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_4002756
_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 Mg0.66 Mn1.33 O5'
_chemical_formula_weight         191.1
_chemical_name_systematic        ' Mg2_3Mn4_3B2O5'
_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                104.7356(13)
_cell_angle_beta                 90.6239(13)
_cell_angle_gamma                91.943(3)
_cell_formula_units_Z            2
_cell_length_a                   3.23914(7)
_cell_length_b                   6.23470(16)
_cell_length_c                   9.4884(3)
_cell_measurement_temperature    300
_cell_volume                     185.172(9)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Panalytical Empyreon'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016714
_pd_meas_2theta_range_max        74.45772
_pd_meas_2theta_range_min        6.10862
_pd_meas_number_of_points        4091
_pd_proc_2theta_range_inc        0.016714
_pd_proc_2theta_range_max        74.3425
_pd_proc_2theta_range_min        5.9934
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.5785
_pd_proc_ls_prof_wR_expected     5.4155
_pd_proc_ls_prof_wR_factor       7.2411
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.337
_refine_ls_number_parameters     83
_refine_ls_number_reflns         395
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.4511
_cod_data_source_file            cm7b00177_si_001.cif
_cod_data_source_block           MnMgB2O5
_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        185.171(9)
_cod_database_code               4002756
_pd_proc_ls_prof_cr_factor       25.8593
_pd_proc_ls_prof_cwr_factor      21.0844
_pd_proc_ls_prof_cwr_expected    15.7688
_pd_proc_ls_prof_chi2            1.7878
_pd_proc_ls_prof_echi2           1.9479