Dehydration-Rehydration Studies on Polytypes of Chloride and Nitrate Layered Double Hydroxides of Nordstrandite and Bayerite: a Comparative Study.
Venkataraman, Kavitha; Thomas, Grace S.; ACS omega 7 (2022) 5393–5400; doi:10.1021/acsomega.1c06630

data_4519349
_publ_section_title
;
 Dehydration-Rehydration Studies on Polytypes of Chloride and Nitrate
 Layered Double Hydroxides of Nordstrandite and Bayerite: a Comparative
 Study.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              5393
_journal_page_last               5400
_journal_paper_doi               10.1021/acsomega.1c06630
_journal_volume                  7
_journal_year                    2022
_chemical_compound_source        'Layered Double Hydroxide'
_chemical_formula_analytical     '[Li2 Al4 (OH)12] (Cl)2'
_chemical_formula_moiety         'Li1 Al2 Cl1 O6'
_chemical_formula_structural     '[LiAl2(OH)6][Cl]'
_chemical_formula_sum            'Al2 Cl Li O6'
_chemical_formula_weight         192.401
_chemical_name_common
'Lithium Aluminium Chloride Layered Double Hydroxide'
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   5.1098(2)
_cell_length_b                   5.1098(2)
_cell_length_c                   7.1704(3)
_cell_measurement_temperature    398
_cell_volume                     162.137(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      398
_diffrn_detector                 'Scintillation counter'
_diffrn_detector_type            Bruker
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   X-ray
_diffrn_source_target            NaI
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  White
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020006
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        4751
_pd_proc_2theta_range_inc        0.020006
_pd_proc_2theta_range_max        99.9337
_pd_proc_2theta_range_min        4.9337
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        12.5996
_pd_proc_ls_prof_wR_expected     10.2999
_pd_proc_ls_prof_wR_factor       16.6313
_pd_proc_wavelength              1.541840
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.6
_refine_ls_number_parameters     3
_refine_ls_number_reflns         97
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.3596
_cod_data_source_file            ao1c06630_si_003.cif
_cod_data_source_block           Crystal
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        162.139(13)
_cod_original_formula_sum        'Al2 Cl1 Li1 O6'
_cod_database_code               4519349
_pd_proc_ls_prof_bragg_r_factor  0.0735
_refine_ls_r_f_factor            0.0424
_pd_proc_ls_prof_cr_factor       22.8215
_pd_proc_ls_prof_cwr_factor      25.1910
_pd_proc_ls_prof_cwr_expected    15.6010
_pd_proc_ls_prof_chi2            2.6073
_pd_proc_ls_prof_echi2           2.5673