Elucidating structural order and disorder phenomena in mullite-type Al 4 B 2 O 9 by automated electron diffraction tomography
Zhao, Haishuang; Krysiak, Yaşar; Hoffmann, Kristin; Barton, Bastian; Molina-Luna, Leopoldo; Neder, Reinhard B.; Kleebe, Hans-Joachim; Gesing, Thorsten M.; Schneider, Hartmut; Fischer, Reinhard X.; Kolb, Ute; Journal of Solid State Chemistry 249 (2017) 114–123; doi:10.1016/j.jssc.2017.02.023

data_1560526
_publ_section_title
;
 Elucidating structural order and disorder phenomena in mullite-type Al 4
 B 2 O 9 by automated electron diffraction tomography
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              114
_journal_page_last               123
_journal_paper_doi               10.1016/j.jssc.2017.02.023
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'Al4 B2 O9'
_chemical_formula_weight         273.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8130(10)
_cell_length_b                   5.5418(3)
_cell_length_c                   15.0593(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1236.07(13)
_computing_data_collection       ADT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'FEI Tecnai F30 ST'
_diffrn_measurement_method       'electron precession and ADT'
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_R_equivalents  0.1899
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_Laue_measured_fraction_full 0.780
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1956
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        0.564
_diffrn_reflns_theta_max         0.564
_diffrn_reflns_theta_min         0.037
_diffrn_source                   electron
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    2.940
_exptl_crystal_F_000             375
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.486
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         571
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      4.433
_refine_ls_R_factor_all          0.2961
_refine_ls_R_factor_gt           0.2873
_refine_ls_shift/su_max          0.615
_refine_ls_shift/su_mean         0.137
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5690
_refine_ls_wR_factor_ref         0.5768
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full
;
_reflns_Friedel_fraction_max     .
_reflns_number_gt                555
_reflns_number_total             571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-249-114.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1560526