#------------------------------------------------------------------------------
#$Date: 2019-11-11 03:16:01 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/31/4003135.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_4003135
loop_
_publ_author_name
'Hodges, James M.'
'Xia, Yi'
'Malliakas, Christos D.'
'Alexander, Grant C. B.'
'Chan, Maria K. Y.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Two-Dimensional CsAg5Te3--xSx Semiconductors: Multi-anion Chalcogenides
 with Dynamic Disorder and Ultralow Thermal Conductivity
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7245
_journal_paper_doi               10.1021/acs.chemmater.8b03306
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'Cs, 2(Ag2.5 S0.47 Te1.03)'
_chemical_formula_sum            'Ag5 Cs S0.94 Te2.06'
_chemical_formula_weight         965.25
_chemical_name_systematic        'Cesium pentasilver disulfide telluride'
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_audit_creation_date             2018-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.4637(6)
_cell_length_b                   4.4637(6)
_cell_length_c                   11.335(2)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      1.80
_cell_volume                     225.85(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.133
_diffrn_reflns_theta_min         1.797
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.266
_exptl_absorpt_correction_T_max  0.1754
_exptl_absorpt_correction_T_min  0.0470
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face indexed with XRED32 and XSHAPE'
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    7.097
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.11742
_exptl_crystal_size_mid          0.08402
_exptl_crystal_size_min          0.03984
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0288
_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)+(0.0431P)²+0.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                212
_reflns_number_total             231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm8b03306_si_004.cif
_cod_data_source_block           qwer
_cod_original_cell_volume        225.86(8)
_cod_database_code               4003135
_shelx_shelxl_version_number     2014/7
_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_max   0.485
_shelx_estimated_absorpt_t_min   0.189
_olex2_refinement_description
;
1. Shared sites
{Te02, S01}
2. Uiso/Uaniso restraints and constraints
Uanis(Te02) = Uanis(S01)
3. Others
 Sof(S01)=0.125*(1-FVAR(2))
 Sof(Te02)=0.125*FVAR(2)
 Fixed Sof: Cs01(0.0625)
;
_olex2_submission_special_instructions 'No special instructions were received'
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, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cs01 Cs 0.5000 0.5000 0.0000 0.0500(4) Uani 1 16 d . . .
Te01 Te 0.5000 0.5000 0.5000 0.0376(4) Uani 1 16 d S T P
Te02 Te 0.0000 0.0000 0.18530(9) 0.0329(4) Uani 0.530(5) 8 d S T P
Ag01 Ag 0.0000 0.0000 0.5000 0.0489(4) Uani 1 16 d S T P
Ag02 Ag 0.0000 0.5000 0.31459(9) 0.0605(4) Uani 1 4 d S T P
S01 S 0.0000 0.0000 0.18530(9) 0.0329(4) Uani 0.470(5) 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
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Ag01 Te01 Ag01 180.0 . 1_665
Ag01 Te01 Ag01 90.0 1_665 1_655
Ag01 Te01 Ag01 90.0 . 1_655
Ag01 Te01 Ag01 90.0 . 1_565
Ag01 Te01 Ag01 180.0 1_655 1_565
Ag01 Te01 Ag01 90.0 1_665 1_565
Ag02 Te01 Ag01 120.983(9) 1_655 .
Ag02 Te01 Ag01 59.017(9) 1_655 1_655
Ag02 Te01 Ag01 59.017(9) 3_665 1_565
Ag02 Te01 Ag01 59.017(9) 11_566 1_665
Ag02 Te01 Ag01 59.017(9) 11_566 1_565
Ag02 Te01 Ag01 120.983(8) 3_655 1_665
Ag02 Te01 Ag01 59.017(9) 9_566 .
Ag02 Te01 Ag01 59.017(8) 9_666 1_665
Ag02 Te01 Ag01 59.017(9) 11_556 .
Ag02 Te01 Ag01 120.983(9) 11_556 1_665
Ag02 Te01 Ag01 120.983(9) 9_666 1_565
Ag02 Te01 Ag01 59.017(9) 3_665 1_665
Ag02 Te01 Ag01 120.983(9) 1_655 1_565
Ag02 Te01 Ag01 120.983(9) 9_566 1_665
Ag02 Te01 Ag01 120.983(9) 9_566 1_655
Ag02 Te01 Ag01 59.017(9) 1_655 1_665
Ag02 Te01 Ag01 120.983(8) . 1_655
Ag02 Te01 Ag01 120.983(8) . 1_665
Ag02 Te01 Ag01 120.983(9) 3_665 .
