Precursor Effects and Formation Mechanism of Polyol-Synthesized Thermoelectric Bi2Te3
Donohoe, Madison; Licskai, Tristan; Niknam, Ehsan; Assoud, Abdeljalil; Zou, Tianze; Kycia, Jan B.; Kleinke, Holger; Nanoscale  (2026) –; doi:10.1039/D5NR05277G

data_1577016
_publ_section_title
;
 Precursor effects and formation mechanism of polyol-synthesized
 thermoelectric Bi<sub>2</sub>Te<sub>3</sub>.
;
_journal_issue                   17
_journal_name_full               Nanoscale
_journal_page_first              9365
_journal_page_last               9379
_journal_paper_doi               10.1039/d5nr05277g
_journal_volume                  18
_journal_year                    2026
_chemical_formula_sum            'C8 H16 Bi3 N O11'
_chemical_formula_weight         929.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   FMap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-16 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8916(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4599(4)
_cell_length_b                   15.1984(9)
_cell_length_c                   13.7746(8)
_cell_measurement_reflns_used    511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     1559.76(15)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.680
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0.5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.820
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.957
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.000075(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.5621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3589
_reflns_number_total             4545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr05277g2.cif
_cod_data_source_block           Bi3C8H16NO11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1577016.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1577016
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.728
_shelx_res_checksum              15800