#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330896.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330896
loop_
_publ_author_name
'Wenlong Yin'
'Wendong Wang'
'Lei Bai'
'Kai Feng'
'Youguo Shi'
'Wenyu Hao'
'Jiyong Yao'
'Yicheng Wu'
_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 Ga Gd Te5'
_chemical_formula_weight         1139.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-01 # Formatted by publCIF
;
_cell_angle_alpha                103.347(6)
_cell_angle_beta                 102.887(8)
_cell_angle_gamma                107.406(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7759(7)
_cell_length_b                   9.2361(6)
_cell_length_c                   10.0635(8)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      3.0107
_cell_volume                     636.96(10)
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4521
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    24.491
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.942
_exptl_crystal_description       chip
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.1420
_exptl_crystal_size_mid          0.1060
_exptl_crystal_size_min          0.0620
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.00336(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0379
_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/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1804
_reflns_number_total             2164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_03.cif
_cod_data_source_block           Ba2GaGdTe5
_cod_original_cell_volume        636.96(9)
_cod_database_code               4330896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Ba1 Ba 0.64617(11) 0.48594(8) 0.28921(8) 0.0188(2) Uani 1 1 d
Ba2 Ba 0.36211(10) 0.01940(8) 0.70875(8) 0.0184(2) Uani 1 1 d
Ga Ga 0.19218(18) 0.12683(15) 0.31281(14) 0.0170(4) Uani 1 1 d
Gd Gd 0.00164(8) 0.26673(7) 0.00157(6) 0.0163(2) Uani 1 1 d
Te1 Te 0.51630(10) 0.25898(8) 0.50910(8) 0.0161(2) Uani 1 1 d
Te2 Te 0.01347(11) 0.32607(9) 0.32104(9) 0.0182(2) Uani 1 1 d
Te3 Te 0.01399(11) 0.84032(9) 0.31846(9) 0.0180(2) Uani 1 1 d
Te4 Te 0.30530(11) 0.59247(9) 0.05780(9) 0.0158(2) Uani 1 1 d
Te5 Te 0.29482(11) 0.09086(9) 0.06971(9) 0.0153(2) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te1 Ba1 Te1 82.35(3) 2_666 .
Te1 Ba1 Te4 135.61(3) 2_666 2_665
Te1 Ba1 Te4 136.06(3) . 2_665
Te1 Ba1 Te3 85.27(2) 2_666 1_655
Te1 Ba1 Te3 137.99(3) . 1_655
Te4 Ba1 Te3 76.95(3) 2_665 1_655
Te1 Ba1 Te2 141.57(3) 2_666 1_655
Te1 Ba1 Te2 81.54(3) . 1_655
Te4 Ba1 Te2 76.82(2) 2_665 1_655
Te3 Ba1 Te2 83.82(3) 1_655 1_655
Te1 Ba1 Te4 68.97(2) 2_666 .
Te1 Ba1 Te4 122.05(3) . .
Te4 Ba1 Te4 70.60(3) 2_665 .
Te3 Ba1 Te4 89.73(3) 1_655 .
Te2 Ba1 Te4 147.41(3) 1_655 .
Te1 Ba1 Te5 116.13(3) 2_666 .
Te1 Ba1 Te5 70.00(2) . .
Te4 Ba1 Te5 72.38(2) 2_665 .
Te3 Ba1 Te5 149.30(3) 1_655 .
Te2 Ba1 Te5 90.41(3) 1_655 .
Te4 Ba1 Te5 79.05(2) . .
Te1 Ba1 Te2 70.49(2) 2_666 2_666
Te1 Ba1 Te2 67.56(2) . 2_666
Te4 Ba1 Te2 136.02(3) 2_665 2_666
