Lithium barium silicate, Li~2~BaSiO~4~, from synchrotron powder data
Kim, Jinyoung; Ahn, Docheon; Kulshreshtha, Chandramouli; Sohn, Kee-Sun; Shin, Namsoo; Acta Crystallographica Section C 65 (2009) i14–i16; doi:10.1107/S0108270109006118

data_2017068
_publ_section_title
;
 Lithium barium silicate, Li~2~BaSiO~4~, from synchrotron powder data
;
_journal_coeditor_code           SQ3185
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i14
_journal_page_last               i16
_journal_paper_doi               10.1107/S0108270109006118
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Li2 Ba Si O4'
_chemical_formula_moiety         'O4 Si 4-, Ba 2+, Li2 2+'
_chemical_formula_structural     '(Li2 Si O4) Ba'
_chemical_formula_sum            'Ba Li2 O4 Si'
_chemical_formula_weight         243.3
_chemical_name_systematic
;
lithium barium silicate
;
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   8.100400(10)
_cell_length_b                   8.100400(10)
_cell_length_c                   10.600520(10)
_cell_measurement_temperature    298
_cell_volume                     602.3803(12)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 1990)'
_computing_data_collection       'PLS HRPD Beamline Software (reference?)'
_computing_data_reduction        'FULLPROF (Rodriguez-Carvajal, 1990)'
_computing_molecular_graphics    'Balls&Sticks (Ozawa & Kang, 2004)'
_computing_publication_material  'FULLPROF (Rodriguez-Carvajal, 1990)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1990)'
_computing_structure_solution
'FULLPROF(Rodriguez-Carvajal, 1990) and ENIGMA (Sakata & Sato, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Pohang Light Source 8C2 HRPD Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.54960
_exptl_crystal_density_diffrn    4.02270(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_refine_diff_density_max         0.5589
_refine_diff_density_min         -0.4076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.70
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     50
_refine_ls_shift/su_max_lt       .001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sq3185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        602.380(10)
_cod_original_sg_symbol_H-M      'P 63 C M'
_cod_database_code               2017068