Synthesis and Structure Determination of CaSi1/3B2/3O8/3: A New Calcium Borosilicate
Emmanuel Véron; Mounesha N. Garaga; Denis Pelloquin; Sylvian Cadars; Matthew Suchomel; Emmanuelle Suard; Dominique Massiot; Valérie Montouillout; Guy Matzen; Mathieu Allix; Inorganic Chemistry 52 (2013) 4250–4258; doi:10.1021/ic302114t

data_4334428
_publ_contact_author_address
;CEMHTI site HT
1D avenue de la recherche scientifique
45071 Orleans cedex 2
France
;
_publ_contact_author_email       emmanuel.veron@cnrs-orleans.fr
_publ_contact_author_fax         '33 (0) 238 63 81 03'
_publ_contact_author_name        'Emmanuel V\'eron'
_publ_contact_author_phone       '33 (0) 238 25 55 32'
_publ_section_title
;
 Synthesis and Structure Determination of CaSi1/3B2/3O8/3: A New Calcium
 Borosilicate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4250
_journal_page_last               4258
_journal_paper_doi               10.1021/ic302114t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B0.66 Ca O2.66 Si0.33'
_chemical_formula_weight         99
_chemical_name_common            'Calcium borosilicate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1025(4)
_cell_length_b                   5.26761(10)
_cell_length_c                   3.71319(10)
_cell_measurement_temperature    923
_cell_volume                     236.721(11)
_diffrn_ambient_temperature      923
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59516
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D2B ILL'
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.7781
_exptl_crystal_F_000             196
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.000
_pd_meas_2theta_range_min        0.100
_pd_meas_number_of_points        3179
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159
_pd_proc_2theta_range_min        9.05
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0230
_pd_proc_ls_prof_wR_expected     0.0195
_pd_proc_ls_prof_wR_factor       0.0305
_refine_ls_number_constraints    0
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0105
_refine_ls_shift/su_mean         0.0021
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic302114t_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        236.720(10)
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'B0.66 Ca1 O2.66 Si0.33'
_cod_database_code               4334428