The Crystal Chemistry of Ca10-y(SiO4)3(SO4)3Cl2-x-2yFx Ellestadite
Yanan Fang; Clemens Ritter; Tim White; Inorganic Chemistry 50 (2011) 12641–12650; doi:10.1021/ic201673r

data_4327127
_publ_contact_author_address
;    
      School of Materials Science and Engineering
      Nanyang Technological University
      50 Nanyang Avenue, 639798
      Singapore
;
_publ_contact_author_email       fang0027@e.ntu.edu.sg
_publ_contact_author_name        'Yanan Fang'
_publ_contact_author_phone       06598659194
_publ_section_title
;
 The Crystal Chemistry of Ca10-y(SiO4)3(SO4)3Cl2-x-2yFx Ellestadite
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12641
_journal_page_last               12650
_journal_paper_doi               10.1021/ic201673r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ca9.72 Cl1.04 F0.4 O24 S3 Si3'
_chemical_formula_weight         998.46
_chemical_name_common            ellestadite
_chemical_name_systematic
;
ellestadite
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.6239(3)
_cell_length_b                   9.6239(3)
_cell_length_c                   6.8774(3)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    298
_cell_volume                     551.64(3)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_molecular_graphics    'Diamond 3.2 (K. Brandenburg, 2011)'
_computing_publication_material  'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_ambient_temperature      298
_diffrn_detector                 '3He detector'
_diffrn_measurement_device_type  'ILL high resolution D1A diffractometer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.38994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.00
_exptl_crystal_F_000             123.04
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        150
_pd_meas_2theta_range_min        0
_pd_meas_number_of_points        3667
_pd_meas_scan_method             fixed
_pd_prep_pressure                101.325
_pd_prep_temperature             1223
_pd_proc_info_excluded_regions
'0.0 to 8 degrees unreliable due to background'
_pd_proc_ls_prof_R_factor        0.0337
_pd_proc_ls_prof_wR_factor       0.0430
_pd_proc_wavelength              1.38994
_pd_spec_mounting                ' packed powder in vanadium can'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.58
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     35
_refine_ls_number_restraints     1
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic201673r_si_001_3.cif
_cod_data_source_block           Ca9.72(SiO4)3(SO4)3Cl1.04F0.4
_cod_original_cell_volume        551.64(2)
_cod_database_code               4327127