#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:48:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178917 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/46/4114682.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_4114682
loop_
_publ_author_name
'Kuei-Fang Hsu'
'Duck-Young Chung'
'Sangeeta Lal'
'Antje Mrotzek'
'Theodora Kyratsi'
'Tim Hogan'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 CsMBi3Te6 and CsM2Bi3Te7 (M = Pb, Sn): New Thermoelectric Compounds with
 Low-Dimensional Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2410
_journal_page_last               2411
_journal_paper_doi               10.1021/ja017602i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'Cs0.85 Pb0.85 Bi3.15 Te6'
_chemical_formula_sum            'Bi3.15 Cs0.85 Pb0.85 Te6'
_chemical_formula_weight         1712.98
_chemical_name_systematic
; 
 cesium lead bismuth telluride (0.85/0.85/3.15/6)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   6.3322(6)
_cell_length_b                   28.667(3)
_cell_length_c                   4.3637(4)
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.84
_cell_volume                     792.12(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2487
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    113.742
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction was based on 1689 symmetry-equivalent reflections
 using the SADABS program. Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    14.529
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.974
_refine_diff_density_rms         0.569
_refine_ls_extinction_coef       0.00019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0391
_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)+(0.0633P)²+6.1194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                503
_reflns_number_total             582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017602i_1.cif
_cod_data_source_block           CsPbBi3Te6
_cod_original_cell_volume        792.11(13)
_cod_database_code               4114682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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
Bi1 Bi 0.5000 0.38062(3) 0.7500 0.0229(3) Uani 1 4 d S
Bi2 Bi 0.0000 0.29346(3) 0.2500 0.0246(3) Uani 1 4 d S
