'As6 In2 Sr5'
_chemical_formula_weight         1117.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.039(2)
_cell_length_b                   13.936(3)
_cell_length_c                   4.3820(8)
_cell_measurement_reflns_used    588
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.92
_cell_volume                     735.2(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.870
_diffrn_reflns_theta_min         2.235
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.432
_exptl_absorpt_correction_T_max  0.2181
_exptl_absorpt_correction_T_min  0.0906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1350 before and 0.0477 after correction. The Ratio of minimum to maximum transmission is 0.4154. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.047
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.053
_refine_diff_density_max         2.655
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.469
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+2.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                832
_reflns_number_total             1187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yjssc_20889_Sr5In2As6_mmc6.cif
_cod_data_source_block           Sr5In2As6
_cod_database_code               1561677
_shelx_estimated_absorpt_t_max   0.263
_shelx_estimated_absorpt_t_min   0.249
_olex2_refinement_description
;
;
_shelx_res_checksum              36151
_shelx_hkl_checksum              45805