Direct synthesis and characterization of mixed-valent Li0.5−δCoPO4, a Li-deficient derivative of the Cmcm polymorph of LiCoPO4
Ludwig, Jennifer; Alarcón-Suesca, Carlos; Geprägs, Stephan; Nordlund, Dennis; Doeff, Marca M.; Orench, Inés Puente; Nilges, Tom; RSC Adv. 7 (2017) 28069–; doi:10.1039/C7RA04043A

data_7228333
_publ_section_title
;
 Direct synthesis and characterization of mixed-valent
 Li0.5&#x2212;\dCoPO4, a Li-deficient derivative of the Cmcm polymorph of
 LiCoPO4
;
_journal_issue                   45
_journal_name_full               'RSC Adv.'
_journal_page_first              28069
_journal_paper_doi               10.1039/C7RA04043A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_structural     'Li0.39 Co0.96 P O4'
_chemical_formula_sum            'Co0.96 Li0.39 O4 P'
_chemical_formula_weight         154.3
_chemical_name_common            'lithium cobalt phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3385(2)
_cell_length_b                   8.1763(3)
_cell_length_c                   6.3716(2)
_cell_measurement_temperature    298
_cell_volume                     278.115(17)
_diffrn_ambient_temperature      298
_diffrn_detector                 'linear PSD'
_diffrn_detector_type            'Dectris MYTHEN DCS 1K'
_diffrn_measurement_device       'X-ray powder diffractometer'
_diffrn_measurement_device_type  'Stoe STADI P'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a1'
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'Cromer, D. T.; Liberman, D. A., Acta Crystallogr., Sect. A 1981, A37, (2), 267-268.'
_exptl_crystal_density_diffrn    3.684
_exptl_crystal_F_000             297
_pd_block_diffractogram_id       Li0.39Co0.96PO4_Cmcm
_pd_char_colour                  'light pink'
_pd_char_particle_morphology     powder
_pd_instr_location
;Technical University of Munich
Department of Chemistry 
Lichtenbergstr. 4 
85747 Garching 
Germany 
;
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        60.015
_pd_meas_2theta_range_min        3.030
_pd_meas_number_of_points        3800
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        60.015
_pd_proc_2theta_range_min        3.03
_pd_proc_ls_background_function  '35 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0257
_pd_proc_ls_prof_wR_expected     0.0267
_pd_proc_ls_prof_wR_factor       0.0327
_pd_spec_mounting                'sealed 0.5 mm capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.0151
_refine_ls_shift/su_mean         0.0012
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0172
_refine_ls_wR_factor_gt          0.0172
_cod_data_source_file            c7ra04043a1.cif
_cod_data_source_block           Li0.39Co0.96PO4_Li(0.5-d)CoPO4_Cmcm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        278.116(19)
_cod_original_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_original_formula_sum        'Co0.96 Li0.39 O4 P1'
_cod_database_code               7228333