Crystal Structure and Physical Properties of Ternary Phases around the Composition Cu5Sn2Se7with Tetrahedral Coordination of Atoms
Fan, Jing; Carrillo-Cabrera, Wilder; Antonyshyn, Iryna; Prots, Yurii; Veremchuk, Igor; Schnelle, Walter; Drathen, Christina; Chen, Lidong; Grin, Yuri; Chemistry of Materials 26 (2014) 5244–; doi:10.1021/cm501899q

data_4002064
_publ_section_title
;
 Crystal Structure and Physical Properties of Ternary Phases around the
 Composition Cu5Sn2Se7with Tetrahedral Coordination of Atoms
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5244
_journal_paper_doi               10.1021/cm501899q
_journal_volume                  26
_journal_year                    2014
_chemical_compound_source        'high temperature synchrotron diffraction'
_chemical_formula_sum            'Cu5.6 Se8 Sn2.4'
_chemical_formula_weight         1272.45
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.74738(1)
_cell_length_b                   5.74738(1)
_cell_length_c                   11.45583(3)
_cell_measurement_temperature    873
_cell_volume                     378.4133(14)
_computing_cell_refinement       'WinCSD (Akselrud et al, 1993)'
_computing_data_reduction        'WinCSD (Akselrud et al, 1993)'
_computing_publication_material
;
WinCSD (Akselrud et al, 1993)
L.G. Akselrud, P.Yu. Zavalii, Yu.N. Grin, 
V.K. Pecharsky, B. Baumgartner, E. W\"olfel,
(1993) Materials Science Forum, 133-136, 335-340
;
_computing_structure_refinement  'WinCSD (Akselrud et al, 1993)'
_computing_structure_solution    'WinCSD (Akselrud et al, 1993)'
_diffrn_ambient_temperature      873
_diffrn_detector                 'Nine crystal multi-analyser stage'
_diffrn_detector_type            'position sensitive detector'
_diffrn_measurement_device_type  'ID31 beamline at ESRF'
_diffrn_radiation_monochromator  'Si 111 crystal'
_diffrn_radiation_wavelength     0.430459
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            149
_diffrn_source                   synchrotron
_diffrn_source_target
;
;
_diffrn_source_type              'high resolution beamline ID31'
_exptl_absorpt_coefficient_mu    9.33
_exptl_crystal_density_diffrn    5.5833(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554.4
_pd_char_colour                  metallic-grey
_pd_char_particle_morphology     isoform
_pd_instr_location
; 
European Synchrotron Radiation Facility (ESRF)
;
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        32
_pd_meas_2theta_range_min        2.5
_pd_meas_number_of_points        29501
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
; Preffered orientation was refined using WinCSD
formula (V.K. Pecharskii, L.G. Akselrud, P.Yu. Zavalii
(1987) Soviet Physics Crystallogr., 32, 514-516):

I~corr~=I~obs~/[1+(\t^2^-1)^.^sin^2^\f]^1/2^

'Axis'  1  1  0, \t=1.12(2)

;
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0620
_pd_proc_ls_prof_wR_factor       0.1254
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     18
_refine_ls_R_I_factor            0.0315
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_reflns_number_total             149
_cod_data_source_file            cm501899q_si_003.cif
_cod_data_source_block           Cu5.6Se8Sn2.4
_cod_depositor_comments
'Adding full bibliography for 4002063--4002064.cif.'
_cod_original_cell_volume        378.414(2)
_cod_database_code               4002064