Crystal structure, electrical resistivity, and X-ray photoelectron spectroscopy of BaAg2As2
Stoyko, Stanislav S.; Blanchard, Peter E.R.; Mar, Arthur; Journal of Solid State Chemistry 194 (2012) 113–118; doi:10.1016/j.jssc.2012.05.003

data_1562922
_publ_section_title
;
 Crystal structure, electrical resistivity, and X-ray photoelectron
 spectroscopy of BaAg2As2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              113
_journal_page_last               118
_journal_paper_doi               10.1016/j.jssc.2012.05.003
_journal_volume                  194
_journal_year                    2012
_chemical_formula_structural     'Ba Ag2 As2'
_chemical_formula_sum            'Ag2 As2 Ba'
_chemical_formula_weight         502.92
_chemical_name_common            'barium silver arsenide (1/2/2)'
_chemical_name_systematic        'barium silver arsenide (1/2/2)'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   .
_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            2
_cell_length_a                   4.6025(3)
_cell_length_b                   4.6025(3)
_cell_length_c                   10.8672(6)
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      3.75
_cell_volume                     230.20(2)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1605
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         3.75
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.938
_exptl_absorpt_correction_T_max  0.2198
_exptl_absorpt_correction_T_min  0.0698
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0266(19)
_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   1.310
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0145
_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^)+(0.0265P)^2^+0.7161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                154
_reflns_number_total             154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2012-195-113.cif
_cod_data_source_block           BaAg2As2-295K-s
_cod_database_code               1562922