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_4002758
_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 Mg Mn O5'
_chemical_formula_weight         180.87
_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                104.623(2)
_cell_angle_beta                 90.511(2)
_cell_angle_gamma                92.012(3)
_cell_formula_units_Z            2
_cell_length_a                   3.20758(9)
_cell_length_b                   6.2134(2)
_cell_length_c                   9.4127(4)
_cell_measurement_temperature    300
_cell_volume                     181.376(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D2B
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59619
_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        160.0374
_pd_proc_2theta_range_min        0.0874
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        10.9629
_pd_proc_ls_prof_wR_expected     1.9347
_pd_proc_ls_prof_wR_factor       15.7031
_pd_proc_wavelength              1.596190
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_number_parameters     79
_refine_ls_number_reflns         731
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            16.6247
_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        181.376(9)
_cod_database_code               4002758
_pd_proc_ls_prof_cr_factor       28.4718
_pd_proc_ls_prof_cwr_factor      35.5309
_pd_proc_ls_prof_cwr_expected    4.3775
_pd_proc_ls_prof_chi2            3.33
_pd_proc_ls_prof_echi2           3.33