Synthesis and Structure Resolution of RbLaF4
Anne-Laure Rollet; Mathieu Allix; Emmanuel Veron; Michael Deschamps; Valérie Montouillout; Matthew R. Suchomel; Emmanuelle Suard; Maud Barre; Manuel Ocaña; Aymeric Sadoc; Florent Boucher; Catherine Bessada; Dominique Massiot; Franck Fayon; Inorganic Chemistry 51 (2012) 2272–2282; doi:10.1021/ic202301e

data_4328355
_publ_section_title
;
 Synthesis and Structure Resolution of RbLaF4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2272
_journal_page_last               2282
_journal_paper_doi               10.1021/ic202301e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'F4 La Rb'
_chemical_formula_weight         300.37
_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'
_audit_author_name               'M. Allix'
_audit_creation_date             2010-10-08T15:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-10-08T15:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.462812(15)
_cell_length_b                   3.864979(8)
_cell_length_c                   16.17629(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_volume                     404.0616(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2010-10-08T15:45|LaRbF4_FINAL_COMBINED_phase1|M._Allix||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        67691
_pd_phase_name                   LaRbF4
_pd_proc_info_datetime           2010-10-08T15:45:53
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    243.357     2:    9.56931     3:   0.895665     4:   -68.9985    
      5:    67.8960     6:   -47.4010     7:    34.3961     8:   -29.1978    
      9:    26.9301    10:   -22.8859    11:    18.1007    12:   -11.6324    
     13:    9.65717    14:   -6.90509    15:    5.98191    16:    1.76996    
     17:   -3.41673    18:   0.822856    
;
_pd_proc_ls_prof_R_factor        0.0669
_pd_proc_ls_prof_wR_expected     0.0328
_pd_proc_ls_prof_wR_factor       0.0557
_pd_proc_number_of_points        67691
_refine_ls_goodness_of_fit_all   0.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02808
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.488
_reflns_d_resolution_low         8.088
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -16
_reflns_number_total             3793
_cod_data_source_file            ic202301e_si_001.cif
_cod_data_source_block           LaRbF4_FINAL_COMBINED_publ
_cod_original_cell_volume        404.0620(16)
_cod_database_code               4328355
_cod_database_fobs_code          4328355
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000