Structure Determination and Relative Properties of Novel Cubic Borates MM'4(BO3)3 (M = Li, M' = Sr; M = Na, M' = Sr, Ba)
Li Wu; Xiao Long Chen; Hui Li; Meng He; Yan Ping Xu; Xi Zhen Li; Inorganic Chemistry 44 (2005) 6409–6414; doi:10.1021/ic050299s

data_4309483
_publ_contact_author_address
;
      Beijing National Laboratory for Condensed Matter Physics
      Institute of Physics 
      Chinese Academy of Sciences
      P.O.Box 603, Beijing 100080 
      People's Republic of China
;
_publ_contact_author_email       xlchen@aphy.iphy.ac.cn
_publ_contact_author_fax         86(10)82649531
_publ_contact_author_name        'Professor Xiaolong Chen'
_publ_contact_author_phone       86(10)82649039
_publ_section_title
;
Structure Determination and Relative Properties of Novel Cubic Borates
MM'4(BO3)3 (M = Li, M' = Sr; M = Na, M' = Sr, Ba)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6409
_journal_page_last               6414
_journal_paper_doi               10.1021/ic050299s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_iupac          'Na Ba4 (B O3)3'
_chemical_formula_moiety         'B3 Ba4 Na O9'
_chemical_formula_structural     'Ba4 Na (B O3)3'
_chemical_formula_sum            'B3 Ba4 Na O9'
_chemical_formula_weight         748.68
_chemical_melting_point          1207.0
_chemical_name_systematic
;
natrium barium borate
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.80719(8)
_cell_length_b                   15.80719(8)
_cell_length_c                   15.80719(8)
_cell_measurement_temperature    295
_cell_volume                     3949.70(3)
_computing_cell_refinement       'Highscore1.0b (Philips Electronics 2002)'
_computing_data_collection       'XPRESS 1.1.1 (MAC Science, 1995)'
_computing_data_reduction        'Highscore1.0b (Philips Electronics 2002)'
_computing_molecular_graphics    'Balls & sticks(Kang & Ozawa,2003)'
_computing_structure_refinement  'FULLPROF(J. Rodriguez-Carvajal,2003)'
_computing_structure_solution    SHEXLS97(Sheldric,1997)
_diffrn_ambient_temperature      295
_diffrn_detector
'one-dimensional position-sensitive proportional counter'
_diffrn_detector_type            PSPC
_diffrn_measurement_device_type  M21XHF-SRA
_diffrn_radiation_monochromator  none
_diffrn_source                   'self-rotating anode x-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    5.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5152
_pd_block_diffractogram_id       nababoprofile
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        5500
_pd_meas_scan_method             step
_pd_prep_temperature             1103
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        10
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr
; I~corr~ = I~obs~[G~2~+(1-G~2~)exp(G~1~a^2^)], 
   axis (001), 
   (March, 1932)
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.106
_pd_proc_ls_prof_wR_expected     0.0857
_pd_proc_ls_prof_wR_factor       0.144
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              35
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.7
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     28
_refine_ls_R_I_factor            0.0743
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/Y~i~'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic050299ssi20050519_045158_1.cif
_cod_data_source_block           nababodata
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y~i~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/Y~i~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3949.69(6)
_cod_database_code               4309483