MgxMn2‒xB2O5 Pyroborates (2/3 ≤ x ≤ 4/3): High Capacity and High Rate Cathodes for Li-Ion Batteries
Glass, Hugh F. J.; Liu, Zigeng; Bayley, Paul M.; Suard, Emmanuelle; Bo, Shou-Hang; Khalifah, Peter G.; Grey, Clare P.; Dutton, Siân E.; Chemistry of Materials 29 (2017) 3118–; doi:10.1021/acs.chemmater.7b00177

data_4002757
_publ_section_title
;
 MgxMn2--xB2O5 Pyroborates (2/3 &#x2264; x &#x2264; 4/3): High Capacity
 and High Rate Cathodes for Li-Ion Batteries
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3118
_journal_paper_doi               10.1021/acs.chemmater.7b00177
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'B2 Mg1.33 Mn0.66 O5'
_chemical_formula_weight         170.66
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.5559(15)
_cell_angle_beta                 90.5538(15)
_cell_angle_gamma                92.0289(14)
_cell_formula_units_Z            2
_cell_length_a                   3.18809(7)
_cell_length_b                   6.20210(12)
_cell_length_c                   9.36747(20)
_cell_measurement_temperature    300
_cell_volume                     179.131(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D2B
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59669
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3200
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.9479
_pd_proc_2theta_range_min        -0.0021
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.7194
_pd_proc_ls_prof_wR_expected     1.7466
_pd_proc_ls_prof_wR_factor       5.9497
_pd_proc_wavelength              1.596692
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.75
_refine_ls_number_parameters     98
_refine_ls_number_reflns         713
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.2207
_cod_data_source_file            cm7b00177_si_001.cif
_cod_data_source_block           ;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        179.131(6)
_cod_database_code               4002757
_pd_proc_ls_prof_cr_factor       8.7517
_pd_proc_ls_prof_cwr_factor      12.2376
_pd_proc_ls_prof_cwr_expected    3.5925
_pd_proc_ls_prof_chi2            11.6040
_pd_proc_ls_prof_echi2           7.5575