#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327213.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_4327213
loop_
_publ_author_name
'Jing Zhu'
'Wen-Dan Cheng'
'Dong-Sheng Wu'
'Hao Zhang'
'Ya-Jing Gong'
'Hua-Nan Tong'
'Dan Zhao'
_publ_section_title
;
 Synthesis, Crystal Structure, and Optical Properties of LiGd5P2O13, a
 Layered Lithium Gadolinium Phosphate Containing One-Dimensional Li Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              208
_journal_page_last               212
_journal_paper_doi               10.1021/ic061536+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Gd5 O13 P2, Li'
_chemical_formula_sum            'Gd5 Li O13 P2'
_chemical_formula_weight         1063.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.547(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.645(3)
_cell_length_b                   5.6257(5)
_cell_length_c                   12.014(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.46
_cell_volume                     1117.3(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4299
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    29.623
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.320
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.081
_refine_diff_density_min         -3.264
_refine_diff_density_rms         0.603
_refine_ls_extinction_coef       0.00120(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0382
_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)+(0.0510P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1177
_reflns_number_total             1397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615362Bsi20060814_095930.cif
_cod_data_source_block           a
_cod_database_code               4327213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Gd1 Gd 0.38972(4) 0.0000 0.43507(6) 0.0066(2) Uani 1 2 d S
Gd2 Gd 0.19042(4) 0.0000 0.41173(6) 0.0086(2) Uani 1 2 d S
Gd3 Gd 0.25916(4) -0.5000 0.25605(6) 0.0083(2) Uani 1 2 d S
Gd4 Gd 0.33493(4) 0.0000 0.10828(6) 0.0084(2) Uani 1 2 d S
Gd5 Gd 0.52941(4) -0.5000 0.66552(6) 0.0094(2) Uani 1 2 d S
P1 P 0.1529(2) 0.0000 0.0682(4) 0.0140(8) Uiso 1 2 d S
P2 P 0.5568(2) 0.0000 0.2450(3) 0.0073(7) Uiso 1 2 d S
O1 O 0.5708(4) -0.2216(13) 0.3296(7) 0.0168(16) Uiso 1 1 d .
O2 O 0.2025(4) 0.2190(12) 0.0617(6) 0.0119(15) Uiso 1 1 d .
O3 O 0.1680(16) 0.0000 0.207(2) 0.023(7) Uiso 0.59(5) 2 d SP
O3' O 0.124(2) 0.0000 0.162(3) 0.023(10) Uiso 0.41(5) 2 d SP
O4 O 0.6145(6) 0.0000 0.1898(10) 0.019(2) Uiso 1 2 d S
O5 O 0.5000 -0.2570(15) 0.5000 0.0079(18) Uiso 1 2 d S
O6 O 0.2868(3) 0.2560(12) 0.4220(6) 0.0110(15) Uiso 1 1 d .
O7 O 0.3626(4) 0.2540(11) 0.2628(6) 0.0079(13) Uiso 1 1 d .
O8 O 0.4687(6) 0.0000 0.1390(10) 0.020(2) Uiso 1 2 d S
O9 O 0.0698(9) 0.0000 -0.0318(14) 0.043(3) Uiso 1 2 d S
Li Li 0.0000 0.251(9) 0.0000 0.078(14) Uiso 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O5 Gd1 O5 76.6(3) 5_656 .
O5 Gd1 O6 165.95(16) 5_656 6
O5 Gd1 O6 102.1(2) . 6
O5 Gd1 O6 102.1(2) 5_656 .
O5 Gd1 O6 165.95(16) . .
O6 Gd1 O6 75.8(3) 6 .
O5 Gd1 O7 117.70(17) 5_656 6
O5 Gd1 O7 73.59(17) . 6
O6 Gd1 O7 74.6(2) 6 6
O6 Gd1 O7 118.3(2) . 6
O5 Gd1 O7 73.59(17) 5_656 .
O5 Gd1 O7 117.70(17) . .
O6 Gd1 O7 118.3(2) 6 .
O6 Gd1 O7 74.6(2) . .
O7 Gd1 O7 74.2(3) 6 .
O5 Gd1 O1 67.36(15) 5_656 5_656
O5 Gd1 O1 98.96(16) . 5_656
O6 Gd1 O1 99.4(2) 6 5_656
O6 Gd1 O1 68.1(2) . 5_656
O7 Gd1 O1 168.7(2) 6 5_656
O7 Gd1 O1 117.0(2) . 5_656
O5 Gd1 O1 98.96(16) 5_656 2_656
O5 Gd1 O1 67.36(15) . 2_656
O6 Gd1 O1 68.1(2) 6 2_656
O6 Gd1 O1 99.4(2) . 2_656
O7 Gd1 O1 117.0(2) 6 2_656
O7 Gd1 O1 168.7(2) . 2_656
O1 Gd1 O1 51.7(3) 5_656 2_656
O5 Gd1 Gd4 97.32(3) 5_656 .
