#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317358.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_4317358
loop_
_publ_author_name
'Fang Kong'
'Xiang Xu'
'Jiang-Gao Mao'
_publ_section_title
;
 A Series of New Ternary and Quaternary Compounds in the LiI-GaIII-TeIV-O
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11573
_journal_page_last               11580
_journal_paper_doi               10.1021/ic101843g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ga8.67 Li6 O44 Te14'
_chemical_formula_weight         3136.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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            3
_cell_length_a                   11.3343(4)
_cell_length_b                   11.3343(4)
_cell_length_c                   26.7992(15)
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2088
_cell_volume                     2981.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Saturn 70'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7216
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    15.987
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3697
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4100
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+12.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                1443
_reflns_number_total             1520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101843g_si_002_4.cif
_cod_data_source_block           Li9Ga13Te21O66
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4317358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Li1 Li -0.2071(12) 0.5647(12) 0.0685(4) 0.013(2) Uani 1 1 d . . .
Ga1 Ga 0.5000 0.5000 0.0000 0.0039(2) Uani 1 2 d S . .
Ga2 Ga -0.05582(8) 0.13462(8) 0.14552(3) 0.00742(17) Uani 0.94 1 d P . .
Te1 Te 0.6667 0.3333 -0.02686(2) 0.00468(16) Uani 1 3 d S . .
Te2 Te 0.17516(4) 0.26596(4) 0.054494(14) 0.00574(12) Uani 1 1 d . . .
Te3 Te -0.00072(4) 0.45546(4) 0.119508(14) 0.00506(12) Uani 1 1 d . . .
O1 O 0.5238(5) 0.3364(4) 0.00705(16) 0.0078(9) Uani 1 1 d . . .
O2 O 0.3483(5) 0.4259(5) 0.05252(17) 0.0101(9) Uani 1 1 d . . .
O3 O 0.2295(5) 0.1427(4) 0.07541(17) 0.0101(9) Uani 1 1 d . . .
O4 O 0.1200(5) 0.2951(5) 0.11646(16) 0.0090(9) Uani 1 1 d . . .
O5 O 0.0000 0.0000 0.1391(3) 0.0066(15) Uani 1 3 d S . .
O6 O -0.1059(4) 0.2826(4) 0.14926(16) 0.0075(9) Uani 1 1 d . . .
O7 O -0.0394(4) 0.3776(4) 0.05502(16) 0.0068(9) Uani 1 1 d . . .
O8 O -0.1425(5) 0.4912(5) 0.12192(16) 0.0090(9) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Li Li -0.0003 0.0001 '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
O8 Li1 O1 103.1(6) . 3_565 ?
O8 Li1 O3 103.9(6) . 3_565 ?
O1 Li1 O3 118.1(6) 3_565 3_565 ?
O8 Li1 O7 136.9(6) . 2_565 ?
O1 Li1 O7 104.5(5) 3_565 2_565 ?
O3 Li1 O7 91.5(5) 3_565 2_565 ?
O8 Li1 O6 72.4(4) . 2_565 ?
O1 Li1 O6 164.5(6) 3_565 2_565 ?
O3 Li1 O6 77.4(4) 3_565 2_565 ?
O7 Li1 O6 72.1(4) 2_565 2_565 ?
O8 Li1 Te3 99.6(4) . 2_565 ?
O1 Li1 Te3 131.7(5) 3_565 2_565 ?
O3 Li1 Te3 96.5(4) 3_565 2_565 ?
O7 Li1 Te3 38.0(2) 2_565 2_565 ?
O6 Li1 Te3 38.45(19) 2_565 2_565 ?
O8 Li1 Te2 91.8(4) . 3_565 ?
O1 Li1 Te2 92.0(4) 3_565 3_565 ?
O3 Li1 Te2 33.3(2) 3_565 3_565 ?
O7 Li1 Te2 119.5(5) 2_565 3_565 ?
O6 Li1 Te2 102.9(4) 2_565 3_565 ?
Te3 Li1 Te2 129.4(4) 2_565 3_565 ?
O8 Li1 Ga2 84.9(4) . 2_565 ?
O1 Li1 Ga2 156.5(6) 3_565 2_565 ?
