Atomic Pillar Effect in PdxNbS2 To Boost Basal Plane Activity for Stable Hydrogen Evolution
Huang, Chong; Wang, Xin; Wang, Dong; Zhao, Wei; Bu, Kejun; Xu, Jijian; Huang, Xieyi; Bi, Qingyuan; Huang, Jian; Huang, Fuqiang; Chemistry of Materials 31 (2019) 4726–; doi:10.1021/acs.chemmater.9b00821

data_4003011
_publ_section_title
;
 Atomic Pillar Effect in PdxNbS2 To Boost Basal Plane Activity for Stable
 Hydrogen Evolution
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4726
_journal_paper_doi               10.1021/acs.chemmater.9b00821
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Nb2 Pd0.45 S4'
_chemical_formula_sum            'Nb2 Pd0.45 S4'
_chemical_formula_weight         361.94
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.3379(5)
_cell_length_b                   3.3379(5)
_cell_length_c                   12.2147(18)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.3732
_cell_measurement_theta_min      3.3264
_cell_volume                     117.86(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            218
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.520
_diffrn_reflns_theta_min         3.336
_exptl_absorpt_coefficient_mu    8.103
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.099
_exptl_crystal_description       clavate
_exptl_crystal_F_000             167
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.575
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         95
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                88
_reflns_number_total             95
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00821_si_002.cif
_cod_data_source_block           hklall_a
_cod_original_cell_volume        117.86(4)
_cod_database_code               4003011
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40474
_shelx_hkl_checksum              45741