#------------------------------------------------------------------------------
#$Date: 2021-04-14 10:22:28 +0200 (Wed 14 de Apr de 2021) $
#$Revision: 264129 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/17/1561726.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_1561726
loop_
_publ_author_name
'Ramachandran, Krishna K.'
'Genet, Clément'
'Mar, Arthur'
_publ_section_title
;
 Quaternary rare-earth arsenides REAg1−Zn As2 (RE=La--Nd, Sm,
 Gd--Dy) with tetragonal SrZnBi2- and HfCuSi2-type structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              204
_journal_page_last               211
_journal_paper_doi               10.1016/j.jssc.2015.08.032
_journal_volume                  231
_journal_year                    2015
_chemical_formula_structural     'La Ag0.50 Zn0.50 As2'
_chemical_formula_sum            'Ag0.5 As2 La Zn0.5'
_chemical_formula_weight         375.37
_chemical_name_common
'lanthanum silver zinc arsenide (1/0.5/0.5/2)'
_chemical_name_systematic
'lanthanum silver zinc arsenide (1/0.5/0.5/2)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1300(2)
_cell_length_b                   4.1300(2)
_cell_length_c                   20.8160(11)
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      3.92
_cell_volume                     355.06(3)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            2499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.057
_diffrn_reflns_theta_min         1.957
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    36.220
_exptl_absorpt_correction_T_max  0.2396
_exptl_absorpt_correction_T_min  0.0623
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.0122(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0134
_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/[σ²(Fo²)+(0.0092P)²+2.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0307
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                245
_reflns_number_total             248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-231-204.cif
_cod_data_source_block           LaAgZnAs-unsplit
_cod_original_cell_volume        355.06(4)
_cod_original_formula_sum        'Ag0.50 As2 La Zn0.50'
_cod_database_code               1561726
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.097
_shelx_estimated_absorpt_t_max   0.164
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.0000 0.0000 0.11185(2) 0.00847(12) Uani 1 8 d S T P . .
Ag Ag 0.0000 0.5000 0.2500 0.01228(14) Uani 0.5 8 d S T P . .
Zn Zn 0.0000 0.5000 0.2500 0.01228(14) Uani 0.5 8 d S T P . .
As1 As 0.0000 0.0000 0.33261(3) 0.01197(15) Uani 1 8 d S T P . .
As2 As 0.0000 0.5000 0.0000 0.0301(2) Uani 1 8 d S T P . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
As2 La As2 55.963(5) 3 1_545
As2 La As2 83.140(8) 3 3_655
As2 La As2 55.963(5) 1_545 3_655
As2 La As2 55.963(5) 3 .
As2 La As2 83.140(8) 1_545 .
As2 La As2 55.963(5) 3_655 .
As2 La As1 135.367(9) 3 25
As2 La As1 135.367(9) 1_545 25
As2 La As1 80.742(10) 3_655 25
As2 La As1 80.742(10) . 25
As2 La As1 80.742(10) 3 25_445
As2 La As1 80.742(10) 1_545 25_445
As2 La As1 135.367(9) 3_655 25_445
As2 La As1 135.367(9) . 25_445
As1 La As1 136.81(2) 25 25_445
As2 La As1 80.742(10) 3 25_455
As2 La As1 135.367(9) 1_545 25_455
As2 La As1 135.367(9) 3_655 25_455
As2 La As1 80.742(10) . 25_455
As1 La As1 82.214(8) 25 25_455
As1 La As1 82.214(8) 25_445 25_455
As2 La As1 135.367(9) 3 25_545
As2 La As1 80.742(10) 1_545 25_545
As2 La As1 80.742(10) 3_655 25_545
As2 La As1 135.367(9) . 25_545
As1 La As1 82.214(8) 25 25_545
As1 La As1 82.214(8) 25_445 25_545
As1 La As1 136.81(2) 25_455 25_545
As2 La Ag 127.423(3) 3 .
As2 La Ag 174.112(7) 1_545 .
As2 La Ag 127.423(3) 3_655 .
As2 La Ag 102.748(4) . .
As1 La Ag 46.964(9) 25 .
As1 La Ag 94.849(12) 25_445 .
As1 La Ag 46.964(9) 25_455 .
As1 La Ag 94.848(12) 25_545 .
