#------------------------------------------------------------------------------
#$Date: 2023-03-05 05:27:28 +0200 (Sun, 05 Mar 2023) $
#$Revision: 281626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568586.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_1568586
loop_
_publ_author_name
'Min, Chang'
'Wu, You'
'Li, Yanbin'
'Zhou, Chunming'
'Cheong, Sang-Wook'
'Lu, Xiaosong'
'Zhou, Tianyuan'
'Zhang, Le'
_publ_section_title
;
 Structural and Improper Ferroelectric Properties of TbInO3 Single Crystal
 Grown by Laser Floating Zone
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              287
_journal_paper_doi               10.3390/cryst13020287
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'In O3 Tb'
_chemical_formula_weight         321.74
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.30880(10)
_cell_length_b                   6.30880(10)
_cell_length_c                   12.3067(4)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.31
_cell_volume                     424.195(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4129
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    32.713
_exptl_absorpt_correction_T_max  0.4403
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.226
_refine_diff_density_min         -2.867
_refine_diff_density_rms         0.974
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(2)
_refine_ls_extinction_coef       0.0078(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         369
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0415
_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)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                302
_reflns_number_total             369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            TbInO3.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      P6(3)cm
_cod_database_code               1568586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'y, x, z'
'x-y, -y, z'
'-x, -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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.3333 0.6667 0.0321 0.0106(4) Uani 1 3 d SU . .
Tb2 Tb 0.0000 0.0000 -0.00004(16) 0.0096(4) Uani 1 6 d SU . .
In1 In 0.3340(3) 0.0000 0.26873(14) 0.0080(3) Uani 1 2 d SU . .
O1 O 0.317(2) 0.0000 0.1001(15) 0.013(2) Uani 1 2 d SU . .
O2 O 0.3654(18) 0.0000 0.4367(10) 0.011(2) Uani 1 2 d SU . .
O3 O 0.6667 0.3333 0.246(2) 0.013(2) Uani 1 3 d SU . .
O4 O 0.0000 0.0000 0.300(3) 0.013(2) Uani 1 6 d SU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
_geom_angle_publ_flag
O1 Tb1 O1 107.7(5) 1_565 2 ?
O1 Tb1 O1 107.7(5) 1_565 3_665 ?
O1 Tb1 O1 107.7(5) 2 3_665 ?
O1 Tb1 O2 79.1(5) 1_565 5_564 ?
O1 Tb1 O2 75.4(4) 2 5_564 ?
O1 Tb1 O2 170.6(6) 3_665 5_564 ?
O1 Tb1 O2 75.4(4) 1_565 4_664 ?
O1 Tb1 O2 170.6(6) 2 4_664 ?
O1 Tb1 O2 79.1(5) 3_665 4_664 ?
O2 Tb1 O2 96.8(3) 5_564 4_664 ?
O1 Tb1 O2 170.6(6) 1_565 6_554 ?
O1 Tb1 O2 79.1(5) 2 6_554 ?
O1 Tb1 O2 75.4(4) 3_665 6_554 ?
O2 Tb1 O2 96.8(4) 5_564 6_554 ?
O2 Tb1 O2 96.8(4) 4_664 6_554 ?
O1 Tb1 O3 68.8(4) 1_565 10 ?
O1 Tb1 O3 68.8(4) 2 10 ?
O1 Tb1 O3 68.8(4) 3_665 10 ?
O2 Tb1 O3 120.3(3) 5_564 10 ?
O2 Tb1 O3 120.3(3) 4_664 10 ?
O2 Tb1 O3 120.3(3) 6_554 10 ?
O1 Tb1 In1 33.1(4) 1_565 1_565 ?
O1 Tb1 In1 90.0(4) 2 1_565 ?
O1 Tb1 In1 87.6(4) 3_665 1_565 ?
O2 Tb1 In1 101.3(3) 5_564 1_565 ?
O2 Tb1 In1 96.8(2) 4_664 1_565 ?
O2 Tb1 In1 155.8(3) 6_554 1_565 ?
O3 Tb1 In1 35.81(2) 10 1_565 ?
O1 Tb1 In1 87.6(4) 1_565 2 ?
O1 Tb1 In1 33.1(4) 2 2 ?
O1 Tb1 In1 90.0(4) 3_665 2 ?