Ag02 Te01 Ag01 120.983(8) 11_566 .
Ag02 Te01 Ag01 120.983(9) 3_655 1_565
Ag02 Te01 Ag01 120.983(9) 11_566 1_655
Ag02 Te01 Ag01 120.983(9) 11_556 1_565
Ag02 Te01 Ag01 59.017(8) 3_655 .
Ag02 Te01 Ag01 59.017(9) 9_566 1_565
Ag02 Te01 Ag01 120.983(8) 9_666 .
Ag02 Te01 Ag01 59.017(9) . 1_565
Ag02 Te01 Ag01 59.017(9) 11_556 1_655
Ag02 Te01 Ag01 120.983(9) 3_665 1_655
Ag02 Te01 Ag01 59.017(9) 3_655 1_655
Ag02 Te01 Ag01 59.017(9) 9_666 1_655
Ag02 Te01 Ag01 59.017(8) . .
Ag02 Te01 Ag02 180.0 11_556 3_665
Ag02 Te01 Ag02 118.034(17) 9_666 3_665
Ag02 Te01 Ag02 61.966(17) 9_666 11_556
Ag02 Te01 Ag02 61.966(17) 11_566 9_566
Ag02 Te01 Ag02 61.966(17) 11_566 9_666
Ag02 Te01 Ag02 118.034(17) 3_655 9_566
Ag02 Te01 Ag02 180.0 9_666 .
Ag02 Te01 Ag02 93.44(3) 9_666 9_566
Ag02 Te01 Ag02 93.44(3) 1_655 .
Ag02 Te01 Ag02 61.966(17) 11_556 9_566
Ag02 Te01 Ag02 93.44(3) 11_566 11_556
Ag02 Te01 Ag02 118.034(17) 3_665 9_566
Ag02 Te01 Ag02 93.44(3) 3_655 3_665
Ag02 Te01 Ag02 118.034(17) 11_566 1_655
Ag02 Te01 Ag02 118.034(17) 11_556 .
Ag02 Te01 Ag02 61.966(17) 3_655 1_655
Ag02 Te01 Ag02 86.56(3) 9_566 .
Ag02 Te01 Ag02 86.56(3) 9_666 1_655
Ag02 Te01 Ag02 180.0 11_566 3_655
Ag02 Te01 Ag02 118.034(17) 11_556 1_655
Ag02 Te01 Ag02 118.034(17) 3_655 9_666
Ag02 Te01 Ag02 61.966(17) 3_665 1_655
Ag02 Te01 Ag02 86.56(3) 3_655 11_556
Ag02 Te01 Ag02 180.0 9_566 1_655
Ag02 Te01 Ag02 86.56(3) 11_566 3_665
Ag02 Te01 Ag02 118.034(17) 11_566 .
Ag02 Te01 Ag02 61.966(17) 3_655 .
Ag02 Te01 Ag02 61.966(17) 3_665 .
Ag02 Te02 Ag02 72.47(3) . 3_655
Ag02 Te02 Ag02 72.47(3) 1_545 3
Ag02 Te02 Ag02 113.42(6) 3_655 3
Ag02 Te02 Ag02 113.42(6) . 1_545
Ag02 Te02 Ag02 72.47(3) . 3
Ag02 Te02 Ag02 72.47(3) 3_655 1_545
Te01 Ag01 Te01 180.0 1_545 1_455
Te01 Ag01 Te01 90.0 1_445 1_545
Te01 Ag01 Te01 90.0 . 1_545
Te01 Ag01 Te01 180.0 . 1_445
Te01 Ag01 Te01 90.0 1_445 1_455
Te01 Ag01 Te01 90.0 . 1_455
Ag02 Ag01 Te01 120.983(9) 9_556 .
Ag02 Ag01 Te01 59.017(9) 3_655 1_545
Ag02 Ag01 Te01 120.983(9) 1_545 1_455
Ag02 Ag01 Te01 59.017(9) . .
Ag02 Ag01 Te01 120.983(9) 11_456 .
Ag02 Ag01 Te01 120.983(8) 11_556 1_445
Ag02 Ag01 Te01 59.017(9) 11_556 .