O3 Li1 Ga2 38.6(2) 3_565 2_565 ?
O7 Li1 Ga2 82.8(4) 2_565 2_565 ?
O6 Li1 Ga2 39.0(2) 2_565 2_565 ?
Te3 Li1 Ga2 66.7(2) 2_565 2_565 ?
Te2 Li1 Ga2 65.5(2) 3_565 2_565 ?
O8 Li1 Ga2 34.9(2) . 14_455 ?
O1 Li1 Ga2 136.3(5) 3_565 14_455 ?
O3 Li1 Ga2 91.4(4) 3_565 14_455 ?
O7 Li1 Ga2 106.4(4) 2_565 14_455 ?
O6 Li1 Ga2 37.57(19) 2_565 14_455 ?
Te3 Li1 Ga2 68.7(2) 2_565 14_455 ?
Te2 Li1 Ga2 98.9(3) 3_565 14_455 ?
Ga2 Li1 Ga2 58.5(2) 2_565 14_455 ?
O7 Ga1 O7 180.0(3) 2_665 11 ?
O7 Ga1 O1 88.98(19) 2_665 . ?
O7 Ga1 O1 91.02(19) 11 . ?
O7 Ga1 O1 91.02(19) 2_665 10_665 ?
O7 Ga1 O1 88.98(19) 11 10_665 ?
O1 Ga1 O1 180.0(2) . 10_665 ?
O7 Ga1 O2 85.76(18) 2_665 . ?
O7 Ga1 O2 94.24(18) 11 . ?
O1 Ga1 O2 91.71(18) . . ?
O1 Ga1 O2 88.29(18) 10_665 . ?
O7 Ga1 O2 94.24(18) 2_665 10_665 ?
O7 Ga1 O2 85.76(18) 11 10_665 ?
O1 Ga1 O2 88.29(18) . 10_665 ?
O1 Ga1 O2 91.71(18) 10_665 10_665 ?
O2 Ga1 O2 180.0(3) . 10_665 ?
O5 Ga2 O8 91.1(2) . 15 ?
O5 Ga2 O6 107.41(18) . 13_455 ?
O8 Ga2 O6 84.71(18) 15 13_455 ?
O5 Ga2 O6 176.63(19) . . ?
O8 Ga2 O6 89.83(19) 15 . ?
O6 Ga2 O6 75.90(19) 13_455 . ?
O5 Ga2 O3 90.8(2) . 2 ?
O8 Ga2 O3 176.87(19) 15 2 ?
O6 Ga2 O3 97.12(19) 13_455 2 ?
O6 Ga2 O3 88.17(18) . 2 ?
O5 Ga2 O4 96.30(15) . . ?
O8 Ga2 O4 86.64(18) 15 . ?
O6 Ga2 O4 154.87(18) 13_455 . ?
O6 Ga2 O4 80.52(17) . . ?
O3 Ga2 O4 90.65(17) 2 . ?
O5 Ga2 Li1 128.7(3) . 3_455 ?
O8 Ga2 Li1 140.2(3) 15 3_455 ?
O6 Ga2 Li1 83.2(2) 13_455 3_455 ?
O6 Ga2 Li1 50.4(2) . 3_455 ?
O3 Ga2 Li1 38.0(2) 2 3_455 ?
O4 Ga2 Li1 88.5(2) . 3_455 ?
O5 Ga2 Li1 100.6(3) . 15 ?
O8 Ga2 Li1 34.8(2) 15 15 ?
O6 Ga2 Li1 49.9(2) 13_455 15 ?
O6 Ga2 Li1 81.9(2) . 15 ?
O3 Ga2 Li1 146.9(2) 2 15 ?
O4 Ga2 Li1 118.3(2) . 15 ?
Li1 Ga2 Li1 121.5(2) 3_455 15 ?
O1 Te1 O1 98.41(18) 2_655 3_665 ?
O1 Te1 O1 98.41(18) 2_655 . ?
O1 Te1 O1 98.41(18) 3_665 . ?
O4 Te2 O3 97.50(19) . . ?
O4 Te2 O2 97.7(2) . . ?
O3 Te2 O2 98.8(2) . . ?
O4 Te2 Li1 109.4(2) . 2_665 ?
O3 Te2 Li1 36.6(3) . 2_665 ?