O2 Tb1 In1 96.8(2) 5_564 2 ?
O2 Tb1 In1 155.8(3) 4_664 2 ?
O2 Tb1 In1 101.3(3) 6_554 2 ?
O3 Tb1 In1 35.81(2) 10 2 ?
In1 Tb1 In1 60.89(4) 1_565 2 ?
O1 Tb1 In1 90.0(4) 1_565 3_665 ?
O1 Tb1 In1 87.6(4) 2 3_665 ?
O1 Tb1 In1 33.1(4) 3_665 3_665 ?
O2 Tb1 In1 155.8(3) 5_564 3_665 ?
O2 Tb1 In1 101.3(3) 4_664 3_665 ?
O2 Tb1 In1 96.8(2) 6_554 3_665 ?
O3 Tb1 In1 35.81(2) 10 3_665 ?
In1 Tb1 In1 60.89(4) 1_565 3_665 ?
In1 Tb1 In1 60.89(4) 2 3_665 ?
O1 Tb1 Tb1 87.8(3) 1_565 10_455 ?
O1 Tb1 Tb1 38.1(3) 2 10_455 ?
O1 Tb1 Tb1 145.7(4) 3_665 10_455 ?
O2 Tb1 Tb1 38.5(2) 5_564 10_455 ?
O2 Tb1 Tb1 135.0(3) 4_664 10_455 ?
O2 Tb1 Tb1 94.3(3) 6_554 10_455 ?
O3 Tb1 Tb1 90.000(1) 10 10_455 ?
In1 Tb1 Tb1 90.06(3) 1_565 10_455 ?
In1 Tb1 Tb1 59.524(15) 2 10_455 ?
In1 Tb1 Tb1 120.41(3) 3_665 10_455 ?
O1 Tb1 Tb1 38.1(3) 1_565 10_565 ?
O1 Tb1 Tb1 145.7(4) 2 10_565 ?
O1 Tb1 Tb1 87.8(3) 3_665 10_565 ?
O2 Tb1 Tb1 94.3(3) 5_564 10_565 ?
O2 Tb1 Tb1 38.5(2) 4_664 10_565 ?
O2 Tb1 Tb1 135.0(3) 6_554 10_565 ?
O3 Tb1 Tb1 90.000(1) 10 10_565 ?
In1 Tb1 Tb1 59.524(15) 1_565 10_565 ?
In1 Tb1 Tb1 120.41(3) 2 10_565 ?
In1 Tb1 Tb1 90.06(3) 3_665 10_565 ?
Tb1 Tb1 Tb1 120.0 10_455 10_565 ?
O1 Tb2 O1 95.0(5) 2 . ?
O1 Tb2 O1 95.0(5) 2 3 ?
O1 Tb2 O1 95.0(5) . 3 ?
O1 Tb2 O2 167.0(5) 2 5_554 ?
O1 Tb2 O2 76.4(3) . 5_554 ?
O1 Tb2 O2 76.4(3) 3 5_554 ?
O1 Tb2 O2 76.4(3) 2 6_554 ?
O1 Tb2 O2 76.4(3) . 6_554 ?
O1 Tb2 O2 167.0(5) 3 6_554 ?
O2 Tb2 O2 110.3(3) 5_554 6_554 ?
O1 Tb2 O2 76.4(3) 2 4_554 ?
O1 Tb2 O2 167.0(5) . 4_554 ?
O1 Tb2 O2 76.4(3) 3 4_554 ?
O2 Tb2 O2 110.3(3) 5_554 4_554 ?
O2 Tb2 O2 110.3(3) 6_554 4_554 ?
O1 Tb2 O4 121.7(4) 2 4_554 ?
O1 Tb2 O4 121.7(4) . 4_554 ?
O1 Tb2 O4 121.7(4) 3 4_554 ?
O2 Tb2 O4 71.3(3) 5_554 4_554 ?
O2 Tb2 O4 71.3(3) 6_554 4_554 ?
O2 Tb2 O4 71.3(3) 4_554 4_554 ?
O1 Tb2 In1 158.2(4) 2 5_554 ?
O1 Tb2 In1 99.7(3) . 5_554 ?
O1 Tb2 In1 99.7(3) 3 5_554 ?
O2 Tb2 In1 34.8(3) 5_554 5_554 ?
