Sr2GaScO5, Sr10Ga6Sc4O25, and SrGa0.75Sc0.25O2.5: a Play in the Octahedra to Tetrahedra Ratio in Oxygen-Deficient Perovskites
Sergey V. Chernov; Yuri A. Dobrovolsky; Sergey Ya. Istomin; Evgeny V. Antipov; Jekabs Grins; Gunnar Svensson; Nadezhda V. Tarakina; Artem M. Abakumov; Gustaaf Van Tendeloo; Sten G. Eriksson; Seikh M. H. Rahman; Inorganic Chemistry 51 (2012) 1094–1103; doi:10.1021/ic202236h

data_4328032
_publ_contact_author_address
;
Department of Chemistry, Moscow State University, Leninskie Gory, 119991
Moscow,Russia
;
_publ_contact_author_email       istomin@icr.chem.msu.ru
_publ_contact_author_fax         +74959394788
_publ_contact_author_name        'Sergey Ya. Istomin'
_publ_contact_author_phone       +74959395244
_publ_section_title
;
 Sr2GaScO5, Sr10Ga6Sc4O25, and SrGa0.75Sc0.25O2.5: a Play in the Octahedra
 to Tetrahedra Ratio in Oxygen-Deficient Perovskites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1094
_journal_page_last               1103
_journal_paper_doi               10.1021/ic202236h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ga6 O25 Sc4 Sr10'
_chemical_formula_weight         1874.32
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2011-10-18T16:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-10-18T16:39  Initial CIF as created by GSAS2CIF

2011-10-18 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   17.52963(4)
_cell_length_b                   17.52963
_cell_length_c                   32.85747(9)
_cell_measurement_temperature    298
_cell_volume                     10096.70(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_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 2
 Surface roughness abs. correction (Pitschke, et al.)
Terms =      0.0000         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    4.932
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        124.98599
_pd_meas_2theta_range_min        5.022
_pd_meas_number_of_points        27614
_pd_phase_name                   'tet phase'
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        124.9314
_pd_proc_2theta_range_min        4.96741
_pd_proc_info_datetime           2011-10-18T16:39:38
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 25 terms.
 Shifted Chebyshev function of 1st kind
      1:    1825.98     2:   -2276.87     3:    1914.24     4:   -1264.06    
      5:    827.823     6:   -519.527     7:    286.187     8:   -143.666    
      9:    45.7749    10:   -16.5947    11:   -29.4010    12:    23.7671    
     13:   -15.3819    14:   -7.96525    15:   -13.0799    16:    2.63558    
     17:   -19.2945    18:    4.91439    19:    2.56541    20:   -2.53752    
     21:    6.78285    22:   -8.93004    23:   -6.93670    24:    17.0400    
     25:   -14.9272    
;
_pd_proc_ls_prof_R_factor        0.0294
_pd_proc_ls_prof_wR_expected     0.0199
_pd_proc_ls_prof_wR_factor       0.0427
_pd_proc_number_of_points        27614
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02875
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.749
_reflns_d_resolution_low         15.466
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_total             17058
_cod_data_source_file            ic202236h_si_002_2.cif
_cod_data_source_block           BOTH_INI_overall
_cod_original_cell_volume        10096.71(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4328032