Synthesis and Disordered Crystal Structure of Al3O3.5C0.5
Toru Asaka; Ryosuke Kotani; Tatsunari Kudo; Hideto Yoshida; Koichiro Fukuda; Inorganic Chemistry 52 (2013) 2648–2653; doi:10.1021/ic302674g

data_4334039
_publ_contact_author_address
;
Department of Materials Science and Engineering, Nagoya Institute of
Technology, Nagoya 466-8555, Japan
Department of Earth and Planetary Science, Graduate School of Science, 
The University of Tokyo, Tokyo 113-0033, Japan

;
_publ_contact_author_email       fukuda.koichiro@nitech.ac.jp
_publ_contact_author_name        'Koichiro Fukuda'
_publ_section_title
;
 Synthesis and Disordered Crystal Structure of Al3O3.5C0.5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2648
_journal_page_last               2653
_journal_paper_doi               10.1021/ic302674g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         ???
_chemical_formula_sum            'C0.5 Al3 O3.5'
_chemical_formula_weight         142.948
_chemical_name_systematic        'Aluminum oxycarbide'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2012-11-27 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.9588(1)
_cell_length_b                   2.9588(1)
_cell_length_c                   28.4080(7)
_cell_measurement_temperature    293
_cell_volume                     215.379(12)
_computing_cell_refinement       PDXL
_computing_data_collection       'PDXL (Rigaku, 2007)'
_computing_data_reduction        PDXL
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'RIETAN-FP (Izumi & Momma, 2007)'
_computing_structure_solution    PDXL
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku SmartLab'
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_source                   'x-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    10.8382
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.306
_exptl_crystal_F_000             210.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        157.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        15201
_pd_meas_scan_method             cont
_pd_prep_pressure                100
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        157.0
_pd_proc_2theta_range_min        5.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.03137
_pd_proc_ls_prof_wR_expected     0.03429
_pd_proc_ls_prof_wR_factor       0.04110
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_equat              0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     63
_refine_ls_number_reflns         112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01431
_refine_ls_R_Fsqd_factor         0.01439
_refine_ls_R_I_factor            0.01964
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic302674g_si_002.cif
_cod_data_source_block           ?
_cod_original_cell_volume        215.38(1)
_cod_original_sg_symbol_H-M      'R -3 m '
_cod_original_formula_sum        'C0.50 Al3 O3.50'
_cod_database_code               4334039