Observation of High Seebeck Coefficient and Low Thermal Conductivity in [SrO]-Intercalated CuSbSe2 Compound
Bu, Kejun; Huang, Jian; Luo, Mengjia; Guan, Mengjia; Zheng, Chong; Pan, Jie; Zhang, Xian; Wang, Sishun; Zhao, Wei; Shi, Xun; Xu, Li; Huang, Fuqiang; Chemistry of Materials 30 (2018) 5539–; doi:10.1021/acs.chemmater.8b02651

data_4003130
_publ_section_title
;
 Observation of High Seebeck Coefficient and Low Thermal Conductivity in
 [SrO]-Intercalated CuSbSe2 Compound
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5539
_journal_paper_doi               10.1021/acs.chemmater.8b02651
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'Cu O Sb Se2, Sr'
_chemical_formula_sum            'Cu O Sb Se2 Sr'
_chemical_formula_weight         446.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.764(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.641(2)
_cell_length_b                   4.0199(11)
_cell_length_c                   9.013(3)
_cell_measurement_reflns_used    555
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      24.3175
_cell_measurement_theta_min      2.4695
_cell_volume                     253.37(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4525
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    34.142
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         532
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0392
_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/[\s^2^(Fo^2^)+(0.0199P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                381
_reflns_number_total             532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b02651_si_001.cif
_cod_data_source_block           SrCuSbSeO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4003130
_shelx_res_checksum              35229
_shelx_hkl_checksum              74419