New bismuth calcium oxysilicate with apatite structure: Synthesis and structural characterization
Uvarov, Vladimir; Shenawi-Khalil, Sanaa; Popov, Inna; Journal of Solid State Chemistry 183 (2010) 1484–1489; doi:10.1016/j.jssc.2010.04.028

data_1563539
_publ_section_title
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 New bismuth calcium oxysilicate with apatite structure: Synthesis and
 structural characterization
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1484
_journal_page_last               1489
_journal_paper_doi               10.1016/j.jssc.2010.04.028
_journal_volume                  183
_journal_year                    2010
_chemical_compound_source        synthezed
_chemical_formula_analytical     'H2.5 Bi2.15 Ca2 O12.475 Si3'
_chemical_formula_iupac          'H5 Bi4.3 Ca4 O24.95 Si6'
_chemical_formula_moiety         'H2.5 Bi2.15 Ca2 O12.475 Si3'
_chemical_formula_structural     'Ca4 Bi4.3 (SiO4) (HSiO4)5 O0.95'
_chemical_formula_sum            'Bi2.15 Ca2 H2.5 O12.475 Si3'
_chemical_formula_weight         815.14
_chemical_name_systematic
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Tetracalcium Tetrabismuth Hexakis (silicate) Oxide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   9.6090(7)
_cell_length_b                   9.6090(7)
_cell_length_c                   7.0521(7)
_cell_measurement_temperature    295
_cell_volume                     563.90(8)
_computing_cell_refinement       'TOPAS v.3 (Bruker AXS, 2006)'
_computing_data_collection       'Diffrac Plus (Bruker AXS, 2006)'
_computing_data_reduction        'TOPAS v.3'
_computing_molecular_graphics    'TOPAS v.3'
_computing_structure_refinement  'TOPAS v.3'
_computing_structure_solution    none
_diffrn_ambient_temperature      295
_diffrn_detector                 'scintillation detector'
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  G\"obel
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Cu K\a'
_exptl_crystal_density_diffrn    4.79
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  off-white
_pd_char_particle_morphology     powder
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        85
_pd_meas_2theta_range_min        8
_pd_meas_number_of_points        3750
_pd_meas_scan_method             step
_pd_prep_cool_rate               5
_pd_prep_pressure                100
_pd_prep_temperature             1075
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        85
_pd_proc_2theta_range_min        8
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0439
_pd_proc_ls_prof_wR_expected     0.0453
_pd_proc_ls_prof_wR_factor       0.0822
_pd_spec_mounting                ' Powder in the low backgroun quartz holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     37
_refine_ls_R_I_factor            .0456
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2010-183-1484.cif
_cod_data_source_block           CaBi(SiO4)
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        563.9
_cod_original_formula_sum        'H2.5 Bi2.15 Ca2 O12.475 Si3'
_cod_database_code               1563539