O5 Gd1 Gd4 97.32(3) . .
O6 Gd1 Gd4 96.72(15) 6 .
O6 Gd1 Gd4 96.72(15) . .
O7 Gd1 Gd4 37.10(15) 6 .
O7 Gd1 Gd4 37.10(15) . .
O1 Gd1 Gd4 154.13(15) 5_656 .
O1 Gd1 Gd4 154.13(15) 2_656 .
O5 Gd1 Gd2 138.20(15) 5_656 .
O5 Gd1 Gd2 138.20(15) . .
O6 Gd1 Gd2 37.88(16) 6 .
O6 Gd1 Gd2 37.88(16) . .
O7 Gd1 Gd2 97.85(15) 6 .
O7 Gd1 Gd2 97.85(15) . .
O1 Gd1 Gd2 82.00(14) 5_656 .
O1 Gd1 Gd2 82.00(14) 2_656 .
Gd4 Gd1 Gd2 98.89(2) . .
O5 Gd1 Gd5 36.70(10) 5_656 5_656
O5 Gd1 Gd5 98.80(15) . 5_656
O6 Gd1 Gd5 154.30(15) 6 5_656
O6 Gd1 Gd5 87.42(16) . 5_656
O7 Gd1 Gd5 97.43(16) 6 5_656
O7 Gd1 Gd5 36.89(15) . 5_656
O1 Gd1 Gd5 91.99(15) 5_656 5_656
O1 Gd1 Gd5 134.98(14) 2_656 5_656
Gd4 Gd1 Gd5 65.671(17) . 5_656
Gd2 Gd1 Gd5 122.983(14) . 5_656
O5 Gd1 Gd5 98.80(15) 5_656 5_646
O5 Gd1 Gd5 36.70(10) . 5_646
O6 Gd1 Gd5 87.42(16) 6 5_646
O6 Gd1 Gd5 154.30(15) . 5_646
O7 Gd1 Gd5 36.89(15) 6 5_646
O7 Gd1 Gd5 97.43(16) . 5_646
O1 Gd1 Gd5 134.98(14) 5_656 5_646
O1 Gd1 Gd5 91.99(15) 2_656 5_646
Gd4 Gd1 Gd5 65.671(17) . 5_646
Gd2 Gd1 Gd5 122.983(15) . 5_646
Gd5 Gd1 Gd5 100.78(3) 5_656 5_646
O6 Gd2 O6 79.1(3) . 6
O6 Gd2 O6 75.5(3) . 7_556
O6 Gd2 O6 120.73(12) 6 7_556
O6 Gd2 O6 120.73(12) . 4_546
O6 Gd2 O6 75.5(3) 6 4_546
O6 Gd2 O6 73.4(3) 7_556 4_546
O6 Gd2 O3 78.7(5) . .
O6 Gd2 O3 78.7(5) 6 .
O6 Gd2 O3 143.21(17) 7_556 .
O6 Gd2 O3 143.21(17) 4_546 .
O6 Gd2 O1 162.4(2) . 8_445
O6 Gd2 O1 99.3(2) 6 8_445
O6 Gd2 O1 119.1(2) 7_556 8_445
O6 Gd2 O1 75.1(2) 4_546 8_445
O3 Gd2 O1 83.7(5) . 8_445
O6 Gd2 O1 99.3(2) . 3_455
O6 Gd2 O1 162.4(2) 6 3_455
O6 Gd2 O1 75.1(2) 7_556 3_455
O6 Gd2 O1 119.1(2) 4_546 3_455
O3 Gd2 O1 83.7(5) . 3_455
O1 Gd2 O1 76.8(3) 8_445 3_455
O6 Gd2 O3' 90.4(6) . .
O6 Gd2 O3' 90.4(6) 6 .
O6 Gd2 O3' 141.4(3) 7_556 .
O6 Gd2 O3' 141.4(3) 4_546 .
O3 Gd2 O3' 15.2(7) . .
O1 Gd2 O3' 72.0(6) 8_445 .
O1 Gd2 O3' 72.0(6) 3_455 .
O6 Gd2 Gd1 39.55(17) . .
O6 Gd2 Gd1 39.55(17) 6 .
O6 Gd2 Gd1 99.42(15) 7_556 .
O6 Gd2 Gd1 99.42(15) 4_546 .
O3 Gd2 Gd1 75.7(7) . .
