#------------------------------------------------------------------------------
#$Date: 2021-05-20 12:25:50 +0300 (Thu, 20 May 2021) $
#$Revision: 265372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562725
loop_
_publ_author_name
'Wang, Jian'
'Xia, Sheng-Qing'
'Tao, Xu-Tang'
_publ_section_title
;
 Syntheses, crystal structure and physical properties of new Zintl phases
 Ba3T2As4 (T=Zn, Cd)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              6
_journal_page_last               9
_journal_paper_doi               10.1016/j.jssc.2012.09.029
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'As4 Ba3 Zn2'
_chemical_formula_weight         842.44
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.147(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.916(4)
_cell_length_b                   4.4972(11)
_cell_length_c                   7.2252(17)
_cell_measurement_reflns_used    603
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.62
_cell_volume                     505.4(2)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'ω 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2881
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.105
_exptl_absorpt_correction_T_max  0.4755
_exptl_absorpt_correction_T_min  0.2741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0061(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0211
_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/[σ²(Fo²)+(0.0222P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                519
_reflns_number_total             603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-6.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1562725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.14370(3) 0.0000 0.58144(7) 0.01375(16) Uani 1 2 d S . .
Ba2 Ba 0.0000 0.0000 0.0000 0.01324(19) Uani 1 4 d S . .
Zn1 Zn 0.32838(6) 0.0000 0.03659(14) 0.0148(2) Uani 1 2 d S . .
As1 As 0.20638(5) 0.0000 0.16733(12) 0.0126(2) Uani 1 2 d S . .
As2 As 0.48895(5) 0.0000 0.32028(12) 0.0137(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
As1 Ba1 As1 84.60(3) 7_556 7_546
As1 Ba1 As2 179.025(18) 7_556 3_445
As1 Ba1 As2 96.36(2) 7_546 3_445
As1 Ba1 As2 96.36(2) 7_556 3_455
As1 Ba1 As2 179.025(18) 7_546 3_455
As2 Ba1 As2 82.69(3) 3_445 3_455
As1 Ba1 As2 138.14(3) 7_556 7_546
As1 Ba1 As2 82.27(2) 7_546 7_546
As2 Ba1 As2 42.37(3) 3_445 7_546
As2 Ba1 As2 97.14(2) 3_455 7_546
As1 Ba1 As2 82.27(2) 7_556 7_556
As1 Ba1 As2 138.14(3) 7_546 7_556
As2 Ba1 As2 97.14(2) 3_445 7_556
As2 Ba1 As2 42.37(3) 3_455 7_556
As2 Ba1 As2 81.57(3) 7_546 7_556
As1 Ba1 Zn1 44.75(2) 7_556 7_556
As1 Ba1 Zn1 99.69(3) 7_546 7_556
As2 Ba1 Zn1 135.12(3) 3_445 7_556
As2 Ba1 Zn1 81.16(2) 3_455 7_556
As2 Ba1 Zn1 98.99(2) 7_546 7_556
As2 Ba1 Zn1 45.87(2) 7_556 7_556
As1 Ba1 Zn1 99.69(3) 7_556 7_546
As1 Ba1 Zn1 44.75(2) 7_546 7_546
As2 Ba1 Zn1 81.16(2) 3_445 7_546
As2 Ba1 Zn1 135.12(3) 3_455 7_546
As2 Ba1 Zn1 45.87(2) 7_546 7_546
As2 Ba1 Zn1 98.99(2) 7_556 7_546
Zn1 Ba1 Zn1 81.48(3) 7_556 7_546
As1 Ba1 Zn1 44.776(15) 7_556 1_556
As1 Ba1 Zn1 44.776(15) 7_546 1_556
As2 Ba1 Zn1 136.181(15) 3_445 1_556
As2 Ba1 Zn1 136.181(15) 3_455 1_556
As2 Ba1 Zn1 102.56(3) 7_546 1_556
As2 Ba1 Zn1 102.56(3) 7_556 1_556
Zn1 Ba1 Zn1 57.46(2) 7_556 1_556
Zn1 Ba1 Zn1 57.46(2) 7_546 1_556
As1 Ba1 As1 92.50(2) 7_556 .
As1 Ba1 As1 92.50(2) 7_546 .
As2 Ba1 As1 87.26(2) 3_445 .
As2 Ba1 As1 87.26(2) 3_455 .
As2 Ba1 As1 127.556(18) 7_546 .
As2 Ba1 As1 127.556(18) 7_556 .
Zn1 Ba1 As1 133.131(19) 7_556 .
