β-NaVP2O7 as a Superior Electrode Material for Na-Ion Batteries
Drozhzhin, Oleg A.; Tertov, Ilya V.; Alekseeva, Anastasia M.; Aksyonov, Dmitry A.; Stevenson, Keith J.; Abakumov, Artem M.; Antipov, Evgeny V.; Chemistry of Materials 31 (2019) 7463–; doi:10.1021/acs.chemmater.9b02124

data_4003050
_publ_section_title
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 \b-NaVP2O7 as a Superior Electrode Material for Na-Ion Batteries
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7463
_journal_paper_doi               10.1021/acs.chemmater.9b02124
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'O7 P2 V'
_chemical_formula_weight         224.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.28(4)
_cell_angle_beta                 103.21(5)
_cell_angle_gamma                96.37(5)
_cell_formula_units_Z            2
_cell_length_a                   7.819(3)
_cell_length_b                   6.147(3)
_cell_length_c                   6.133(2)
_cell_measurement_temperature    293
_cell_volume                     272.2(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Huber G670'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa1
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    21.138
_exptl_crystal_density_diffrn    2.7437
_exptl_crystal_F_000             218
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        100.287
_pd_meas_2theta_range_min        7.008
_pd_meas_number_of_points        4665
_pd_proc_2theta_range_max        100.287
_pd_proc_2theta_range_min        7.008
_pd_proc_ls_background_function  '18 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0298
_pd_proc_ls_prof_wR_expected     0.0033
_pd_proc_ls_prof_wR_factor       0.0413
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.67
_refine_ls_goodness_of_fit_all   12.51
_refine_ls_number_constraints    31
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0542
_refine_ls_shift/su_mean         0.0138
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0763
_refine_ls_wR_factor_gt          0.0763
_cod_data_source_file            cm9b02124_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
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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/current/ACS/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_formula_sum        'V P2 O7'
_cod_database_code               4003050