O2 Tb2 In1 91.4(3) 6_554 5_554 ?
O2 Tb2 In1 91.4(3) 4_554 5_554 ?
O4 Tb2 In1 36.52(4) 4_554 5_554 ?
O1 Tb2 In1 99.7(3) 2 4_554 ?
O1 Tb2 In1 158.2(4) . 4_554 ?
O1 Tb2 In1 99.7(3) 3 4_554 ?
O2 Tb2 In1 91.4(3) 5_554 4_554 ?
O2 Tb2 In1 91.4(3) 6_554 4_554 ?
O2 Tb2 In1 34.8(3) 4_554 4_554 ?
O4 Tb2 In1 36.52(4) 4_554 4_554 ?
In1 Tb2 In1 62.04(7) 5_554 4_554 ?
O1 Tb2 In1 99.7(3) 2 6_554 ?
O1 Tb2 In1 99.7(3) . 6_554 ?
O1 Tb2 In1 158.2(4) 3 6_554 ?
O2 Tb2 In1 91.4(3) 5_554 6_554 ?
O2 Tb2 In1 34.8(3) 6_554 6_554 ?
O2 Tb2 In1 91.4(3) 4_554 6_554 ?
O4 Tb2 In1 36.52(4) 4_554 6_554 ?
In1 Tb2 In1 62.04(7) 5_554 6_554 ?
In1 Tb2 In1 62.04(7) 4_554 6_554 ?
O1 Tb2 Tb1 37.9(2) 2 10_455 ?
O1 Tb2 Tb1 132.5(3) . 10_455 ?
O1 Tb2 Tb1 86.75(4) 3 10_455 ?
O2 Tb2 Tb1 148.24(10) 5_554 10_455 ?
O2 Tb2 Tb1 91.98(3) 6_554 10_455 ?
O2 Tb2 Tb1 38.63(18) 4_554 10_455 ?
O4 Tb2 Tb1 96.20(3) 4_554 10_455 ?
In1 Tb2 Tb1 126.81(5) 5_554 10_455 ?
In1 Tb2 Tb1 64.81(3) 4_554 10_455 ?
In1 Tb2 Tb1 94.98(2) 6_554 10_455 ?
O1 Tb2 Tb1 132.5(3) 2 1_545 ?
O1 Tb2 Tb1 37.9(2) . 1_545 ?
O1 Tb2 Tb1 86.75(4) 3 1_545 ?
O2 Tb2 Tb1 38.63(18) 5_554 1_545 ?
O2 Tb2 Tb1 91.98(3) 6_554 1_545 ?
O2 Tb2 Tb1 148.24(10) 4_554 1_545 ?
O4 Tb2 Tb1 96.20(3) 4_554 1_545 ?
In1 Tb2 Tb1 64.81(3) 5_554 1_545 ?
In1 Tb2 Tb1 126.81(5) 4_554 1_545 ?
In1 Tb2 Tb1 94.98(2) 6_554 1_545 ?
Tb1 Tb2 Tb1 167.60(6) 10_455 1_545 ?
O2 In1 O1 177.5(6) . . ?
O2 In1 O3 94.8(7) . 10_545 ?
O1 In1 O3 83.9(7) . 10_545 ?
O2 In1 O3 94.8(7) . . ?
O1 In1 O3 83.9(7) . . ?
O3 In1 O3 118.5(3) 10_545 . ?
O2 In1 O4 85.0(10) . . ?
O1 In1 O4 97.5(10) . . ?
O3 In1 O4 120.66(9) 10_545 . ?
O3 In1 O4 120.66(9) . . ?
O2 In1 Tb2 42.0(3) . 4 ?
O1 In1 Tb2 140.5(4) . 4 ?
O3 In1 Tb2 113.6(6) 10_545 4 ?
O3 In1 Tb2 113.6(6) . 4 ?
O4 In1 Tb2 43.0(10) . 4 ?
O2 In1 Tb1 141.2(2) . 1_545 ?
O1 In1 Tb1 37.4(2) . 1_545 ?
O3 In1 Tb1 46.6(7) 10_545 1_545 ?
O3 In1 Tb1 100.7(6) . 1_545 ?
O4 In1 Tb1 115.7(8) . 1_545 ?
