Ca~0.8~Y~2.4~Sn~0.8~O~6~, a quaternary oxide with mixed occupations of Ca/Y and Y/Sn
Yusuke Kaminaga; Hisanori Yamane; Takahiro Yamada; Acta Crystallographica Section C 62 (2006) i57–i58; doi:10.1107/S0108270106017586

data_2015415
_publ_section_title
;
 Ca~0.8~Y~2.4~Sn~0.8~O~6~, a quaternary oxide with mixed occupations of
 Ca/Y and Y/Sn
;
_journal_coeditor_code           FA3014
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i57
_journal_page_last               i58
_journal_paper_doi               10.1107/S0108270106017586
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ca0.8 O6 Sn0.8 Y2.4'
_chemical_formula_moiety         'Ca0.8 O6 Sn0.8 Y2.4'
_chemical_formula_structural     '(Ca0.2667Y.7333)6(Y0.4Sn0.6) Sn O12'
_chemical_formula_sum            'Ca0.8 O6 Sn0.8 Y2.4'
_chemical_formula_weight         436.40
_chemical_name_common            'calcium yttrium tin oxide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.509(5)
_cell_length_b                   9.509(5)
_cell_length_c                   10.989(8)
_cell_measurement_reflns_used    2701
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     860.5(9)
_computing_cell_refinement
;
PROCESS-AUTO
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku/MSC & Rigaku Corporation, 2005)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2005)
;
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2843
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    28.194
_exptl_absorpt_correction_T_max  0.1234
_exptl_absorpt_correction_T_min  0.1014
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granule
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.599
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+1.9055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                430
_reflns_number_total             445
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2015415
_cod_database_fobs_code          2015415