O1 Gd2 Gd1 136.49(16) 8_445 .
O1 Gd2 Gd1 136.49(16) 3_455 .
O3' Gd2 Gd1 90.9(8) . .
O6 Gd2 Gd2 38.09(16) . 7_556
O6 Gd2 Gd2 101.93(16) 6 7_556
O6 Gd2 Gd2 37.42(16) 7_556 7_556
O6 Gd2 Gd2 97.99(16) 4_546 7_556
O3 Gd2 Gd2 112.8(4) . 7_556
O1 Gd2 Gd2 155.18(17) 8_445 7_556
O1 Gd2 Gd2 86.46(16) 3_455 7_556
O3' Gd2 Gd2 120.2(3) . 7_556
Gd1 Gd2 Gd2 67.69(2) . 7_556
O6 Gd2 Gd2 101.93(16) . 7_546
O6 Gd2 Gd2 38.09(16) 6 7_546
O6 Gd2 Gd2 97.99(16) 7_556 7_546
O6 Gd2 Gd2 37.42(16) 4_546 7_546
O3 Gd2 Gd2 112.8(4) . 7_546
O1 Gd2 Gd2 86.46(16) 8_445 7_546
O1 Gd2 Gd2 155.18(17) 3_455 7_546
O3' Gd2 Gd2 120.2(3) . 7_546
Gd1 Gd2 Gd2 67.69(2) . 7_546
Gd2 Gd2 Gd2 102.61(3) 7_556 7_546
O6 Gd2 Gd3 98.29(16) . 7_546
O6 Gd2 Gd3 98.29(16) 6 7_546
O6 Gd2 Gd3 36.74(17) 7_556 7_546
O6 Gd2 Gd3 36.74(17) 4_546 7_546
O3 Gd2 Gd3 176.1(7) . 7_546
O1 Gd2 Gd3 99.30(16) 8_445 7_546
O1 Gd2 Gd3 99.30(16) 3_455 7_546
O3' Gd2 Gd3 168.7(8) . 7_546
Gd1 Gd2 Gd3 100.39(2) . 7_546
Gd2 Gd2 Gd3 65.16(2) 7_556 7_546
Gd2 Gd2 Gd3 65.16(2) 7_546 7_546
O6 Gd3 O6 74.3(3) 6 1_545
O6 Gd3 O7 76.4(2) 6 6
O6 Gd3 O7 118.5(2) 1_545 6
O6 Gd3 O7 118.5(2) 6 1_545
O6 Gd3 O7 76.4(2) 1_545 1_545
O7 Gd3 O7 72.3(3) 6 1_545
O6 Gd3 O4 93.1(2) 6 3_445
O6 Gd3 O4 93.1(2) 1_545 3_445
O7 Gd3 O4 141.34(17) 6 3_445
O7 Gd3 O4 141.34(17) 1_545 3_445
O6 Gd3 O2 170.2(2) 6 1_545
O6 Gd3 O2 104.6(2) 1_545 1_545
O7 Gd3 O2 112.0(2) 6 1_545
O7 Gd3 O2 70.0(2) 1_545 1_545
O4 Gd3 O2 77.2(2) 3_445 1_545
O6 Gd3 O2 104.6(2) 6 6
O6 Gd3 O2 170.2(2) 1_545 6
O7 Gd3 O2 70.0(2) 6 6
O7 Gd3 O2 112.0(2) 1_545 6
O4 Gd3 O2 77.2(2) 3_445 6
O2 Gd3 O2 74.7(3) 1_545 6
O6 Gd3 Gd5 89.63(15) 6 5_646
O6 Gd3 Gd5 89.63(15) 1_545 5_646
O7 Gd3 Gd5 37.65(15) 6 5_646
O7 Gd3 Gd5 37.65(15) 1_545 5_646
O4 Gd3 Gd5 176.5(2) 3_445 5_646
O2 Gd3 Gd5 100.09(14) 1_545 5_646
O2 Gd3 Gd5 100.09(14) 6 5_646
O6 Gd3 Gd2 37.15(17) 6 7_546
O6 Gd3 Gd2 37.15(17) 1_545 7_546
O7 Gd3 Gd2 99.82(15) 6 7_546
O7 Gd3 Gd2 99.82(15) 1_545 7_546
O4 Gd3 Gd2 92.5(2) 3_445 7_546
O2 Gd3 Gd2 140.55(15) 1_545 7_546
O2 Gd3 Gd2 140.55(15) 6 7_546
Gd5 Gd3 Gd2 90.95(2) 5_646 7_546
O6 Gd3 Gd1 37.64(16) 6 .