Te3 Ba1 Te2 70.46(2) 1_655 2_666
Te2 Ba1 Te2 71.13(2) 1_655 2_666
Te4 Ba1 Te2 135.97(3) . 2_666
Te5 Ba1 Te2 135.57(3) . 2_666
Te1 Ba1 Ba2 48.371(19) 2_666 2_666
Te1 Ba1 Ba2 130.61(2) . 2_666
Te4 Ba1 Ba2 91.06(2) 2_665 2_666
Te3 Ba1 Ba2 49.288(19) 1_655 2_666
Te2 Ba1 Ba2 133.10(2) 1_655 2_666
Te4 Ba1 Ba2 50.218(19) . 2_666
Te5 Ba1 Ba2 129.16(2) . 2_666
Te2 Ba1 Ba2 89.49(2) 2_666 2_666
Te1 Ba1 Ba2 130.12(2) 2_666 2_656
Te1 Ba1 Ba2 47.968(18) . 2_656
Te4 Ba1 Ba2 90.05(2) 2_665 2_656
Te3 Ba1 Ba2 132.34(2) 1_655 2_656
Te2 Ba1 Ba2 48.518(19) 1_655 2_656
Te4 Ba1 Ba2 129.06(2) . 2_656
Te5 Ba1 Ba2 50.024(19) . 2_656
Te2 Ba1 Ba2 90.65(2) 2_666 2_656
Ba2 Ba1 Ba2 178.25(2) 2_666 2_656
Te1 Ba2 Te1 84.82(3) . 2_656
Te1 Ba2 Te3 85.82(3) . 2_566
Te1 Ba2 Te3 137.30(3) 2_656 2_566
Te1 Ba2 Te2 140.97(3) . 2_556
Te1 Ba2 Te2 82.50(2) 2_656 2_556
Te3 Ba2 Te2 79.09(3) 2_566 2_556
Te1 Ba2 Te4 69.67(2) . 2_666
Te1 Ba2 Te4 123.91(3) 2_656 2_666
Te3 Ba2 Te4 90.97(3) 2_566 2_666
Te2 Ba2 Te4 145.40(3) 2_556 2_666
Te1 Ba2 Te5 118.38(3) . 2_656
Te1 Ba2 Te5 70.37(2) 2_656 2_656
Te3 Ba2 Te5 147.60(3) 2_566 2_656
Te2 Ba2 Te5 91.58(3) 2_556 2_656
Te4 Ba2 Te5 79.22(2) 2_666 2_656
Te1 Ba2 Te5 135.18(3) . 1_556
Te1 Ba2 Te5 135.80(3) 2_656 1_556
Te3 Ba2 Te5 74.66(2) 2_566 1_556
Te2 Ba2 Te5 74.67(2) 2_556 1_556
Te4 Ba2 Te5 70.74(2) 2_666 1_556
Te5 Ba2 Te5 72.94(3) 2_656 1_556
Te1 Ba2 Te3 70.61(2) . 1_545
Te1 Ba2 Te3 68.13(2) 2_656 1_545
Te3 Ba2 Te3 69.45(3) 2_566 1_545
Te2 Ba2 Te3 70.40(2) 2_556 1_545
Te4 Ba2 Te3 136.65(3) 2_666 1_545
Te5 Ba2 Te3 136.37(3) 2_656 1_545
Te5 Ba2 Te3 133.51(3) 1_556 1_545
Te1 Ba2 Ba1 48.562(18) . 2_666
Te1 Ba2 Ba1 133.18(3) 2_656 2_666
Te3 Ba2 Ba1 49.775(19) 2_566 2_666
Te2 Ba2 Ba1 128.87(2) 2_556 2_666
Te4 Ba2 Ba1 51.20(2) 2_666 2_666
Te5 Ba2 Ba1 130.40(2) 2_656 2_666
Te5 Ba2 Ba1 89.76(2) 1_556 2_666
Te3 Ba2 Ba1 89.00(2) 1_545 2_666
Te1 Ba2 Ba1 132.94(2) . 2_656
Te1 Ba2 Ba1 48.224(19) 2_656 2_656
Te3 Ba2 Ba1 128.59(2) 2_566 2_656
Te2 Ba2 Ba1 49.507(19) 2_556 2_656
Te4 Ba2 Ba1 129.49(2) 2_666 2_656
Te5 Ba2 Ba1 50.382(19) 2_656 2_656
Te5 Ba2 Ba1 89.09(2) 1_556 2_656
Te3 Ba2 Ba1 90.84(2) 1_545 2_656
Ba1 Ba2 Ba1 178.25(2) 2_666 2_656
Te1 Ga Te2 109.79(5) . .
Te1 Ga Te3 110.43(6) . 1_545
Te2 Ga Te3 117.98(6) . 1_545
Te1 Ga Te5 101.62(5) . .
Te2 Ga Te5 108.27(5) . .
Te3 Ga Te5 107.43(5) 1_545 .
Te4 Gd Te4 89.82(3) . 2_565
Te4 Gd Te3 91.20(3) . 2_565
Te4 Gd Te3 93.81(3) 2_565 2_565
Te4 Gd Te2 94.80(3) . .
Te4 Gd Te2 91.44(3) 2_565 .
Te3 Gd Te2 172.04(3) 2_565 .
Te4 Gd Te5 95.46(3) . .
Te4 Gd Te5 174.37(3) 2_565 .
Te3 Gd Te5 88.05(3) 2_565 .
Te2 Gd Te5 86.19(3) . .
Te4 Gd Te5 174.88(3) . 2
Te4 Gd Te5 94.41(3) 2_565 2
Te3 Gd Te5 85.64(3) 2_565 2
Te2 Gd Te5 87.99(3) . 2
Te5 Gd Te5 80.42(3) . 2
Ga Te1 Ba2 91.26(4) . .
Ga Te1 Ba1 91.01(4) . 2_666
Ba2 Te1 Ba1 83.07(2) . 2_666
Ga Te1 Ba2 84.29(4) . 2_656
Ba2 Te1 Ba2 95.18(3) . 2_656
Ba1 Te1 Ba2 174.95(3) 2_666 2_656
Ga Te1 Ba1 85.19(4) . .
Ba2 Te1 Ba1 176.39(3) . .
Ba1 Te1 Ba1 97.65(3) 2_666 .
Ba2 Te1 Ba1 83.81(2) 2_656 .
Ga Te2 Gd 83.34(4) . .
