Synthesis, Crystal Structure, and Magnetic Properties of Li3Mg2OsO6, a Geometrically Frustrated Osmium(V) Oxide with an Ordered Rock Salt Structure: Comparison with Isostructural Li3Mg2RuO6
Phuong-Hieu T. Nguyen; Farshid Ramezanipour; John E. Greedan; Lachlan M. D. Cranswick; Shahab Derakhshan; Inorganic Chemistry 51 (2012) 11493–11499; doi:10.1021/ic3013377

data_4330834
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of Li3Mg2OsO6, a
 Geometrically Frustrated Osmium(V) Oxide with an Ordered Rock Salt
 Structure: Comparison with Isostructural Li3Mg2RuO6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11493
_journal_page_last               11499
_journal_paper_doi               10.1021/ic3013377
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Li2.71 Mg2.29 O6 Os'
_chemical_formula_weight         360.64
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_author_name               Li3Mg2OsO6
_audit_creation_date             2012-04-16T11:50
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-04-16T11:50  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            8
_cell_length_a                   5.88982(5)
_cell_length_b                   8.46873(6)
_cell_length_c                   17.68254(15)
_cell_volume                     881.993(12)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.558
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540592
_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
2012-04-16T11:50|FINALLI3MG2OSO6|Li3Mg2OsO6|PanAlytical
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.00836
_pd_meas_2theta_range_max        99.9918
_pd_meas_2theta_range_min        18.00418
_pd_meas_number_of_points        9814
_pd_phase_name                   Li3Mg2OsO6
_pd_proc_2theta_range_inc        0.00836
_pd_proc_2theta_range_max        99.9918
_pd_proc_2theta_range_min        18.00418
_pd_proc_info_datetime           2012-04-16T11:50:07
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    128.174     2:   -160.670     3:    113.602     4:   -57.1839    
      5:    28.0047     6:   -11.3342     7:    4.19066     8:   -2.65767    
      9:    2.26728    10:  -0.566267    
;
_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        0.0777
_pd_proc_ls_prof_wR_expected     0.0735
_pd_proc_ls_prof_wR_factor       0.1092
_pd_proc_number_of_points        9814
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04363
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.011
_reflns_d_resolution_low         4.664
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_total             115
_cod_data_source_file            ic3013377_si_001.cif
_cod_data_source_block           FINALLI3MG2OSO6_publ
_cod_original_cell_volume        881.993(8)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4330834
_cod_database_fobs_code          4330834
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000