O6 Gd3 Gd1 97.37(16) 1_545 .
O7 Gd3 Gd1 38.71(15) 6 .
O7 Gd3 Gd1 96.86(15) 1_545 .
O4 Gd3 Gd1 121.55(11) 3_445 .
O2 Gd3 Gd1 150.40(15) 1_545 .
O2 Gd3 Gd1 86.82(14) 6 .
Gd5 Gd3 Gd1 60.049(15) 5_646 .
Gd2 Gd3 Gd1 66.184(17) 7_546 .
O6 Gd3 Gd1 97.37(16) 6 1_545
O6 Gd3 Gd1 37.64(16) 1_545 1_545
O7 Gd3 Gd1 96.86(15) 6 1_545
O7 Gd3 Gd1 38.71(15) 1_545 1_545
O4 Gd3 Gd1 121.55(11) 3_445 1_545
O2 Gd3 Gd1 86.82(14) 1_545 1_545
O2 Gd3 Gd1 150.40(15) 6 1_545
Gd5 Gd3 Gd1 60.049(15) 5_646 1_545
Gd2 Gd3 Gd1 66.184(17) 7_546 1_545
Gd1 Gd3 Gd1 99.31(2) . 1_545
O6 Gd3 Gd4 141.96(17) 6 7_545
O6 Gd3 Gd4 141.96(17) 1_545 7_545
O7 Gd3 Gd4 88.53(15) 6 7_545
O7 Gd3 Gd4 88.53(15) 1_545 7_545
O4 Gd3 Gd4 77.1(2) 3_445 7_545
O2 Gd3 Gd4 37.49(14) 1_545 7_545
O2 Gd3 Gd4 37.49(14) 6 7_545
Gd5 Gd3 Gd4 99.42(2) 5_646 7_545
Gd2 Gd3 Gd4 169.62(3) 7_546 7_545
Gd1 Gd3 Gd4 119.231(17) . 7_545
Gd1 Gd3 Gd4 119.231(17) 1_545 7_545
O7 Gd4 O7 80.7(3) . 6
O7 Gd4 O8 92.9(3) . .
O7 Gd4 O8 92.9(3) 6 .
O7 Gd4 O2 176.9(2) . 4_545
O7 Gd4 O2 98.7(2) 6 4_545
O8 Gd4 O2 90.2(2) . 4_545
O7 Gd4 O2 98.7(2) . 7
O7 Gd4 O2 176.9(2) 6 7
O8 Gd4 O2 90.2(2) . 7
O2 Gd4 O2 81.7(3) 4_545 7
O7 Gd4 O2 108.7(2) . 6
O7 Gd4 O2 72.6(2) 6 6
O8 Gd4 O2 151.11(16) . 6
O2 Gd4 O2 68.3(3) 4_545 6
O2 Gd4 O2 104.81(14) 7 6
O7 Gd4 O2 72.6(2) . .
O7 Gd4 O2 108.7(2) 6 .
O8 Gd4 O2 151.11(16) . .
O2 Gd4 O2 104.81(14) 4_545 .
O2 Gd4 O2 68.3(3) 7 .
O2 Gd4 O2 57.1(3) 6 .
O7 Gd4 P1 86.89(17) . .
O7 Gd4 P1 86.89(17) 6 .
O8 Gd4 P1 179.7(3) . .
O2 Gd4 P1 90.05(16) 4_545 .
O2 Gd4 P1 90.05(16) 7 .
O2 Gd4 P1 28.94(15) 6 .
O2 Gd4 P1 28.94(15) . .
O7 Gd4 Gd1 40.38(16) . .
O7 Gd4 Gd1 40.38(16) 6 .
O8 Gd4 Gd1 94.8(3) . .
O2 Gd4 Gd1 138.88(16) 4_545 .
O2 Gd4 Gd1 138.88(16) 7 .
O2 Gd4 Gd1 89.82(14) 6 .
O2 Gd4 Gd1 89.82(14) . .
P1 Gd4 Gd1 84.82(7) . .
