Syntheses, Structures, Physical Properties, and Electronic Structures of Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm, Gd, Dy, Er, Y)
Wenlong Yin; Wendong Wang; Lei Bai; Kai Feng; Youguo Shi; Wenyu Hao; Jiyong Yao; Yicheng Wu; Inorganic Chemistry 51 (2012) 11736–11744; doi:10.1021/ic301655e

data_4330894
_publ_contact_author_address
;
Center for Crystal Research and Development, 
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 
Beijing 100190, P.R. China
;
_publ_contact_author_email       jyao@mail.ipc.ac.cn
_publ_contact_author_name        'Jiyong Yao'
_publ_section_title
;
 Syntheses, Structures, Physical Properties, and Electronic Structures of
 Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm,
 Gd, Dy, Er, Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11736
_journal_page_last               11744
_journal_paper_doi               10.1021/ic301655e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 In Te5 Y'
_chemical_formula_weight         1116.41
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5137(9)
_cell_length_b                   20.087(4)
_cell_length_c                   14.093(3)
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0210
_cell_measurement_theta_min      2.0277
_cell_volume                     1277.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4554
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    23.488
_exptl_absorpt_correction_T_max  0.090
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.804
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.3700
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.183
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.405
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(17)
_refine_ls_extinction_coef       0.000586(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                1888
_reflns_number_total             2020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_01.cif
_cod_data_source_block           Ba2InYTe5
_cod_original_cell_volume        1277.7(4)
_cod_database_code               4330894