Ag02 Ag01 Te01 59.017(8) 3 1_445
Ag02 Ag01 Te01 120.983(8) . 1_545
Ag02 Ag01 Te01 120.983(8) 9_566 1_445
Ag02 Ag01 Te01 59.017(9) 3 1_455
Ag02 Ag01 Te01 59.017(8) 1_545 1_445
Ag02 Ag01 Te01 120.983(9) 3_655 1_455
Ag02 Ag01 Te01 59.017(9) 11_456 1_445
Ag02 Ag01 Te01 120.983(9) 11_456 1_545
Ag02 Ag01 Te01 120.983(9) 3_655 1_445
Ag02 Ag01 Te01 59.017(9) 9_556 1_545
Ag02 Ag01 Te01 59.017(9) 9_556 1_445
Ag02 Ag01 Te01 120.983(8) 1_545 .
Ag02 Ag01 Te01 120.983(8) . 1_445
Ag02 Ag01 Te01 120.983(9) 11_556 1_455
Ag02 Ag01 Te01 120.983(8) 3 .
Ag02 Ag01 Te01 59.017(9) 9_566 1_455
Ag02 Ag01 Te01 59.017(9) . 1_455
Ag02 Ag01 Te01 59.017(9) 11_456 1_455
Ag02 Ag01 Te01 59.017(9) 9_566 .
Ag02 Ag01 Te01 120.983(9) 9_556 1_455
Ag02 Ag01 Te01 120.983(9) 9_566 1_545
Ag02 Ag01 Te01 59.017(9) 1_545 1_545
Ag02 Ag01 Te01 59.017(9) 11_556 1_545
Ag02 Ag01 Te01 120.983(9) 3 1_545
Ag02 Ag01 Te01 59.017(9) 3_655 .
Ag02 Ag01 Ag02 93.44(3) 3 3_655
Ag02 Ag01 Ag02 180.0 11_556 3
Ag02 Ag01 Ag02 61.966(17) 9_566 11_456
Ag02 Ag01 Ag02 118.034(17) 9_566 3_655
Ag02 Ag01 Ag02 61.966(17) 3 1_545
Ag02 Ag01 Ag02 61.966(17) 1_545 3_655
Ag02 Ag01 Ag02 61.966(17) 3_655 .
Ag02 Ag01 Ag02 180.0 11_456 3_655
Ag02 Ag01 Ag02 118.034(17) 3 9_566
Ag02 Ag01 Ag02 61.966(17) 11_556 9_556
Ag02 Ag01 Ag02 93.44(3) 11_556 11_456
Ag02 Ag01 Ag02 118.034(17) 3 9_556
Ag02 Ag01 Ag02 86.56(3) 11_556 3_655
Ag02 Ag01 Ag02 93.44(3) 9_566 9_556
Ag02 Ag01 Ag02 180.0 9_556 .
Ag02 Ag01 Ag02 86.56(3) 1_545 9_556
Ag02 Ag01 Ag02 61.966(17) 11_556 9_566
Ag02 Ag01 Ag02 61.966(17) 11_456 9_556
Ag02 Ag01 Ag02 118.034(17) 11_556 1_545
Ag02 Ag01 Ag02 118.034(17) 3_655 9_556
Ag02 Ag01 Ag02 180.0 9_566 1_545
Ag02 Ag01 Ag02 118.034(17) 11_556 .
Ag02 Ag01 Ag02 86.56(3) 3 11_456
Ag02 Ag01 Ag02 61.966(17) 3 .
Ag02 Ag01 Ag02 118.034(17) 1_545 11_456
Ag02 Ag01 Ag02 86.56(3) 9_566 .
Ag02 Ag01 Ag02 118.034(17) 11_456 .
Ag02 Ag01 Ag02 93.44(3) 1_545 .
Te01 Ag02 Te01 93.44(3) . 1_455
Te01 Ag02 Ag01 61.966(17) . .
Te01 Ag02 Ag01 61.966(17) . 1_565
Te01 Ag02 Ag01 61.966(17) 1_455 .
Te01 Ag02 Ag02 120.983(9) 1_455 3_665
Te01 Ag02 Ag02 59.017(8) 1_455 3
Te01 Ag02 Ag02 59.017(9) . 3_665
Te01 Ag02 Ag02 120.983(8) 1_455 3_655
Te01 Ag02 Ag02 59.017(8) . 3_655
Te01 Ag02 Ag02 120.983(9) . 3_565
Te01 Ag02 Ag02 120.983(8) . 3
Te01 Ag02 Ag02 59.017(9) 1_455 3_565
Te02 Ag02 Te01 112.105(16) 1_565 1_455
Te02 Ag02 Te01 112.104(15) 1_565 .
Te02 Ag02 Te01 112.105(16) . .