O7 Gd4 Gd3 139.01(16) . 7_545
O7 Gd4 Gd3 139.01(16) 6 7_545
O8 Gd4 Gd3 94.0(3) . 7_545
O2 Gd4 Gd3 41.00(16) 4_545 7_545
O2 Gd4 Gd3 41.00(16) 7 7_545
O2 Gd4 Gd3 82.39(14) 6 7_545
O2 Gd4 Gd3 82.39(14) . 7_545
P1 Gd4 Gd3 86.31(7) . 7_545
Gd1 Gd4 Gd3 171.13(3) . 7_545
O7 Gd4 Gd5 29.11(16) . 5_656
O7 Gd4 Gd5 93.25(16) 6 5_656
O8 Gd4 Gd5 65.95(16) . 5_656
O2 Gd4 Gd5 153.88(16) 4_545 5_656
O2 Gd4 Gd5 87.60(15) 7 5_656
O2 Gd4 Gd5 137.74(15) 6 5_656
O2 Gd4 Gd5 93.07(15) . 5_656
P1 Gd4 Gd5 113.84(5) . 5_656
Gd1 Gd4 Gd5 58.160(15) . 5_656
Gd3 Gd4 Gd5 126.242(16) 7_545 5_656
O7 Gd4 Gd5 93.25(16) . 5_646
O7 Gd4 Gd5 29.11(16) 6 5_646
O8 Gd4 Gd5 65.95(16) . 5_646
O2 Gd4 Gd5 87.60(15) 4_545 5_646
O2 Gd4 Gd5 153.88(16) 7 5_646
O2 Gd4 Gd5 93.07(15) 6 5_646
O2 Gd4 Gd5 137.74(15) . 5_646
P1 Gd4 Gd5 113.84(5) . 5_646
Gd1 Gd4 Gd5 58.160(15) . 5_646
Gd3 Gd4 Gd5 126.242(16) 7_545 5_646
Gd5 Gd4 Gd5 91.82(2) 5_656 5_646
O7 Gd5 O7 75.5(3) 5_656 2_646
O7 Gd5 O5 121.09(18) 5_656 5_646
O7 Gd5 O5 77.06(18) 2_646 5_646
O7 Gd5 O5 77.06(18) 5_656 .
O7 Gd5 O5 121.09(18) 2_646 .
O5 Gd5 O5 74.4(3) 5_646 .
O7 Gd5 O1 159.0(2) 5_656 5_646
O7 Gd5 O1 98.8(2) 2_646 5_646
O5 Gd5 O1 76.0(2) 5_646 5_646
O5 Gd5 O1 121.86(18) . 5_646
O7 Gd5 O1 98.8(2) 5_656 2_656
O7 Gd5 O1 159.0(2) 2_646 2_656
O5 Gd5 O1 121.86(18) 5_646 2_656
O5 Gd5 O1 76.00(19) . 2_656
O1 Gd5 O1 79.1(3) 5_646 2_656
O7 Gd5 Gd5 100.58(16) 5_656 5_646
O7 Gd5 Gd5 100.58(16) 2_646 5_646
O5 Gd5 Gd5 37.19(17) 5_646 5_646
O5 Gd5 Gd5 37.19(17) . 5_646
O1 Gd5 Gd5 100.34(17) 5_646 5_646
O1 Gd5 Gd5 100.34(17) 2_656 5_646
O7 Gd5 Gd3 39.33(16) 5_656 5_646
O7 Gd5 Gd3 39.33(16) 2_646 5_646
O5 Gd5 Gd3 91.20(2) 5_646 5_646
O5 Gd5 Gd3 91.20(2) . 5_646
O1 Gd5 Gd3 138.15(16) 5_646 5_646
O1 Gd5 Gd3 138.15(16) 2_656 5_646
Gd5 Gd5 Gd3 91.51(3) 5_646 5_646
O7 Gd5 Gd1 39.01(15) 5_656 5_656
O7 Gd5 Gd1 99.58(17) 2_646 5_656
O5 Gd5 Gd1 98.28(15) 5_646 5_656
O5 Gd5 Gd1 38.06(11) . 5_656
O1 Gd5 Gd1 158.91(16) 5_646 5_656
O1 Gd5 Gd1 87.24(17) 2_656 5_656
Gd5 Gd5 Gd1 66.185(18) 5_646 5_656
Gd3 Gd5 Gd1 61.144(14) 5_646 5_656
O7 Gd5 Gd1 99.58(17) 5_656 5_646
O7 Gd5 Gd1 39.01(16) 2_646 5_646
O5 Gd5 Gd1 38.06(10) 5_646 5_646
O5 Gd5 Gd1 98.28(15) . 5_646
O1 Gd5 Gd1 87.24(17) 5_646 5_646
O1 Gd5 Gd1 158.91(16) 2_656 5_646
Gd5 Gd5 Gd1 66.184(18) 5_646 5_646
Gd3 Gd5 Gd1 61.144(14) 5_646 5_646
Gd1 Gd5 Gd1 100.78(3) 5_656 5_646
O7 Gd5 Gd2 140.47(16) 5_656 7_546
O7 Gd5 Gd2 140.47(16) 2_646 7_546
O5 Gd5 Gd2 89.41(2) 5_646 7_546
O5 Gd5 Gd2 89.41(2) . 7_546
O1 Gd5 Gd2 41.62(16) 5_646 7_546
O1 Gd5 Gd2 41.62(16) 2_656 7_546
Gd5 Gd5 Gd2 89.26(3) 5_646 7_546
Gd3 Gd5 Gd2 179.24(2) 5_646 7_546
Gd1 Gd5 Gd2 119.216(15) 5_656 7_546
Gd1 Gd5 Gd2 119.216(15) 5_646 7_546
O7 Gd5 Gd4 28.35(16) 5_656 5_656
O7 Gd5 Gd4 89.98(16) 2_646 5_656
O5 Gd5 Gd4 149.36(9) 5_646 5_656
O5 Gd5 Gd4 89.55(16) . 5_656
O1 Gd5 Gd4 134.02(17) 5_646 5_656
O1 Gd5 Gd4 77.30(16) 2_656 5_656
Gd5 Gd5 Gd4 122.347(19) 5_646 5_656
Gd3 Gd5 Gd4 62.696(15) 5_646 5_656
Gd1 Gd5 Gd4 56.169(17) 5_656 5_656
Gd1 Gd5 Gd4 123.36(2) 5_646 5_656
Gd2 Gd5 Gd4 116.853(17) 7_546 5_656
O9 P1 O3' 90.0(17) . .