Cs1 Cs 0.0000 0.4969(2) 0.2500 0.125(4) Uani 0.42 4 d SP
Te1 Te 0.5000 0.45059(7) 0.2500 0.0484(6) Uani 1 4 d S
Te2 Te 0.0000 0.36991(6) 0.7500 0.0229(4) Uani 1 4 d S
Te3 Te 0.5000 0.28969(5) 0.2500 0.0182(4) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Te Te -0.5308 1.6751 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
_geom_angle_publ_flag
Te1 Bi1 Te1 94.82(6) 1_556 . yes
Te1 Bi1 Te2 93.74(2) 1_556 . yes
Te1 Bi1 Te2 93.74(2) . . yes
Te1 Bi1 Te2 93.74(2) 1_556 1_655 yes
Te1 Bi1 Te2 93.74(2) . 1_655 yes
Te2 Bi1 Te2 168.93(7) . 1_655 yes
Te1 Bi1 Te3 172.52(4) 1_556 . yes
Te1 Bi1 Te3 92.66(3) . . yes
Te2 Bi1 Te3 85.76(3) . . yes
Te2 Bi1 Te3 85.76(3) 1_655 . yes
Te1 Bi1 Te3 92.66(3) 1_556 1_556 yes
Te1 Bi1 Te3 172.52(4) . 1_556 yes
Te2 Bi1 Te3 85.76(3) . 1_556 yes
Te2 Bi1 Te3 85.76(3) 1_655 1_556 yes
Te3 Bi1 Te3 79.86(3) . 1_556 yes
Te2 Bi2 Te2 89.74(5) . 1_554 yes
Te2 Bi2 Te3 91.38(2) . 1_455 yes
Te2 Bi2 Te3 91.38(2) 1_554 1_455 yes
Te2 Bi2 Te3 91.38(2) . . yes
Te2 Bi2 Te3 91.38(2) 1_554 . yes
Te3 Bi2 Te3 176.10(6) 1_455 . yes
Te2 Bi2 Te3 177.60(3) . 13 yes
Te2 Bi2 Te3 92.66(3) 1_554 13 yes
Te3 Bi2 Te3 88.56(2) 1_455 13 yes
Te3 Bi2 Te3 88.56(2) . 13 yes
Te2 Bi2 Te3 92.66(3) . 13_556 yes
Te2 Bi2 Te3 177.60(3) 1_554 13_556 yes
Te3 Bi2 Te3 88.56(2) 1_455 13_556 yes
Te3 Bi2 Te3 88.56(2) . 13_556 yes
Te3 Bi2 Te3 84.94(4) 13 13_556 yes
Cs1 Cs1 Cs1 170.5(7) 9_566 9_565 no
Cs1 Cs1 Te1 91.83(12) 9_566 1_455 no
Cs1 Cs1 Te1 91.83(12) 9_565 1_455 no
Cs1 Cs1 Te1 91.83(12) 9_566 . no
Cs1 Cs1 Te1 91.83(12) 9_565 . no
Te1 Cs1 Te1 134.5(2) 1_455 . no
Cs1 Cs1 Te2 85.3(3) 9_566 9_566 no
Cs1 Cs1 Te2 85.3(3) 9_565 9_566 no
Te1 Cs1 Te2 112.73(10) 1_455 9_566 no
Te1 Cs1 Te2 112.73(10) . 9_566 no
Cs1 Cs1 Te1 56.18(12) 9_566 9_666 no
Cs1 Cs1 Te1 119.76(19) 9_565 9_666 no
Te1 Cs1 Te1 148.004(10) 1_455 9_666 no
Te1 Cs1 Te1 55.52(4) . 9_666 no
Te2 Cs1 Te1 68.60(9) 9_566 9_666 no
Cs1 Cs1 Te1 119.76(19) 9_566 9_565 no
Cs1 Cs1 Te1 56.18(12) 9_565 9_565 no
Te1 Cs1 Te1 55.52(4) 1_455 9_565 no
Te1 Cs1 Te1 148.004(9) . 9_565 no
Te2 Cs1 Te1 68.60(9) 9_566 9_565 no
Te1 Cs1 Te1 137.20(18) 9_666 9_565 no
Cs1 Cs1 Te1 119.76(19) 9_566 9_665 no
Cs1 Cs1 Te1 56.18(12) 9_565 9_665 no
Te1 Cs1 Te1 148.004(10) 1_455 9_665 no
Te1 Cs1 Te1 55.52(4) . 9_665 no
Te2 Cs1 Te1 68.60(9) 9_566 9_665 no