As2 La Ag 174.112(7) 3 25
As2 La Ag 127.423(3) 1_545 25
As2 La Ag 102.748(4) 3_655 25
As2 La Ag 127.423(3) . 25
As1 La Ag 46.964(9) 25 25
As1 La Ag 94.849(12) 25_445 25
As1 La Ag 94.848(12) 25_455 25
As1 La Ag 46.964(9) 25_545 25
Ag La Ag 48.717(4) . 25
As2 La Zn 174.112(7) 3 25
As2 La Zn 127.423(3) 1_545 25
As2 La Zn 102.748(4) 3_655 25
As2 La Zn 127.423(3) . 25
As1 La Zn 46.964(9) 25 25
As1 La Zn 94.849(12) 25_445 25
As1 La Zn 94.848(12) 25_455 25
As1 La Zn 46.964(9) 25_545 25
Ag La Zn 48.717(4) . 25
Ag La Zn 0.0 25 25
As1 Ag As1 114.173(11) . 25_455
As1 Ag As1 100.43(2) . 1_565
As1 Ag As1 114.173(11) 25_455 1_565
As1 Ag As1 114.173(11) . 25
As1 Ag As1 100.43(2) 25_455 25
As1 Ag As1 114.173(11) 1_565 25
As1 Ag Zn 122.914(6) . 25_565
As1 Ag Zn 122.913(6) 25_455 25_565
As1 Ag Zn 57.087(6) 1_565 25_565
As1 Ag Zn 57.087(6) 25 25_565
As1 Ag Zn 57.087(6) . 25_455
As1 Ag Zn 57.087(6) 25_455 25_455
As1 Ag Zn 122.913(6) 1_565 25_455
As1 Ag Zn 122.913(6) 25 25_455
Zn Ag Zn 180.0 25_565 25_455
As1 Ag Ag 57.087(6) . 25_455
As1 Ag Ag 57.087(6) 25_455 25_455
As1 Ag Ag 122.913(6) 1_565 25_455
As1 Ag Ag 122.913(6) 25 25_455
Zn Ag Ag 180.0 25_565 25_455
Zn Ag Ag 0.0 25_455 25_455
As1 Ag Ag 122.914(6) . 25_565
As1 Ag Ag 122.913(6) 25_455 25_565
As1 Ag Ag 57.087(6) 1_565 25_565
As1 Ag Ag 57.087(6) 25 25_565
Zn Ag Ag 0.0 25_565 25_565
Zn Ag Ag 180.0 25_455 25_565
Ag Ag Ag 180.0 25_455 25_565
As1 Ag Zn 122.914(6) . 25_465
As1 Ag Zn 57.087(6) 25_455 25_465
As1 Ag Zn 57.087(6) 1_565 25_465
As1 Ag Zn 122.913(6) 25 25_465
Zn Ag Zn 90.0 25_565 25_465
Zn Ag Zn 90.0 25_455 25_465
Ag Ag Zn 90.0 25_455 25_465
Ag Ag Zn 90.0 25_565 25_465
As1 Ag Ag 122.914(6) . 25_465
As1 Ag Ag 57.087(6) 25_455 25_465
As1 Ag Ag 57.087(6) 1_565 25_465
As1 Ag Ag 122.913(6) 25 25_465
Zn Ag Ag 90.0 25_565 25_465
Zn Ag Ag 90.0 25_455 25_465
Ag Ag Ag 90.0 25_455 25_465
Ag Ag Ag 90.0 25_565 25_465
Zn Ag Ag 0.0 25_465 25_465
As1 Ag Ag 57.086(6) . 25
As1 Ag Ag 122.913(6) 25_455 25
As1 Ag Ag 122.913(6) 1_565 25
As1 Ag Ag 57.087(6) 25 25
Zn Ag Ag 90.0 25_565 25
Zn Ag Ag 90.0 25_455 25
Ag Ag Ag 90.0 25_455 25
Ag Ag Ag 90.0 25_565 25
Zn Ag Ag 180.0 25_465 25
Ag Ag Ag 180.0 25_465 25
As1 Ag Zn 57.086(6) . 25
As1 Ag Zn 122.913(6) 25_455 25
As1 Ag Zn 122.913(6) 1_565 25
As1 Ag Zn 57.087(6) 25 25
Zn Ag Zn 90.0 25_565 25
Zn Ag Zn 90.0 25_455 25
Ag Ag Zn 90.0 25_455 25
Ag Ag Zn 90.0 25_565 25
Zn Ag Zn 180.0 25_465 25
Ag Ag Zn 180.0 25_465 25
Ag Ag Zn 0.0 25 25
Zn As1 Zn 65.827(11) 25_455 1_545
Zn As1 Ag 0.0 25_455 25_455
Zn As1 Ag 65.827(11) 1_545 25_455
Zn As1 Ag 65.827(11) 25_455 1_545
Zn As1 Ag 0.0 1_545 1_545
Ag As1 Ag 65.827(11) 25_455 1_545
Zn As1 Zn 100.43(2) 25_455 25
Zn As1 Zn 65.827(11) 1_545 25
Ag As1 Zn 100.43(2) 25_455 25
Ag As1 Zn 65.827(11) 1_545 25
Zn As1 Ag 65.827(11) 25_455 .