O9 P1 O3 118.6(12) . .
O3' P1 O3 28.6(11) . .
O9 P1 O2 112.8(4) . .
O3' P1 O2 118.6(7) . .
O3 P1 O2 103.6(6) . .
O9 P1 O2 112.8(4) . 6
O3' P1 O2 118.6(7) . 6
O3 P1 O2 103.6(6) . 6
O2 P1 O2 103.9(5) . 6
O9 P1 Li 41.0(7) . 5
O3' P1 Li 63.5(13) . 5
O3 P1 Li 88.3(9) . 5
O2 P1 Li 152.3(8) . 5
O2 P1 Li 97.3(9) 6 5
O9 P1 Li 41.0(7) . .
O3' P1 Li 63.5(13) . .
O3 P1 Li 88.3(9) . .
O2 P1 Li 97.3(9) . .
O2 P1 Li 152.3(8) 6 .
Li P1 Li 57.5(18) 5 .
O9 P1 Gd4 140.7(6) . .
O3' P1 Gd4 129.3(16) . .
O3 P1 Gd4 100.7(10) . .
O2 P1 Gd4 52.9(3) . .
O2 P1 Gd4 52.9(3) 6 .
Li P1 Gd4 150.1(9) 5 .
Li P1 Gd4 150.1(9) . .
O4 P2 O8 110.0(6) . .
O4 P2 O1 110.5(4) . 6
O8 P2 O1 109.4(4) . 6
O4 P2 O1 110.5(4) . .
O8 P2 O1 109.4(4) . .
O1 P2 O1 106.8(6) 6 .
O4 P2 Li 64.1(4) . 3_545
O8 P2 Li 55.1(5) . 3_545
O1 P2 Li 154.2(9) 6 3_545
O1 P2 Li 98.4(10) . 3_545
O4 P2 Li 64.1(4) . 7
O8 P2 Li 55.1(5) . 7
O1 P2 Li 98.4(10) 6 7
O1 P2 Li 154.2(9) . 7
Li P2 Li 56.1(18) 3_545 7
P2 O1 Gd5 128.8(4) . 5_646
P2 O1 Gd2 127.3(4) . 3_545
Gd5 O1 Gd2 98.0(3) 5_646 3_545
P2 O1 Gd1 100.7(3) . 5_656
Gd5 O1 Gd1 96.0(2) 5_646 5_656
Gd2 O1 Gd1 96.2(2) 3_545 5_656
P1 O2 Gd4 127.6(4) . 7
P1 O2 Gd4 98.2(3) . .
Gd4 O2 Gd4 111.7(3) 7 .
P1 O2 Gd3 115.9(4) . 1_565
Gd4 O2 Gd3 101.5(2) 7 1_565
Gd4 O2 Gd3 98.3(2) . 1_565
O3' O3 P1 68(3) . .
O3' O3 Gd2 112(3) . .
P1 O3 Gd2 179.9(16) . .
O3 O3' P1 83(3) . .
O3 O3' Li 145.9(14) . 5
P1 O3' Li 86.8(14) . 5
O3 O3' Li 145.9(14) . .
P1 O3' Li 86.8(14) . .
Li O3' Li 65(2) 5 .
O3 O3' Gd2 53(3) . .
P1 O3' Gd2 136(2) . .
Li O3' Gd2 128.6(10) 5 .
