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_4328031
_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            'Ga O5 Sc Sr2'
_chemical_formula_weight         369.91
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2b'
_symmetry_space_group_name_H-M   'I c m m'
_audit_creation_date             2011-10-10T12:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-10-10T12:34  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            4
_cell_length_a                   5.91158(7)
_cell_length_b                   15.15258(18)
_cell_length_c                   5.70458(7)
_cell_measurement_temperature    298
_cell_volume                     510.992(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8-Advance'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_polarisn_ratio 0.678
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    4.808
_pd_block_id
2011-10-10T12:34|ICMM_BRUKER|Sergey_Istomin|Bruker
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.00811
_pd_meas_2theta_range_max        99.99237
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        11092
_pd_meas_scan_method             fixed
_pd_phase_name
'from C:/gsas/MyWork/Sr2ScGaO5/Icmm/SRGASC_ICMM.EXP'
_pd_proc_2theta_range_inc        0.00811
_pd_proc_2theta_range_max        99.95058
_pd_proc_2theta_range_min        9.9582
_pd_proc_info_datetime           2011-10-10T12:34:33
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:    221.592     2:   -255.404     3:    173.172     4:   -100.839    
      5:    59.6869     6:   -27.7713     7:    4.93503     8:    4.97822    
      9:   -8.02203    10:    10.0190    11:   -8.31999    12:    5.21895    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0618
_pd_proc_ls_prof_wR_expected     0.0534
_pd_proc_ls_prof_wR_factor       0.0796
_pd_proc_number_of_points        11092
_pd_spec_mounting                'packed powder'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04056
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.012
_reflns_d_resolution_low         5.507
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             155
_cod_data_source_file            ic202236h_si_002_1.cif
_cod_data_source_block           ICMM_BRUKER_publ
_cod_depositor_comments          'Adding Fobs data.'
_cod_original_formula_sum        'Ga1.00 O5.00 Sc Sr2'
_cod_database_code               4328031
_cod_database_fobs_code          4328031