Zn As1 Ag 100.43(2) 1_545 .
Ag As1 Ag 65.827(11) 25_455 .
Ag As1 Ag 100.43(2) 1_545 .
Zn As1 Ag 65.827(11) 25 .
Zn As1 Ag 100.43(2) 25_455 25
Zn As1 Ag 65.827(11) 1_545 25
Ag As1 Ag 100.43(2) 25_455 25
Ag As1 Ag 65.827(11) 1_545 25
Zn As1 Ag 0.0 25 25
Ag As1 Ag 65.827(11) . 25
Zn As1 La 137.796(9) 25_455 25
Zn As1 La 137.796(9) 1_545 25
Ag As1 La 137.796(9) 25_455 25
Ag As1 La 137.796(9) 1_545 25
Zn As1 La 74.354(5) 25 25
Ag As1 La 74.354(5) . 25
Ag As1 La 74.354(5) 25 25
Zn As1 La 74.354(5) 25_455 25_445
Zn As1 La 74.354(5) 1_545 25_445
Ag As1 La 74.354(5) 25_455 25_445
Ag As1 La 74.354(5) 1_545 25_445
Zn As1 La 137.796(9) 25 25_445
Ag As1 La 137.796(9) . 25_445
Ag As1 La 137.796(9) 25 25_445
La As1 La 136.81(2) 25 25_445
Zn As1 La 74.354(5) 25_455 25_455
Zn As1 La 137.796(9) 1_545 25_455
Ag As1 La 74.354(5) 25_455 25_455
Ag As1 La 137.796(9) 1_545 25_455
Zn As1 La 137.796(9) 25 25_455
Ag As1 La 74.354(5) . 25_455
Ag As1 La 137.796(9) 25 25_455
La As1 La 82.214(8) 25 25_455
La As1 La 82.214(8) 25_445 25_455
Zn As1 La 137.796(9) 25_455 25_545
Zn As1 La 74.354(5) 1_545 25_545
Ag As1 La 137.796(9) 25_455 25_545
Ag As1 La 74.354(5) 1_545 25_545
Zn As1 La 74.354(5) 25 25_545
Ag As1 La 137.796(9) . 25_545
Ag As1 La 74.354(5) 25 25_545
La As1 La 82.214(8) 25 25_545
La As1 La 82.214(8) 25_445 25_545
La As1 La 136.81(2) 25_455 25_545
La As2 La 96.861(8) . 17
La As2 La 83.139(9) . 1_565
La As2 La 180.0 17 1_565
La As2 La 180.0 . 17_565
La As2 La 83.139(8) 17 17_565
La As2 La 96.861(8) 1_565 17_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La As2 3.1121(3) 3
La As2 3.1121(3) 1_545
La As2 3.1121(3) 3_655
La As2 3.1121(3) .
La As1 3.1408(3) 25
La As1 3.1408(3) 25_445
La As1 3.1408(3) 25_455
La As1 3.1408(3) 25_545
La Ag 3.5403(3) .
La Ag 3.5403(3) 25
La Zn 3.5403(3) 25
Ag As1 2.6872(4) .
Ag As1 2.6873(4) 25_455
Ag As1 2.6873(4) 1_565
Ag As1 2.6873(4) 25
Ag Zn 2.92035(14) 25_565
Ag Zn 2.92035(14) 25_455
Ag Ag 2.92035(14) 25_455
Ag Ag 2.92035(14) 25_565
Ag Zn 2.92035(14) 25_465
Ag Ag 2.92035(14) 25_465
Ag Ag 2.92035(14) 25
Ag Zn 2.92035(14) 25
As1 Zn 2.6872(4) 25_455
As1 Zn 2.6872(4) 1_545
As1 Ag 2.6872(4) 25_455
As1 Ag 2.6872(4) 1_545
As1 Zn 2.6872(4) 25
As1 Ag 2.6872(4) 25
As1 La 3.1408(3) 25
As1 La 3.1408(3) 25_445
As1 La 3.1408(3) 25_455
As1 La 3.1408(3) 25_545
As2 La 3.1122(3) 17
As2 La 3.1122(3) 1_565
As2 La 3.1121(3) 17_565
