Unraveling the transition from alluaudite to triphylite phases during LiFePO4 hydrothermal synthesis
Kurashkina, Anna A.; Alekseeva, Anastasia M.; Soboleva, Iana S.; Sobolev, Alexey V.; Mironov, Andrey V.; Marikutsa, Artem V.; Mikheev, Ivan V.; Shatalova, Tatyana B.; Presniakov, Igor A.; Drozhzhin, Oleg A.; Antipov, Evgeny V.; CrystEngComm 27 (2025) 4209–4220; doi:10.1039/D5CE00097A

data_7250487
_publ_section_title
;
 Unraveling the transition from alluaudite to triphylite phases during
 LiFePO4 hydrothermal synthesis
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4209
_journal_page_last               4220
_journal_paper_doi               10.1039/D5CE00097A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_structural     Na0.69Fe3(HPO4)2(PO4)
_chemical_formula_sum            'Fe3 H2 Na0.69 O12 P3'
_chemical_formula_weight         470.23
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9917(8)
_cell_length_b                   12.3080(9)
_cell_length_c                   6.4995(4)
_cell_measurement_temperature    293
_cell_volume                     872.54(10)
_computing_data_collection       WinXPOW
_computing_structure_refinement  JANA2006
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE STADI P'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.7890
_exptl_absorpt_coefficient_mu    18.192
_exptl_crystal_density_diffrn    3.5796
_exptl_crystal_F_000             914
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.012
_pd_meas_2theta_range_max        90.004
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        6668
_pd_proc_2theta_range_inc        0.012
_pd_proc_2theta_range_max        90.004
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '18 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0596
_pd_proc_ls_prof_wR_expected     0.0645
_pd_proc_ls_prof_wR_factor       0.0774
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    9
_refine_ls_number_parameters     71
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0989
_refine_ls_shift/su_mean         0.0500
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0385
_refine_ls_wR_factor_gt          0.0380
_cod_data_source_file            d5ce00097a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250487.cif.
;
_cod_original_cell_volume        872.56(10)
_cod_original_formula_sum        Fe3Na0.69H2O12P3
_cod_database_code               7250487