Li O3' Gd2 128.6(10) . .
P2 O4 Gd3 140.1(6) . 3
Gd5 O5 Gd5 105.6(3) 5_646 .
Gd5 O5 Gd1 119.10(2) 5_646 5_656
Gd5 O5 Gd1 105.24(2) . 5_656
Gd5 O5 Gd1 105.24(2) 5_646 .
Gd5 O5 Gd1 119.10(2) . .
Gd1 O5 Gd1 103.4(3) 5_656 .
Gd2 O6 Gd3 119.0(2) . 1_565
Gd2 O6 Gd2 104.5(3) . 7_556
Gd3 O6 Gd2 106.1(3) 1_565 7_556
Gd2 O6 Gd1 102.6(3) . .
Gd3 O6 Gd1 106.0(3) 1_565 .
Gd2 O6 Gd1 119.5(2) 7_556 .
Gd4 O7 Gd5 122.5(3) . 5_656
Gd4 O7 Gd3 119.0(3) . 1_565
Gd5 O7 Gd3 103.0(3) 5_656 1_565
Gd4 O7 Gd1 102.5(3) . .
Gd5 O7 Gd1 104.1(2) 5_656 .
Gd3 O7 Gd1 103.0(2) 1_565 .
P2 O8 Gd4 141.0(6) . .
P2 O8 Li 93.7(4) . 3_545
Gd4 O8 Li 117.7(5) . 3_545
P2 O8 Li 93.7(4) . 7
Gd4 O8 Li 117.7(5) . 7
Li O8 Li 70(2) 3_545 7
P1 O9 Li 111.5(7) . 5
P1 O9 Li 111.5(7) . .
Li O9 Li 86(2) 5 .
O9 Li O9 94(2) 5 .
O9 Li O8 152.1(7) 5 7
O9 Li O8 84.0(4) . 7
O9 Li O8 84.0(4) 5 3_455
O9 Li O8 152.1(7) . 3_455
O8 Li O8 110(2) 7 3_455
O9 Li O3' 50.2(10) 5 5
O9 Li O3' 84.7(15) . 5
O8 Li O3' 102.0(6) 7 5
O8 Li O3' 114.0(7) 3_455 5
O9 Li O3' 84.7(15) 5 .
O9 Li O3' 50.2(10) . .
O8 Li O3' 114.0(7) 7 .
O8 Li O3' 102.0(6) 3_455 .
O3' Li O3' 115(2) 5 .
O9 Li Li 133.0(11) 5 5_565
O9 Li Li 133.0(11) . 5_565
O8 Li Li 55.1(10) 7 5_565
O8 Li Li 55.1(10) 3_455 5_565
O3' Li Li 122.5(11) 5 5_565
O3' Li Li 122.5(11) . 5_565
O9 Li Li 47.0(11) 5 5
O9 Li Li 47.0(11) . 5
O8 Li Li 124.9(10) 7 5
O8 Li Li 124.9(10) 3_455 5
O3' Li Li 57.5(11) 5 5
O3' Li Li 57.5(11) . 5
Li Li Li 180.000(5) 5_565 5
O9 Li P1 27.4(4) 5 5
O9 Li P1 103.4(18) . 5
O8 Li P1 126.3(3) 7 5
O8 Li P1 87.6(2) 3_455 5
O3' Li P1 29.7(7) 5 5
O3' Li P1 110.6(17) . 5
Li Li P1 118.8(9) 5_565 5
Li Li P1 61.2(9) 5 5
O9 Li P1 103.4(18) 5 .
O9 Li P1 27.4(4) . .
O8 Li P1 87.6(2) 7 .
O8 Li P1 126.3(3) 3_455 .
O3' Li P1 110.6(17) 5 .
O3' Li P1 29.7(7) . .
Li Li P1 118.8(9) 5_565 .
Li Li P1 61.2(9) 5 .
P1 Li P1 122.5(18) 5 .
O9 Li P2 96.0(4) 5 3_455
O9 Li P2 122.4(5) . 3_455
O8 Li P2 108.5(16) 7 3_455
O8 Li P2 31.2(4) 3_455 3_455
O3' Li P2 140.5(7) 5 3_455
O3' Li P2 74.5(5) . 3_455
Li Li P2 62.0(9) 5_565 3_455
Li Li P2 118.0(9) 5 3_455
P1 Li P2 110.95(10) 5 3_455
P1 Li P2 95.44(9) . 3_455
O9 Li P2 122.4(5) 5 7
O9 Li P2 96.0(4) . 7
O8 Li P2 31.2(4) 7 7
O8 Li P2 108.5(16) 3_455 7
O3' Li P2 74.5(5) 5 7
O3' Li P2 140.5(7) . 7
Li Li P2 62.0(9) 5_565 7
Li Li P2 118.0(9) 5 7
P1 Li P2 95.44(9) 5 7
P1 Li P2 110.95(10) . 7
P2 Li P2 123.9(18) 3_455 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.333(5) 5_656
Gd1 O5 2.333(5) .
