Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a high-temperature neutron powder diffraction study
Boysen, H.; Lerch, M.; Stys, A.; Senyshyn, A.; Acta Crystallographica Section B 63 (2007) 675–682; doi:10.1107/S0108768107030005

data_2102956
_publ_contact_author_address
;Department f\"ur Geo- und Umweltwissenschaften,
Sektion Kristallographie, LMU M\"unchen,
 Am Coulombwall 1, 85748 Garching, Germany
;
_publ_contact_author_email       boysen@lmu.de
_publ_contact_author_fax         498928914015
_publ_contact_author_name        'Hans Boysen'
_publ_contact_author_phone       498928914040
_publ_section_title
;
 Structure and oxygen mobility in mayenite (Ca~12~Al~14~O~33~): a
 high-temperature neutron powder diffraction study
;
_journal_coeditor_code           WS5057
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              675
_journal_page_last               682
_journal_paper_doi               10.1107/S0108768107030005
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Al14  Ca12  O33'
_chemical_formula_sum            'Al14 Ca12 O33'
_chemical_formula_weight         1386.7
_chemical_name_mineral           mayenite
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0308
_cell_length_b                   12.0308
_cell_length_c                   12.0308
_cell_measurement_temperature    973
_cell_volume                     1741.340
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_database_code_amcsd             0009965
_diffrn_ambient_temperature      973
_diffrn_measurement_device_type  'Debye Scherrer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.548
_exptl_absorpt_coefficient_mu    0.001
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    2.6438
_exptl_crystal_F_000             1373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_number_parameters     41
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0008
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0148
_refine_ls_wR_factor_ref         0.0150
_cod_data_source_file            ws5057.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Renaming the _chemical_name_common data item to _chemical_name_mineral
 and removing the '?' prefix from the data value.

 Antanas Vaitkus,
 2018-08-28
;
_cod_original_cell_volume        1741.319
_cod_original_sg_symbol_Hall     'I -4bd;2ab;3'
_cod_database_code               2102956