Te02 Ag02 Te01 112.105(16) . 1_455
Te02 Ag02 Te02 113.42(6) 1_565 .
Te02 Ag02 Ag01 170.01(4) 1_565 .
Te02 Ag02 Ag01 76.57(2) 1_565 1_565
Te02 Ag02 Ag01 76.57(2) . .
Te02 Ag02 Ag01 170.01(4) . 1_565
Te02 Ag02 Ag02 53.767(14) 1_565 3_665
Te02 Ag02 Ag02 53.767(14) 1_565 3_565
Te02 Ag02 Ag02 126.233(14) . 3_665
Te02 Ag02 Ag02 126.233(14) . 3_565
Te02 Ag02 Ag02 53.768(14) . 3
Te02 Ag02 Ag02 126.233(14) 1_565 3_655
Te02 Ag02 Ag02 126.233(14) 1_565 3
Te02 Ag02 Ag02 53.768(14) . 3_655
Ag01 Ag02 Te01 61.966(17) 1_565 1_455
Ag01 Ag02 Ag01 93.44(3) 1_565 .
Ag01 Ag02 Ag02 59.017(8) . 3_655
Ag01 Ag02 Ag02 59.017(8) 1_565 3_565
Ag01 Ag02 Ag02 120.983(8) 1_565 3
Ag01 Ag02 Ag02 120.983(9) . 3_565
Ag01 Ag02 Ag02 59.017(9) 1_565 3_665
Ag01 Ag02 Ag02 120.983(9) 1_565 3_655
Ag01 Ag02 Ag02 120.983(9) . 3_665
Ag01 Ag02 Ag02 59.017(8) . 3
Ag02 Ag02 Ag02 90.0 3 3_655
Ag02 Ag02 Ag02 180.0 3 3_665
Ag02 Ag02 Ag02 90.0 3_665 3_565
Ag02 Ag02 Ag02 90.0 3_665 3_655
Ag02 Ag02 Ag02 90.0 3 3_565
Ag02 Ag02 Ag02 180.0 3_655 3_565
S01 Ag02 Te01 112.104(15) 1_565 .
S01 Ag02 Te01 112.105(16) 1_565 1_455
S01 Ag02 Te02 0.0 1_565 1_565
S01 Ag02 Te02 113.4 1_565 .
S01 Ag02 Ag01 76.57(2) 1_565 1_565
S01 Ag02 Ag01 170.01(4) 1_565 .
S01 Ag02 Ag02 53.767(14) 1_565 3_565
S01 Ag02 Ag02 53.767(14) 1_565 3_665
S01 Ag02 Ag02 126.233(14) 1_565 3
S01 Ag02 Ag02 126.233(14) 1_565 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te01 Ag01 3.1563(4) .
Te01 Ag01 3.1563(4) 1_565
Te01 Ag01 3.1563(4) 1_655
Te01 Ag01 3.1563(4) 1_665
Te01 Ag02 3.0657(8) 3_665
Te01 Ag02 3.0657(8) 11_566
Te01 Ag02 3.0657(8) 9_666
Te01 Ag02 3.0657(8) 9_566
Te01 Ag02 3.0657(8) 11_556
Te01 Ag02 3.0657(8) 1_655
Te01 Ag02 3.0657(8) .
Te01 Ag02 3.0657(8) 3_655
Te02 Ag02 2.6700(9) 3_655
Te02 Ag02 2.6700(9) .
Te02 Ag02 2.6700(9) 1_545
Te02 Ag02 2.6700(9) 3
Ag01 Te01 3.1563(4) 1_455
Ag01 Te01 3.1563(4) 1_445
Ag01 Te01 3.1563(4) 1_545
Ag01 Ag02 3.0657(8) 11_456
Ag01 Ag02 3.0657(8) 3
Ag01 Ag02 3.0657(8) .
Ag01 Ag02 3.0657(8) 9_566
Ag01 Ag02 3.0657(8) 9_556
Ag01 Ag02 3.0657(8) 11_556
Ag01 Ag02 3.0657(8) 3_655
Ag01 Ag02 3.0657(8) 1_545
Ag02 Te01 3.0657(8) 1_455
Ag02 Te02 2.6700(9) 1_565
Ag02 Ag01 3.0657(8) 1_565
Ag02 Ag02 3.1563(4) 3_655
Ag02 Ag02 3.1563(4) 3_665
Ag02 Ag02 3.1563(4) 3_565
Ag02 Ag02 3.1563(4) 3
Ag02 S01 2.6700(9) 1_565