Te1 Cs1 Te1 63.78(4) 9_666 9_665 no
Te1 Cs1 Te1 100.11(8) 9_565 9_665 no
Cs1 Cs1 Te1 56.18(12) 9_566 9_566 no
Cs1 Cs1 Te1 119.76(19) 9_565 9_566 no
Te1 Cs1 Te1 55.52(4) 1_455 9_566 no
Te1 Cs1 Te1 148.004(10) . 9_566 no
Te2 Cs1 Te1 68.60(9) 9_566 9_566 no
Te1 Cs1 Te1 100.11(8) 9_666 9_566 no
Te1 Cs1 Te1 63.78(4) 9_565 9_566 no
Te1 Cs1 Te1 137.20(18) 9_665 9_566 no
Cs1 Cs1 Te2 125.7(4) 9_566 1_554 no
Cs1 Cs1 Te2 63.8(3) 9_565 1_554 no
Te1 Cs1 Te2 70.65(9) 1_455 1_554 no
Te1 Cs1 Te2 70.65(9) . 1_554 no
Te2 Cs1 Te2 149.05(5) 9_566 1_554 no
Te1 Cs1 Te2 125.77(9) 9_666 1_554 no
Te1 Cs1 Te2 92.36(6) 9_565 1_554 no
Te1 Cs1 Te2 92.36(6) 9_665 1_554 no
Te1 Cs1 Te2 125.77(9) 9_566 1_554 no
Cs1 Cs1 Te2 63.8(3) 9_566 . no
Cs1 Cs1 Te2 125.7(4) 9_565 . no
Te1 Cs1 Te2 70.65(9) 1_455 . no
Te1 Cs1 Te2 70.65(9) . . no
Te2 Cs1 Te2 149.05(5) 9_566 . no
Te1 Cs1 Te2 92.36(6) 9_666 . no
Te1 Cs1 Te2 125.77(9) 9_565 . no
Te1 Cs1 Te2 125.77(9) 9_665 . no
Te1 Cs1 Te2 92.36(6) 9_566 . no
Te2 Cs1 Te2 61.89(9) 1_554 . no
Cs1 Cs1 Cs1 175.3(3) 9_566 1_554 no
Cs1 Cs1 Cs1 4.7(3) 9_565 1_554 no
Te1 Cs1 Cs1 90.0 1_455 1_554 no
Te1 Cs1 Cs1 90.0 . 1_554 no
Te2 Cs1 Cs1 90.0 9_566 1_554 no
Te1 Cs1 Cs1 121.89(2) 9_666 1_554 no
Te1 Cs1 Cs1 58.11(2) 9_565 1_554 no
Te1 Cs1 Cs1 58.11(2) 9_665 1_554 no
Te1 Cs1 Cs1 121.89(2) 9_566 1_554 no
Te2 Cs1 Cs1 59.05(5) 1_554 1_554 no
Te2 Cs1 Cs1 120.95(5) . 1_554 no
Bi1 Te1 Bi1 94.82(6) 1_554 . no
Bi1 Te1 Cs1 105.16(7) 1_554 1_655 no
Bi1 Te1 Cs1 105.16(7) . 1_655 no
Bi1 Te1 Cs1 105.16(6) 1_554 . no
Bi1 Te1 Cs1 105.16(6) . . no
Cs1 Te1 Cs1 134.5(2) 1_655 . no
Bi1 Te1 Cs1 129.48(6) 1_554 9_666 no
Bi1 Te1 Cs1 81.83(7) . 9_666 no
Cs1 Te1 Cs1 31.996(9) 1_655 9_666 no
Cs1 Te1 Cs1 124.48(4) . 9_666 no
Bi1 Te1 Cs1 81.83(7) 1_554 9_565 no
Bi1 Te1 Cs1 129.48(6) . 9_565 no
Cs1 Te1 Cs1 124.48(4) 1_655 9_565 no
Cs1 Te1 Cs1 31.996(9) . 9_565 no
Cs1 Te1 Cs1 137.20(18) 9_666 9_565 no
Bi1 Te1 Cs1 81.83(7) 1_554 9_665 no
Bi1 Te1 Cs1 129.48(6) . 9_665 no
Cs1 Te1 Cs1 31.996(9) 1_655 9_665 no
Cs1 Te1 Cs1 124.48(4) . 9_665 no
Cs1 Te1 Cs1 63.78(4) 9_666 9_665 no
Cs1 Te1 Cs1 100.11(8) 9_565 9_665 no
Bi1 Te1 Cs1 129.48(6) 1_554 9_566 no
Bi1 Te1 Cs1 81.83(7) . 9_566 no
Cs1 Te1 Cs1 124.48(4) 1_655 9_566 no
Cs1 Te1 Cs1 31.996(9) . 9_566 no
Cs1 Te1 Cs1 100.11(8) 9_666 9_566 no
