#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220526.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_7220526
loop_
_publ_author_name
'Choubrac, Léo'
'Lafond, Alain'
'Paris, Michaël'
'Guillot-Deudon, Catherine'
'Jobic, Stéphane'
_publ_section_title
;
 The stability domain of the selenide kesterite photovoltaic materials and
 NMR investigation of the Cu/Zn disorder in Cu2ZnSnSe4 (CZTSe).
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15088
_journal_page_last               15092
_journal_paper_doi               10.1039/c5cp01709b
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Cu2 Se4 Sn1 Zn1'
_chemical_formula_sum            'Cu2 Se4 Sn Zn'
_chemical_formula_weight         627
_chemical_name_common            CZTSe
_chemical_name_systematic        'Copper Zinc Tin selenide'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.69647(5)
_cell_length_b                   5.69647(5)
_cell_length_c                   11.3394(2)
_cell_measurement_reflns_used    447
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.91
_cell_measurement_theta_min      6.48
_cell_volume                     367.961(8)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       phi,omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3282
_diffrn_reflns_theta_full        34.91
_diffrn_reflns_theta_max         34.91
_diffrn_reflns_theta_min         6.48
_exptl_absorpt_coefficient_mu    31.943
_exptl_absorpt_correction_T_max  0.3767
_exptl_absorpt_correction_T_min  0.1892
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006  (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.6574
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_preparation       Semiconductor
_exptl_crystal_recrystallization_method 'Vapor transport'
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.24
_refine_ls_abs_structure_details
'  179 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       2800(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_goodness_of_fit_ref   1.86
_refine_ls_number_constraints    2
_refine_ls_number_parameters     14
_refine_ls_number_reflns         447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0251
_refine_ls_shift/su_mean         0.0075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.001936I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                411
_reflns_number_total             447
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5cp01709b2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7220526.cif.'
_cod_original_cell_volume        367.965(6)
_cod_original_formula_sum        'Cu2 Se4 Sn1 Zn1'
_cod_database_code               7220526
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {39d8c2a1-9211-49ed-91f9-a9b50c322271}
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x,y,-z
6 x,-y,-z
7 -y,-x,z
8 y,x,z
9 x+1/2,y+1/2,z+1/2
10 -x+1/2,-y+1/2,z+1/2
11 y+1/2,-x+1/2,-z+1/2
12 -y+1/2,x+1/2,-z+1/2
13 -x+1/2,y+1/2,-z+1/2
14 x+1/2,-y+1/2,-z+1/2
15 -y+1/2,-x+1/2,z+1/2
16 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Cu_2a Cu 0 0 0 Uani 0.0182(4) 2 1 d
Cu_4d Cu 0 0.5 0.25 Uani 0.0141(3) 4 0.5 d
Zn_4d Zn 0 0.5 0.25 Uani 0.0141(3) 4 0.5 d
Sn_2b Sn 0 0 0.5 Uani 0.00819(18) 2 1 d
Se Se 0.75875(12) 0.24125(12) 0.12881(8) Uani 0.0142(2) 8 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu_2a Cu 0.0198(6) 0.0198(6) 0.0151(8) 0 0 0
Cu_4d Cu 0.0137(3) 0.0137(3) 0.0148(7) 0 0 0
Zn_4d Zn 0.0137(3) 0.0137(3) 0.0148(7) 0 0 0
Sn_2b Sn 0.0081(3) 0.0081(3) 0.0084(4) 0 0 0
Se Se 0.0142(3) 0.0142(3) 0.0141(5) 0.00076(18) -0.00092(14) 0.00092(14)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0.3201 1.2651 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sn -0.6537 1.4246 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Zn 0.2839 1.4301 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Se Cu_2a Se 1_455 2_655 106.15(3)
Se Cu_2a Se 1_455 3_565 111.16(2)
Se Cu_2a Se 1_455 4_545 111.16(2)
Se Cu_2a Se 2_655 3_565 111.16(2)
Se Cu_2a Se 2_655 4_545 111.16(2)
Se Cu_2a Se 3_565 4_545 106.15(3)
Se Cu_4d Se 1_455 2_665 111.42(3)
Se Cu_4d Se 1_455 11_465 108.51(2)
Se Cu_4d Se 1_455 12_545 108.51(2)
Se Cu_4d Se 2_665 11_465 108.51(2)
Se Cu_4d Se 2_665 12_545 108.51(2)
Se Cu_4d Se 11_465 12_545 111.42(3)
Se Sn_2b Se 9_445 10_555 109.96(3)
Se Sn_2b Se 9_445 11_455 109.23(2)
Se Sn_2b Se 9_445 12_545 109.23(2)
Se Sn_2b Se 10_555 11_455 109.23(2)
Se Sn_2b Se 10_555 12_545 109.23(2)
Se Sn_2b Se 11_455 12_545 109.96(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu_2a Se 1_455 2.4312(8)
Cu_2a Se 2_655 2.4312(8)
Cu_2a Se 3_565 2.4312(8)
Cu_2a Se 4_545 2.4312(8)
Cu_4d Se 1_455 2.4392(7)
Cu_4d Se 2_665 2.4392(7)
Cu_4d Se 11_465 2.4392(7)
Cu_4d Se 12_545 2.4392(7)
Sn_2b Se 9_445 2.5453(7)
Sn_2b Se 10_555 2.5453(7)
Sn_2b Se 11_455 2.5453(7)
Sn_2b Se 12_545 2.5453(7)
#BEGIN Loops that were not found in dictionaries:
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
#END Loops that were not found in dictionaries