O2 Te2 Li1 63.2(3) . 2_665 ?
O8 Te3 O6 92.6(2) . . ?
O8 Te3 O7 96.3(2) . . ?
O6 Te3 O7 91.31(19) . . ?
O8 Te3 Li1 77.9(3) . 3_455 ?
O6 Te3 Li1 54.8(3) . 3_455 ?
O7 Te3 Li1 42.5(3) . 3_455 ?
Te1 O1 Li1 124.2(4) . 2_665 ?
Te1 O1 Ga1 119.2(2) . . ?
Li1 O1 Ga1 112.7(4) 2_665 . ?
Te2 O2 Ga1 131.9(2) . . ?
Te2 O3 Li1 110.1(4) . 2_665 ?
Te2 O3 Ga2 123.8(2) . 3 ?
Li1 O3 Ga2 103.3(4) 2_665 3 ?
Te2 O4 Ga2 116.2(2) . . ?
Ga2 O5 Ga2 119.22(7) 2 3 ?
Ga2 O5 Ga2 119.22(7) 2 . ?
Ga2 O5 Ga2 119.22(7) 3 . ?
Te3 O6 Ga2 132.8(2) . 13_455 ?
Te3 O6 Ga2 123.1(2) . . ?
Ga2 O6 Ga2 104.10(19) 13_455 . ?
Te3 O6 Li1 86.8(3) . 3_455 ?
Ga2 O6 Li1 92.5(3) 13_455 3_455 ?
Ga2 O6 Li1 90.6(3) . 3_455 ?
Te3 O7 Ga1 116.7(2) . 3_565 ?
Te3 O7 Li1 99.5(4) . 3_455 ?
Ga1 O7 Li1 124.5(4) 3_565 3_455 ?
Te3 O8 Li1 128.0(4) . . ?
Te3 O8 Ga2 118.1(2) . 14_455 ?
Li1 O8 Ga2 110.3(4) . 14_455 ?
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
Li1 O8 1.972(13) . ?
Li1 O1 1.999(12) 3_565 ?
Li1 O3 2.038(13) 3_565 ?
Li1 O7 2.075(12) 2_565 ?
Li1 O6 2.480(12) 2_565 ?
Li1 Te3 3.029(11) 2_565 ?
Li1 Te2 3.206(12) 3_565 ?
Li1 Ga2 3.218(12) 2_565 ?
Li1 Ga2 3.239(12) 14_455 ?
Ga1 O7 1.918(4) 2_665 ?
Ga1 O7 1.918(4) 11 ?
Ga1 O1 2.013(4) . ?
Ga1 O1 2.013(4) 10_665 ?
Ga1 O2 2.049(4) . ?
Ga1 O2 2.049(4) 10_665 ?
Ga2 O5 1.9295(10) . ?
Ga2 O8 1.974(4) 15 ?
Ga2 O6 1.977(4) 13_455 ?
Ga2 O6 2.024(4) . ?
Ga2 O3 2.064(4) 2 ?
Ga2 O4 2.064(5) . ?
Ga2 Li1 3.218(12) 3_455 ?
Ga2 Li1 3.239(12) 15 ?
Te1 O1 1.872(4) 2_655 ?
Te1 O1 1.872(4) 3_665 ?
Te1 O1 1.872(4) . ?
Te2 O4 1.861(4) . ?
Te2 O3 1.873(4) . ?
Te2 O2 1.893(4) . ?
Te2 Li1 3.206(12) 2_665 ?
Te3 O8 1.844(4) . ?
Te3 O6 1.887(4) . ?
Te3 O7 1.890(4) . ?
Te3 Li1 3.029(11) 3_455 ?
O1 Li1 1.999(12) 2_665 ?
O3 Li1 2.038(13) 2_665 ?
O3 Ga2 2.064(4) 3 ?
O5 Ga2 1.9295(10) 2 ?
O5 Ga2 1.9295(10) 3 ?
O6 Ga2 1.977(4) 13_455 ?
O6 Li1 2.480(12) 3_455 ?
O7 Ga1 1.918(4) 3_565 ?
O7 Li1 2.075(12) 3_455 ?
O8 Ga2 1.974(4) 14_455 ?