Cs1 Te1 Cs1 63.78(4) 9_565 9_566 no
Cs1 Te1 Cs1 137.20(18) 9_665 9_566 no
Bi2 Te2 Bi2 89.74(5) . 1_556 no
Bi2 Te2 Bi1 93.92(2) . . no
Bi2 Te2 Bi1 93.92(2) 1_556 . no
Bi2 Te2 Bi1 93.92(2) . 1_455 no
Bi2 Te2 Bi1 93.92(2) 1_556 1_455 no
Bi1 Te2 Bi1 168.93(7) . 1_455 no
Bi2 Te2 Cs1 135.13(2) . 9_566 no
Bi2 Te2 Cs1 135.13(2) 1_556 9_566 no
Bi1 Te2 Cs1 84.46(3) . 9_566 no
Bi1 Te2 Cs1 84.46(3) 1_455 9_566 no
Bi2 Te2 Cs1 166.08(5) . 1_556 no
Bi2 Te2 Cs1 104.18(5) 1_556 1_556 no
Bi1 Te2 Cs1 85.25(3) . 1_556 no
Bi1 Te2 Cs1 85.25(3) 1_455 1_556 no
Cs1 Te2 Cs1 30.95(5) 9_566 1_556 no
Bi2 Te2 Cs1 104.18(5) . . no
Bi2 Te2 Cs1 166.08(5) 1_556 . no
Bi1 Te2 Cs1 85.25(3) . . no
Bi1 Te2 Cs1 85.25(3) 1_455 . no
Cs1 Te2 Cs1 30.95(5) 9_566 . no
Cs1 Te2 Cs1 61.89(9) 1_556 . no
Bi2 Te3 Bi2 176.10(6) 1_655 . no
Bi2 Te3 Bi2 91.44(2) 1_655 13 no
Bi2 Te3 Bi2 91.44(2) . 13 no
Bi2 Te3 Bi2 91.44(2) 1_655 13_556 no
Bi2 Te3 Bi2 91.44(2) . 13_556 no
Bi2 Te3 Bi2 84.94(4) 13 13_556 no
Bi2 Te3 Bi1 88.50(2) 1_655 . no
Bi2 Te3 Bi1 88.50(2) . . no
Bi2 Te3 Bi1 177.46(3) 13 . no
Bi2 Te3 Bi1 97.598(17) 13_556 . no
Bi2 Te3 Bi1 88.50(2) 1_655 1_554 no
Bi2 Te3 Bi1 88.50(2) . 1_554 no
Bi2 Te3 Bi1 97.598(17) 13 1_554 no
Bi2 Te3 Bi1 177.46(3) 13_556 1_554 no
Bi1 Te3 Bi1 79.86(3) . 1_554 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Te1 2.9637(15) 1_556 yes
Bi1 Te1 2.9637(15) . yes
Bi1 Te2 3.1809(4) . yes
Bi1 Te2 3.1809(4) 1_655 yes
Bi1 Te3 3.3992(12) . yes
Bi1 Te3 3.3992(12) 1_556 yes
Bi2 Te2 3.0927(13) . yes
Bi2 Te2 3.0927(13) 1_554 yes
Bi2 Te3 3.1679(3) 1_455 yes
Bi2 Te3 3.1679(3) . yes
Bi2 Te3 3.2313(11) 13 yes
Bi2 Te3 3.2313(11) 13_556 yes
Cs1 Te1 3.433(3) 1_455 yes
Cs1 Te1 3.433(3) . yes
Cs1 Te2 3.819(7) 9_566 yes
Cs1 Te1 4.130(3) 9_666 yes
Cs1 Te1 4.130(3) 9_565 yes
Cs1 Te1 4.130(3) 9_665 yes
Cs1 Te1 4.130(3) 9_566 yes
Cs1 Te2 4.243(6) 1_554 yes
Cs1 Te2 4.243(6) . yes
Cs1 Cs1 4.3637(4) 1_554 no
Te1 Bi1 2.9637(15) 1_554 no
Te1 Cs1 3.433(3) 1_655 no
Te1 Cs1 4.130(3) 9_666 no
Te1 Cs1 4.130(3) 9_565 no
Te1 Cs1 4.130(3) 9_665 no
Te1 Cs1 4.130(3) 9_566 no
Te2 Bi2 3.0927(13) 1_556 no
Te2 Bi1 3.1809(4) 1_455 no
Te2 Cs1 3.819(7) 9_566 no
Te2 Cs1 4.243(6) 1_556 no
Te3 Bi2 3.1679(3) 1_655 no
Te3 Bi2 3.2313(11) 13 no
Te3 Bi2 3.2313(11) 13_556 no
Te3 Bi1 3.3992(12) 1_554 no