Gd1 O6 2.345(6) 6
Gd1 O6 2.345(6) .
Gd1 O7 2.369(6) 6
Gd1 O7 2.369(6) .
Gd1 O1 2.857(7) 5_656
Gd1 O1 2.857(7) 2_656
Gd1 Gd4 3.5702(11) .
Gd1 Gd2 3.5951(11) .
Gd1 Gd5 3.6512(7) 5_656
Gd1 Gd5 3.6512(7) 5_646
Gd2 O6 2.262(6) .
Gd2 O6 2.262(6) 6
Gd2 O6 2.296(6) 7_556
Gd2 O6 2.296(6) 4_546
Gd2 O3 2.30(2) .
Gd2 O1 2.522(7) 8_445
Gd2 O1 2.522(7) 3_455
Gd2 O3' 2.67(3) .
Gd2 Gd2 3.6039(9) 7_556
Gd2 Gd2 3.6039(9) 7_546
Gd2 Gd3 3.6527(11) 7_546
Gd3 O6 2.274(6) 6
Gd3 O6 2.274(6) 1_545
Gd3 O7 2.345(6) 6
Gd3 O7 2.345(6) 1_545
Gd3 O4 2.433(10) 3_445
Gd3 O2 2.605(6) 1_545
Gd3 O2 2.605(6) 6
Gd3 Gd5 3.6047(11) 5_646
Gd3 Gd2 3.6527(12) 7_546
Gd3 Gd1 3.6907(7) 1_545
Gd3 Gd4 3.8902(12) 7_545
Gd4 O7 2.206(6) .
Gd4 O7 2.206(6) 6
Gd4 O8 2.346(10) .
Gd4 O2 2.416(6) 4_545
Gd4 O2 2.416(6) 7
Gd4 O2 2.578(6) 6
Gd4 O2 2.578(6) .
Gd4 P1 3.200(4) .
Gd4 Gd3 3.8902(12) 7_545
Gd4 Gd5 3.9163(7) 5_656
Gd4 Gd5 3.9163(7) 5_646
Gd5 O7 2.260(6) 5_656
Gd5 O7 2.260(6) 2_646
Gd5 O5 2.262(5) 5_646
Gd5 O5 2.262(5) .
Gd5 O1 2.460(7) 5_646
Gd5 O1 2.460(7) 2_656
Gd5 Gd5 3.6034(15) 5_646
Gd5 Gd3 3.6047(11) 5_646
Gd5 Gd1 3.6512(7) 5_656
Gd5 Gd1 3.6512(7) 5_646
Gd5 Gd2 3.7606(11) 7_546
Gd5 Gd4 3.9163(7) 5_656
P1 O9 1.456(15) .
P1 O3' 1.46(3) .
P1 O3 1.56(2) .
P1 O2 1.565(7) .
P1 O2 1.565(7) 6
P1 Li 2.94(3) 5
P1 Li 2.94(3) .
P2 O4 1.502(11) .
P2 O8 1.545(11) .
P2 O1 1.552(7) 6
P2 O1 1.552(7) .
P2 Li 2.98(2) 3_545
P2 Li 2.98(2) 7
O1 Gd5 2.460(7) 5_646
O1 Gd2 2.522(7) 3_545
O1 Gd1 2.857(7) 5_656
O2 Gd4 2.416(6) 7
O2 Gd3 2.605(6) 1_565
O3 O3' 0.75(3) .
O3' Li 2.63(4) 5
O3' Li 2.63(4) .
O4 Gd3 2.433(10) 3
O5 Gd5 2.262(5) 5_646
O5 Gd1 2.333(5) 5_656
O6 Gd3 2.274(6) 1_565
O6 Gd2 2.296(6) 7_556
O7 Gd5 2.260(6) 5_656
O7 Gd3 2.345(6) 1_565
O8 Li 2.45(3) 3_545
O8 Li 2.45(3) 7
O9 Li 2.07(4) 5
O9 Li 2.07(4) .
Li O9 2.07(4) 5
Li O8 2.45(3) 7
Li O8 2.45(3) 3_455
Li O3' 2.63(4) 5
Li Li 2.80(10) 5_565
Li Li 2.83(10) 5
Li P1 2.94(3) 5
Li P2 2.98(2) 3_455
Li P2 2.98(2) 7