Zn1 Ba1 As1 133.131(19) 7_546 .
Zn1 Ba1 As1 109.69(3) 1_556 .
As1 Ba1 Ba2 126.696(16) 7_556 .
As1 Ba1 Ba2 126.696(16) 7_546 .
As2 Ba1 Ba2 52.506(14) 3_445 .
As2 Ba1 Ba2 52.506(14) 3_455 .
As2 Ba1 Ba2 92.35(2) 7_546 .
As2 Ba1 Ba2 92.35(2) 7_556 .
Zn1 Ba1 Ba2 133.377(18) 7_556 .
Zn1 Ba1 Ba2 133.377(18) 7_546 .
Zn1 Ba1 Ba2 160.21(2) 1_556 .
As1 Ba1 Ba2 50.52(2) . .
As1 Ba1 Ba1 47.702(14) 7_556 1_565
As1 Ba1 Ba1 132.298(14) 7_546 1_565
As2 Ba1 Ba1 131.346(14) 3_445 1_565
As2 Ba1 Ba1 48.654(14) 3_455 1_565
As2 Ba1 Ba1 130.787(14) 7_546 1_565
As2 Ba1 Ba1 49.213(14) 7_556 1_565
Zn1 Ba1 Ba1 49.260(15) 7_556 1_565
Zn1 Ba1 Ba1 130.740(15) 7_546 1_565
Zn1 Ba1 Ba1 90.0 1_556 1_565
As1 Ba1 Ba1 90.0 . 1_565
Ba2 Ba1 Ba1 90.0 . 1_565
As1 Ba2 As1 180.000(10) 5 .
As1 Ba2 As2 95.118(19) 5 7_545
As1 Ba2 As2 84.882(19) . 7_545
As1 Ba2 As2 84.882(19) 5 3_455
As1 Ba2 As2 95.118(19) . 3_455
As2 Ba2 As2 180.00(3) 7_545 3_455
As1 Ba2 As2 95.118(19) 5 7
As1 Ba2 As2 84.882(19) . 7
As2 Ba2 As2 86.42(3) 7_545 7
As2 Ba2 As2 93.58(3) 3_455 7
As1 Ba2 As2 84.882(19) 5 3_445
As1 Ba2 As2 95.118(19) . 3_445
As2 Ba2 As2 93.58(3) 7_545 3_445
As2 Ba2 As2 86.42(3) 3_455 3_445
As2 Ba2 As2 180.00(3) 7 3_445
As1 Ba2 Zn1 43.321(16) 5 3_445
As1 Ba2 Zn1 136.679(16) . 3_445
As2 Ba2 Zn1 84.23(2) 7_545 3_445
As2 Ba2 Zn1 95.77(2) 3_455 3_445
As2 Ba2 Zn1 135.877(19) 7 3_445
As2 Ba2 Zn1 44.123(19) 3_445 3_445
As1 Ba2 Zn1 136.679(16) 5 7
As1 Ba2 Zn1 43.321(16) . 7
As2 Ba2 Zn1 95.77(2) 7_545 7
As2 Ba2 Zn1 84.23(2) 3_455 7
As2 Ba2 Zn1 44.123(19) 7 7
As2 Ba2 Zn1 135.877(19) 3_445 7
Zn1 Ba2 Zn1 180.000(18) 3_445 7
As1 Ba2 Zn1 43.321(16) 5 3_455
As1 Ba2 Zn1 136.679(16) . 3_455
As2 Ba2 Zn1 135.877(19) 7_545 3_455
As2 Ba2 Zn1 44.123(19) 3_455 3_455
As2 Ba2 Zn1 84.23(2) 7 3_455
As2 Ba2 Zn1 95.77(2) 3_445 3_455
Zn1 Ba2 Zn1 73.40(2) 3_445 3_455
Zn1 Ba2 Zn1 106.60(2) 7 3_455
As1 Ba2 Zn1 136.679(16) 5 7_545
As1 Ba2 Zn1 43.321(16) . 7_545
As2 Ba2 Zn1 44.123(19) 7_545 7_545
As2 Ba2 Zn1 135.877(19) 3_455 7_545
As2 Ba2 Zn1 95.77(2) 7 7_545
As2 Ba2 Zn1 84.23(2) 3_445 7_545
Zn1 Ba2 Zn1 106.60(2) 3_445 7_545
Zn1 Ba2 Zn1 73.40(2) 7 7_545
Zn1 Ba2 Zn1 180.00(3) 3_455 7_545
As1 Ba2 Ba1 121.643(17) 5 .
