Vapor Growth and Chemical Delithiation of Stoichiometric LiCoO2Crystals
Lin, Qiyin; Li, Qing’an; Gray, Kenneth E.; Mitchell, John F.; Crystal Growth & Design 12 (2012) 1232–; doi:10.1021/cg201238n

data_4505482
_publ_section_title
;
 Vapor Growth and Chemical Delithiation of Stoichiometric LiCoO2Crystals
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1232
_journal_paper_doi               10.1021/cg201238n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'Co Li O2'
_chemical_formula_weight         97.87
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   2.8150(3)
_cell_length_b                   2.8150(3)
_cell_length_c                   14.0516(6)
_cell_measurement_reflns_used    1478
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.34
_cell_measurement_theta_min      4.35
_cell_volume                     96.430(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            776
_diffrn_reflns_theta_full        34.28
_diffrn_reflns_theta_max         34.28
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    12.685
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.4141
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             138
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         71
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                71
_reflns_number_total             71
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201238n_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4505482