Tb2 In1 Tb1 145.62(4) 4 1_545 ?
O2 In1 Tb1 141.2(2) . 10 ?
O1 In1 Tb1 37.4(2) . 10 ?
O3 In1 Tb1 100.7(6) 10_545 10 ?
O3 In1 Tb1 46.6(7) . 10 ?
O4 In1 Tb1 115.7(8) . 10 ?
Tb2 In1 Tb1 145.62(4) 4 10 ?
Tb1 In1 Tb1 60.95(3) 1_545 10 ?
In1 O1 Tb1 109.6(5) . 1_545 ?
In1 O1 Tb1 109.6(5) . 10 ?
Tb1 O1 Tb1 103.8(6) 1_545 10 ?
In1 O1 Tb2 124.7(7) . . ?
Tb1 O1 Tb2 103.6(5) 1_545 . ?
Tb1 O1 Tb2 103.6(5) 10 . ?
In1 O2 Tb1 122.5(3) . 7_655 ?
In1 O2 Tb1 122.5(3) . 4_665 ?
Tb1 O2 Tb1 103.0(5) 7_655 4_665 ?
In1 O2 Tb2 103.2(5) . 4 ?
Tb1 O2 Tb2 100.6(3) 7_655 4 ?
Tb1 O2 Tb2 100.6(3) 4_665 4 ?
In1 O3 In1 118.3(3) 2_655 . ?
In1 O3 In1 118.3(3) 2_655 3_665 ?
In1 O3 In1 118.3(3) . 3_665 ?
In1 O3 Tb1 97.6(7) 2_655 10 ?
In1 O3 Tb1 97.6(7) . 10 ?
In1 O3 Tb1 97.6(7) 3_665 10 ?
In1 O4 In1 116.8(6) 3 . ?
In1 O4 In1 116.8(6) 3 2 ?
In1 O4 In1 116.8(6) . 2 ?
In1 O4 Tb2 100.5(10) 3 4 ?
In1 O4 Tb2 100.5(10) . 4 ?
In1 O4 Tb2 100.5(10) 2 4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.314(9) 1_565 ?
Tb1 O1 2.314(9) 2 ?
Tb1 O1 2.314(9) 3_665 ?
Tb1 O2 2.327(8) 5_564 ?
Tb1 O2 2.327(8) 4_664 ?
Tb1 O2 2.327(8) 6_554 ?
Tb1 O3 2.63(3) 10 ?
Tb1 In1 3.5908(16) 1_565 ?
Tb1 In1 3.5908(16) 2 ?
Tb1 In1 3.5908(16) 3_665 ?
Tb1 Tb1 3.6424 10_455 ?
Tb1 Tb1 3.6424 10_565 ?
Tb2 O1 2.348(16) 2 ?
Tb2 O1 2.348(16) . ?
Tb2 O1 2.348(16) 3 ?
Tb2 O2 2.433(11) 5_554 ?
Tb2 O2 2.433(11) 6_554 ?
Tb2 O2 2.433(11) 4_554 ?
Tb2 O4 2.46(4) 4_554 ?
Tb2 In1 3.541(3) 5_554 ?
Tb2 In1 3.541(3) 4_554 ?
Tb2 In1 3.541(3) 6_554 ?
Tb2 Tb1 3.6638(2) 10_455 ?
Tb2 Tb1 3.6638(2) 1_545 ?
In1 O2 2.077(13) . ?
In1 O1 2.078(19) . ?
In1 O3 2.119(4) 10_545 ?
In1 O3 2.119(4) . ?
In1 O4 2.143(7) . ?
In1 Tb2 3.541(3) 4 ?
In1 Tb1 3.5908(16) 1_545 ?
In1 Tb1 3.5908(16) 10 ?
O1 Tb1 2.314(9) 1_545 ?
O1 Tb1 2.314(9) 10 ?
O2 Tb1 2.327(8) 7_655 ?
O2 Tb1 2.327(8) 4_665 ?
O2 Tb2 2.433(11) 4 ?
O3 In1 2.119(4) 2_655 ?
O3 In1 2.119(4) 3_665 ?
O3 Tb1 2.63(3) 10 ?
O4 In1 2.143(7) 3 ?
O4 In1 2.143(7) 2 ?
O4 Tb2 2.46(4) 4 ?