Ga Te2 Ba2 81.20(4) . 2_556
Gd Te2 Ba2 101.02(3) . 2_556
Ga Te2 Ba1 162.41(4) . 1_455
Gd Te2 Ba1 94.87(3) . 1_455
Ba2 Te2 Ba1 81.97(2) 2_556 1_455
Ga Te2 Ba1 81.88(4) . 2_666
Gd Te2 Ba1 142.85(3) . 2_666
Ba2 Te2 Ba1 110.07(3) 2_556 2_666
Ba1 Te2 Ba1 108.87(2) 1_455 2_666
Ga Te3 Gd 83.97(4) 1_565 2_565
Ga Te3 Ba2 81.24(4) 1_565 2_566
Gd Te3 Ba2 100.91(3) 2_565 2_566
Ga Te3 Ba1 161.66(4) 1_565 1_455
Gd Te3 Ba1 95.19(3) 2_565 1_455
Ba2 Te3 Ba1 80.94(2) 2_566 1_455
Ga Te3 Ba2 81.39(4) 1_565 1_565
Gd Te3 Ba2 142.58(3) 2_565 1_565
Ba2 Te3 Ba2 110.55(2) 2_566 1_565
Ba1 Te3 Ba2 109.02(3) 1_455 1_565
Gd Te4 Gd 90.18(3) . 2_565
Gd Te4 Ba1 96.51(3) . 2_665
Gd Te4 Ba1 96.82(3) 2_565 2_665
Gd Te4 Ba2 152.16(3) . 2_666
Gd Te4 Ba2 89.88(3) 2_565 2_666
Ba1 Te4 Ba2 111.13(3) 2_665 2_666
Gd Te4 Ba1 89.36(3) . .
Gd Te4 Ba1 153.65(3) 2_565 .
Ba1 Te4 Ba1 109.40(3) 2_665 .
Ba2 Te4 Ba1 78.58(2) 2_666 .
Ga Te5 Gd 79.77(4) . .
Ga Te5 Gd 80.26(3) . 2
Gd Te5 Gd 99.58(3) . 2
Ga Te5 Ba2 79.33(4) . 2_656
Gd Te5 Ba2 156.75(3) . 2_656
Gd Te5 Ba2 86.79(3) 2 2_656
Ga Te5 Ba1 80.07(3) . .
Gd Te5 Ba1 86.89(2) . .
Gd Te5 Ba1 157.83(3) 2 .
Ba2 Te5 Ba1 79.60(2) 2_656 .
Ga Te5 Ba2 171.88(4) . 1_554
Gd Te5 Ba2 94.73(3) . 1_554
Gd Te5 Ba2 94.90(3) 2 1_554
Ba2 Te5 Ba2 107.06(2) 2_656 1_554
Ba1 Te5 Ba2 105.75(3) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Te1 3.4616(10) 2_666
Ba1 Te1 3.4905(11) .
Ba1 Te4 3.5280(12) 2_665
Ba1 Te3 3.5439(11) 1_655
Ba1 Te2 3.5737(11) 1_655
Ba1 Te4 3.6443(12) .
Ba1 Te5 3.6443(11) .
Ba1 Te2 3.8574(13) 2_666
Ba1 Ba2 4.5837(10) 2_666
Ba1 Ba2 4.6532(10) 2_656
Ba2 Te1 3.4514(11) .
Ba2 Te1 3.4766(10) 2_656
Ba2 Te3 3.5183(11) 2_566
Ba2 Te2 3.5205(11) 2_556
Ba2 Te4 3.5936(11) 2_666
Ba2 Te5 3.6254(12) 2_656
Ba2 Te5 3.7220(12) 1_556
Ba2 Te3 3.8819(13) 1_545
Ba2 Ba1 4.5836(10) 2_666
Ba2 Ba1 4.6532(10) 2_656
Ga Te1 2.5630(15) .
Ga Te2 2.6142(16) .
Ga Te3 2.6148(15) 1_545
Ga Te5 2.7180(16) .
Gd Te4 3.0521(10) .
Gd Te4 3.0533(10) 2_565
Gd Te3 3.1063(10) 2_565
Gd Te2 3.1097(10) .
Gd Te5 3.2151(10) .
Gd Te5 3.2172(10) 2
Te1 Ba1 3.4615(10) 2_666
Te1 Ba2 3.4766(10) 2_656
Te2 Ba2 3.5205(11) 2_556
Te2 Ba1 3.5737(11) 1_455
Te2 Ba1 3.8574(13) 2_666
Te3 Ga 2.6148(15) 1_565
Te3 Gd 3.1063(10) 2_565
Te3 Ba2 3.5183(11) 2_566
Te3 Ba1 3.5440(11) 1_455
Te3 Ba2 3.8819(13) 1_565
Te4 Gd 3.0534(10) 2_565
Te4 Ba1 3.5279(12) 2_665
Te4 Ba2 3.5936(11) 2_666
Te5 Gd 3.2173(10) 2
Te5 Ba2 3.6254(12) 2_656
Te5 Ba2 3.7220(12) 1_554
