In Situ Modification of a Delafossite-Type PdCoO<sub>2</sub> Bulk Single Crystal for Reversible Hydrogen Sorption and Fast Hydrogen Evolution.
Li, Guowei; Khim, Seunghyun; Chang, Celesta S.; Fu, Chenguang; Nandi, Nabhanila; Li, Fan; Yang, Qun; Blake, Graeme R.; Parkin, Stuart; Auffermann, Gudrun; Sun, Yan; Muller, David A.; Mackenzie, Andrew P.; Felser, Claudia; ACS energy letters 4 (2019) 2185–2191; doi:10.1021/acsenergylett.9b01527

data_4515175
_publ_section_title
;
 In Situ Modification of a Delafossite-Type PdCoO<sub>2</sub> Bulk Single
 Crystal for Reversible Hydrogen Sorption and Fast Hydrogen Evolution.
;
_journal_issue                   9
_journal_name_full               'ACS energy letters'
_journal_page_first              2185
_journal_page_last               2191
_journal_paper_doi               10.1021/acsenergylett.9b01527
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'Co O2 Pd'
_chemical_formula_weight         197.33
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.845(3)
_cell_length_b                   2.845(3)
_cell_length_c                   17.880(16)
_cell_measurement_reflns_used    360
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      80.556
_cell_measurement_theta_min      6.837
_cell_volume                     125.3(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker D8 Venture; Photon100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            389
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.276
_diffrn_reflns_theta_min         3.418
_exptl_absorpt_coefficient_mu    6.731
_exptl_absorpt_correction_T_max  0.2795
_exptl_absorpt_correction_T_min  0.1637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SAD2ABS-2014/4 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             89
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.635
_refine_ls_extinction_coef       0.027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                116
_reflns_number_total             116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz9b01527_si_002.cif
_cod_data_source_block           R-3m
_cod_original_cell_volume        125.3(3)
_cod_database_code               4515175
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              90091
_shelx_hkl_checksum              38071