Synchrotron study of the garnet-type oxide Li~6~CaSm~2~Ta~2~O~12~
Yoo, Chung-Yul; Kim, Sung-Chul; Lee, Seung-Soo; Kim, Seung-Joo; Acta Crystallographica Section E 65 (2009) i74–; doi:10.1107/S1600536809040008

data_2224050
_publ_section_title
;
 Synchrotron study of the garnet-type oxide Li~6~CaSm~2~Ta~2~O~12~
;
_journal_coeditor_code           WM2261
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i74
_journal_paper_doi               10.1107/S1600536809040008
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Li6 Ca Sm2 Ta2 O12'
_chemical_formula_structural     'Li6 Ca Sm2 Ta2 O12'
_chemical_formula_sum            'Ca Li6 O12 Sm2 Ta2'
_chemical_formula_weight         936.45
_chemical_name_systematic
;
Hexalithium calcium disamarium(III) ditantalum(V) dodecaoxide
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
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_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
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_cell_length_a                   12.55128(7)
_cell_length_b                   12.55128(7)
_cell_length_c                   12.55128(7)
_cell_measurement_pressure       103
_cell_measurement_temperature    298
_cell_volume                     1977.261(19)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 2001)'
_computing_data_collection       'local software at 8C2 HRPD beamline'
_computing_data_reduction        'FULLPROF (Rodriguez-Carvajal, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'FULLPROF (Rodriguez-Carvajal, 2001)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Pohang Light Source 8C2 HRPD Beamline'
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.54900
_exptl_crystal_density_diffrn    6.292
_exptl_crystal_F_000             3200
_pd_char_colour                  yellowish-white
_pd_char_particle_morphology     particle
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        131.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        12100
_pd_meas_scan_method             step
_pd_prep_cool_rate               '5 K/min'
_pd_prep_pressure                103
_pd_prep_temperature             1223
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        131.0000
_pd_proc_2theta_range_min        10.0000
_pd_proc_info_data_reduction     None
_pd_proc_info_excluded_regions   None
_pd_proc_ls_background_function  'manual background'
_pd_proc_ls_pref_orient_corr
;
'None'
;
_pd_proc_ls_profile_function     'pseudo Voigt'
_pd_proc_ls_prof_R_factor        15.0
_pd_proc_ls_prof_wR_expected     13.1
_pd_proc_ls_prof_wR_factor       22.0
_pd_proc_wavelength              1.5490
_pd_spec_mounting                ' 'packed powder pellet''
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_number_parameters     20
_refine_ls_number_reflns         151
_refine_ls_number_restraints     0
_refine_ls_shift/su_max_lt       .001
_cod_data_source_file            wm2261.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1977.262(19)
_cod_database_code               2224050