Crystal structures and cation ordering in Cs~2~MgSi~5~O~12~, Rb~2~MgSi~5~O~12~ and Cs~2~ZnSi~5~O~12~ leucites
Bell, A. M. T.; Henderson, C. M. B.; Acta Crystallographica Section B 65 (2009) 435–444; doi:10.1107/S0108768109024860

data_2104394
_publ_section_title
;
 Crystal structures and cation ordering in Cs~2~MgSi~5~O~12~,
 Rb~2~MgSi~5~O~12~ and Cs~2~ZnSi~5~O~12~ leucites
;
_journal_coeditor_code           HW5004
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               444
_journal_paper_doi               10.1107/S0108768109024860
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Cs2 Mg Si5 O12'
_chemical_formula_sum            'Cs2 Mg O12 Si5'
_chemical_formula_weight         622.5362
_chemical_name_common            'cesium magnesium leucite'
_chemical_name_systematic
;
dicesium magnesium pentasilicate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6371(5)
_cell_length_b                   13.6689(5)
_cell_length_c                   13.7280(5)
_cell_measurement_temperature    298
_cell_volume                     2558.96(16)
_computing_cell_refinement       'Celref (Laugier & Bochu, 2003)'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'Balls and Sticks (Kang & Ozawa, 2004)'
_computing_publication_material  'encifer (CCDC, 2008)'
_computing_structure_refinement  'TOPAS (Coelho, 2000)'
_computing_structure_solution    'coordinates taken from a related compound'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'In-house design'
_diffrn_radiation_monochromator  'Si(111) channel-cut crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.993773
_exptl_absorpt_coefficient_mu    18.8440(10)
_exptl_crystal_density_diffrn    3.2318(2)
_exptl_crystal_density_method    'not measured'
_pd_block_diffractogram_id       csmg2phpd
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_instr_location
' High resolution powder diffractometer on station 9.1, Daresbury SRS.'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        9801
_pd_meas_scan_method             step
_pd_prep_cool_rate               700
_pd_prep_pressure                50000
_pd_prep_temperature             1773
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        75
_pd_proc_2theta_range_min        6
_pd_proc_info_excluded_regions   '2-6 degrees and 75-100 degrees 2\q.'
_pd_proc_ls_background_function  Chebychev
_pd_proc_ls_pref_orient_corr     None
_pd_proc_ls_profile_function     'Fundamental Parameters'
_pd_proc_ls_prof_R_factor        0.1144
_pd_proc_ls_prof_wR_expected     0.0526
_pd_proc_ls_prof_wR_factor       0.1467
_pd_proc_wavelength              0.993773
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              40
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_goodness_of_fit_all   2.786
_refine_ls_number_constraints    6
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_shift/su_max          0.001
_cod_data_source_file            hw5004.cif
_cod_data_source_block           1
_cod_original_cell_volume        2559.0(2)
_cod_database_code               2104394