As1 Ba2 Ba1 58.357(17) . .
As2 Ba2 Ba1 124.683(17) 7_545 .
As2 Ba2 Ba1 55.317(17) 3_455 .
As2 Ba2 Ba1 124.683(17) 7 .
As2 Ba2 Ba1 55.317(17) 3_445 .
Zn1 Ba2 Ba1 95.438(19) 3_445 .
Zn1 Ba2 Ba1 84.562(19) 7 .
Zn1 Ba2 Ba1 95.438(19) 3_455 .
Zn1 Ba2 Ba1 84.562(19) 7_545 .
As1 Ba2 Ba1 58.357(17) 5 5
As1 Ba2 Ba1 121.643(17) . 5
As2 Ba2 Ba1 55.317(17) 7_545 5
As2 Ba2 Ba1 124.683(17) 3_455 5
As2 Ba2 Ba1 55.317(17) 7 5
As2 Ba2 Ba1 124.683(17) 3_445 5
Zn1 Ba2 Ba1 84.562(19) 3_445 5
Zn1 Ba2 Ba1 95.438(19) 7 5
Zn1 Ba2 Ba1 84.562(19) 3_455 5
Zn1 Ba2 Ba1 95.438(19) 7_545 5
Ba1 Ba2 Ba1 180.000(14) . 5
As1 Zn1 As1 99.80(3) . 7_545
As1 Zn1 As1 99.80(3) . 7
As1 Zn1 As1 117.86(5) 7_545 7
As1 Zn1 As2 115.76(5) . .
As1 Zn1 As2 111.40(3) 7_545 .
As1 Zn1 As2 111.40(3) 7 .
As1 Zn1 Ba1 65.49(2) . 7_556
As1 Zn1 Ba1 159.80(3) 7_545 7_556
As1 Zn1 Ba1 79.66(3) 7 7_556
As2 Zn1 Ba1 67.00(2) . 7_556
As1 Zn1 Ba1 65.49(2) . 7_546
As1 Zn1 Ba1 79.66(3) 7_545 7_546
As1 Zn1 Ba1 159.80(3) 7 7_546
As2 Zn1 Ba1 67.00(2) . 7_546
Ba1 Zn1 Ba1 81.48(3) 7_556 7_546
As1 Zn1 Ba1 78.43(4) . 1_554
As1 Zn1 Ba1 63.70(3) 7_545 1_554
As1 Zn1 Ba1 63.70(3) 7 1_554
As2 Zn1 Ba1 165.81(4) . 1_554
Ba1 Zn1 Ba1 122.54(2) 7_556 1_554
Ba1 Zn1 Ba1 122.54(2) 7_546 1_554
As1 Zn1 Ba2 140.754(17) . 3
As1 Zn1 Ba2 118.76(4) 7_545 3
As1 Zn1 Ba2 57.14(2) 7 3
As2 Zn1 Ba2 58.43(2) . 3
Ba1 Zn1 Ba2 78.443(17) 7_556 3
Ba1 Zn1 Ba2 125.43(3) 7_546 3
Ba1 Zn1 Ba2 111.02(3) 1_554 3
As1 Zn1 Ba2 140.754(18) . 3_545
As1 Zn1 Ba2 57.14(2) 7_545 3_545
As1 Zn1 Ba2 118.76(4) 7 3_545
As2 Zn1 Ba2 58.43(2) . 3_545
Ba1 Zn1 Ba2 125.43(3) 7_556 3_545
Ba1 Zn1 Ba2 78.443(17) 7_546 3_545
Ba1 Zn1 Ba2 111.02(3) 1_554 3_545
Ba2 Zn1 Ba2 73.40(2) 3 3_545
Zn1 As1 Zn1 80.20(3) . 7_545
Zn1 As1 Zn1 80.20(3) . 7
Zn1 As1 Zn1 117.86(5) 7_545 7
Zn1 As1 Ba2 140.14(4) . .
Zn1 As1 Ba2 79.54(3) 7_545 .
Zn1 As1 Ba2 79.54(3) 7 .
Zn1 As1 Ba1 69.76(3) . 7_556
Zn1 As1 Ba1 146.73(4) 7_545 7_556
Zn1 As1 Ba1 71.53(3) 7 7_556
Ba2 As1 Ba1 133.203(17) . 7_556
Zn1 As1 Ba1 69.76(3) . 7_546
Zn1 As1 Ba1 71.53(3) 7_545 7_546
Zn1 As1 Ba1 146.73(4) 7 7_546
Ba2 As1 Ba1 133.203(17) . 7_546
Ba1 As1 Ba1 84.60(3) 7_556 7_546
Zn1 As1 Ba1 148.74(4) . .
