New Monoclinic Phase at the Composition Cu2SnSe3 and Its Thermoelectric Properties
Jing Fan; Wilder Carrillo-Cabrera; Lev Akselrud; Iryna Antonyshyn; Lidong Chen; Yuri Grin; Inorganic Chemistry 52 (2013) 11067–11074; doi:10.1021/ic401317k

data_4336175
_publ_contact_author_address
;
Max-Planck-Institut f\"ur Chemische Physik fester Stoffe
N\"othnitzer Str. 40
D-01187 Dresden
Germany
;
_publ_contact_author_email       grin@cpfs.mpg.de
_publ_contact_author_fax         49(351)46464002
_publ_contact_author_name        'Yuri Grin'
_publ_contact_author_phone       49(351)46464000
_publ_section_title
;
 New Monoclinic Phase at the Composition Cu2SnSe3 and Its Thermoelectric
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11067
_journal_page_last               11074
_journal_paper_doi               10.1021/ic401317k
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'Cu2 Se3 Sn'
_chemical_formula_weight         482.65
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 99.865(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.9714(2)
_cell_length_b                   12.0787(5)
_cell_length_c                   13.3935(5)
_cell_measurement_radiation      CuK\a1
_cell_measurement_reflns_used    75
_cell_measurement_temperature    295
_cell_measurement_theta_max      100.3
_cell_measurement_theta_min      3
_cell_measurement_wavelength     1.54056
_cell_volume                     1111.13(7)
_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      295
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1336
_diffrn_source                   synchrotron
_diffrn_source_target
;
;
_diffrn_source_type              'high resolution beamline ID31'
_exptl_absorpt_coefficient_mu    9.59
_exptl_crystal_density_diffrn    5.771
_exptl_crystal_F_000             1680
_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        33
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        30001
_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=1.37(1)
;
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.1034
_pd_proc_ls_prof_wR_factor       0.1558
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     88
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_reflns_number_total             1336
_cod_data_source_file            ic401317k_si_001.cif
_cod_data_source_block           Cu2Se3Sn
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4336175
_refine_ls_r_factor_i            0.0596