Synchrotron X-ray study of orthorhombic Rb~3~Ta~5~O~14~ with a modified pyrochlore structure
du Boulay, Douglas; Yamashita, Reiko; Ishizawa, Nobuo; Acta Crystallographica Section C 58 (2002) i40–i44; doi:10.1107/S010827010101890X

data_2012607
_publ_section_title
;
 Synchrotron X-ray study of orthorhombic Rb~3~Ta~5~O~14~ with a
 modified pyrochlore structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i40
_journal_page_last               i44
_journal_paper_doi               10.1107/S010827010101890X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'O14 Rb3 Ta5'
_chemical_formula_weight         1385.13
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            8
_cell_length_a                   7.3677(3)
_cell_length_b                   14.7904(19)
_cell_length_c                   25.379(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    298
_cell_measurement_theta_max      43.80
_cell_measurement_theta_min      21.61
_cell_volume                     2765.6(5)
_computing_cell_refinement
'Xtal LATCON (Hall, du Boulay & Olthof-Hazekamp, 2000)'
_computing_data_collection       'Diff14A (Vaalsta & Hester, 1997'
_computing_data_reduction        'Xtal DIFDAT SORTRF ABSORB ADDREF'
_computing_molecular_graphics
'ATOMS (Dowty, 1995) and Xtal ORTEP (Hall, du Boulay & Olthof-Hazekamp, 2000)'
_computing_publication_material
'Xtal BONDLA CIFIO (Hall, du Boulay & Olthof-Hazekamp, 2000)'
_computing_structure_refinement
'Xtal CRYLSQ (Hall, du Boulay & Olthof-Hazekamp, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  Tsukuba-BL14A
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .8499
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35705
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_max         50.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 194
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    62.9
_exptl_absorpt_correction_T_max  .2195
_exptl_absorpt_correction_T_min  .0926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Xtal ABSORB'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.653
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          .066
_exptl_crystal_size_mid          .037
_exptl_crystal_size_min          .036
_refine_diff_density_max         7.299
_refine_diff_density_min         -8.465
_refine_ls_extinction_coef       323E1(8)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   3.244
_refine_ls_goodness_of_fit_ref   3.275
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     219
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .047
_reflns_number_gt                8498
_reflns_number_total             8727
_reflns_threshold_expression     F>0.00\s(F)
_cod_data_source_file            ta1346.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_sg_symbol_H-M      P_n_m_a
_cod_database_code               2012607
_cod_database_fobs_code          2012607