Zn1 As1 Ba1 113.47(3) 7_545 .
Zn1 As1 Ba1 113.47(3) 7 .
Ba2 As1 Ba1 71.13(2) . .
Ba1 As1 Ba1 87.50(2) 7_556 .
Ba1 As1 Ba1 87.50(2) 7_546 .
As2 As2 Zn1 119.45(5) 5_656 .
As2 As2 Ba2 135.452(17) 5_656 3_545
Zn1 As2 Ba2 77.45(2) . 3_545
As2 As2 Ba2 135.452(17) 5_656 3
Zn1 As2 Ba2 77.45(2) . 3
Ba2 As2 Ba2 86.42(3) 3_545 3
As2 As2 Ba1 69.64(3) 5_656 3
Zn1 As2 Ba1 138.620(14) . 3
Ba2 As2 Ba1 126.76(3) 3_545 3
Ba2 As2 Ba1 72.178(19) 3 3
As2 As2 Ba1 69.65(3) 5_656 3_545
Zn1 As2 Ba1 138.620(14) . 3_545
Ba2 As2 Ba1 72.178(19) 3_545 3_545
Ba2 As2 Ba1 126.76(3) 3 3_545
Ba1 As2 Ba1 82.69(3) 3 3_545
As2 As2 Ba1 67.99(3) 5_656 7_546
Zn1 As2 Ba1 67.13(3) . 7_546
Ba2 As2 Ba1 85.432(17) 3_545 7_546
Ba2 As2 Ba1 144.58(3) 3 7_546
Ba1 As2 Ba1 137.63(3) 3 7_546
Ba1 As2 Ba1 82.86(2) 3_545 7_546
As2 As2 Ba1 67.99(3) 5_656 7_556
Zn1 As2 Ba1 67.13(3) . 7_556
Ba2 As2 Ba1 144.58(3) 3_545 7_556
Ba2 As2 Ba1 85.432(17) 3 7_556
Ba1 As2 Ba1 82.86(2) 3 7_556
Ba1 As2 Ba1 137.63(3) 3_545 7_556
Ba1 As2 Ba1 81.57(3) 7_546 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 As1 3.3412(8) 7_556
Ba1 As1 3.3412(8) 7_546
Ba1 As2 3.4038(9) 3_445
Ba1 As2 3.4038(9) 3_455
Ba1 As2 3.4422(9) 7_546
Ba1 As2 3.4422(9) 7_556
Ba1 Zn1 3.4454(10) 7_556
Ba1 Zn1 3.4454(10) 7_546
Ba1 Zn1 3.5351(12) 1_556
Ba1 As1 3.5455(12) .
Ba1 Ba2 3.9407(10) .
Ba1 Ba1 4.4972(11) 1_565
Ba2 As1 3.2143(11) 5
Ba2 As1 3.2143(11) .
Ba2 As2 3.2842(8) 7_545
Ba2 As2 3.2842(8) 3_455
Ba2 As2 3.2842(8) 7
Ba2 As2 3.2842(8) 3_445
Ba2 Zn1 3.7627(10) 3_445
Ba2 Zn1 3.7627(10) 7
Ba2 Zn1 3.7627(10) 3_455
Ba2 Zn1 3.7627(10) 7_545
Ba2 Ba1 3.9407(10) 5
Zn1 As1 2.5854(13) .
Zn1 As1 2.6252(8) 7_545
Zn1 As1 2.6252(8) 7
Zn1 As2 2.6837(13) .
Zn1 Ba1 3.4454(10) 7_556
Zn1 Ba1 3.4454(10) 7_546
Zn1 Ba1 3.5351(12) 1_554
Zn1 Ba2 3.7627(10) 3
Zn1 Ba2 3.7627(10) 3_545
As1 Zn1 2.6252(8) 7_545
As1 Zn1 2.6252(8) 7
As1 Ba1 3.3412(8) 7_556
As1 Ba1 3.3412(8) 7_546
As2 As2 2.4741(17) 5_656
As2 Ba2 3.2842(8) 3_545
As2 Ba2 3.2842(8) 3
As2 Ba1 3.4038(9) 3
As2 Ba1 3.4038(9) 3_545
As2 Ba1 3.4422(9) 7_546
As2 Ba1 3.4422(9) 7_556
