#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/85/2018564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018564
loop_
_publ_author_name
'Stetskiv, Andrij'
'Misztal, Renata'
'Pavlyuk, Volodymyr'
_publ_section_title
;
 Crystal and electronic structures of La₂LiGe~6{-~x} (x =
 0.21) and La₂LiGe₄Si₂
;
_journal_coeditor_code           FN3108
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i60
_journal_page_last               i64
_journal_paper_doi               10.1107/S0108270112031526
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'La2 Li Ge5.79'
_chemical_formula_moiety         'Ge11.58 La4, 2(Li)'
_chemical_formula_sum            'Ge11.58 La4 Li2'
_chemical_formula_weight         1410.11
_chemical_name_systematic
;
dilanthanum lithium hexagermanide
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   4.18710(10)
_cell_length_b                   21.1132(6)
_cell_length_c                   4.39120(10)
_cell_measurement_reflns_used    289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.86
_cell_volume                     388.196(17)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1770
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.732
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    6.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             605.2
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0244
_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)+(0.0000P)²+14.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                289
_reflns_number_total             290
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fn3108.cif
_cod_data_source_block           I
_cod_database_code               2018564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
La La1 0.0000 0.16551(3) 0.0000 0.0114(2) Uani d S 1 4
Ge Ge1 0.0000 0.05806(7) 0.5000 0.0179(5) Uani d SP 0.896(8) 4
Ge Ge2 0.0000 0.44262(6) 0.0000 0.0152(3) Uani d S 1 4
Ge Ge3 0.0000 0.28626(6) 0.5000 0.0155(3) Uani d S 1 4
Li Li1 0.0000 0.0000 0.0000 0.018(6) Uani d S 1 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ge2 La1 Ge2 13_455 13 85.04(3)
Ge2 La1 Ge1 13_455 1_554 58.022(17)
Ge2 La1 Ge1 13 1_554 58.022(17)
Ge2 La1 Ge1 13_455 . 58.022(17)
Ge2 La1 Ge1 13 . 58.022(17)
Ge1 La1 Ge1 1_554 . 88.13(4)
Ge2 La1 Ge3 13_455 13_556 132.59(2)
Ge2 La1 Ge3 13 13_556 78.02(2)
Ge1 La1 Ge3 1_554 13_556 134.90(2)
Ge1 La1 Ge3 . 13_556 75.61(2)
Ge2 La1 Ge3 13_455 13_455 78.02(2)
Ge2 La1 Ge3 13 13_455 132.59(2)
Ge1 La1 Ge3 1_554 13_455 75.61(2)
Ge1 La1 Ge3 . 13_455 134.90(2)
Ge3 La1 Ge3 13_556 13_455 142.89(5)
Ge2 La1 Ge3 13_455 13_456 78.02(2)
Ge2 La1 Ge3 13 13_456 132.59(2)
Ge1 La1 Ge3 1_554 13_456 134.90(2)
Ge1 La1 Ge3 . 13_456 75.61(2)
Ge3 La1 Ge3 13_556 13_456 81.719(14)
Ge3 La1 Ge3 13_455 13_456 86.644(16)
Ge2 La1 Ge3 13_455 13 132.59(2)
Ge2 La1 Ge3 13 13 78.02(2)
Ge1 La1 Ge3 1_554 13 75.61(2)
Ge1 La1 Ge3 . 13 134.90(2)
Ge3 La1 Ge3 13_556 13 86.644(16)
Ge3 La1 Ge3 13_455 13 81.719(14)
Ge3 La1 Ge3 13_456 13 142.89(5)
Ge2 La1 Ge3 13_455 . 123.949(13)
Ge2 La1 Ge3 13 . 123.949(13)
Ge1 La1 Ge3 1_554 . 176.67(3)
Ge1 La1 Ge3 . . 95.20(2)
Ge3 La1 Ge3 13_556 . 46.46(2)
Ge3 La1 Ge3 13_455 . 101.922(17)
Ge3 La1 Ge3 13_456 . 46.46(2)
Ge3 La1 Ge3 13 . 101.922(17)
Ge2 La1 Ge3 13_455 1_554 123.949(13)
Ge2 La1 Ge3 13 1_554 123.949(13)
Ge1 La1 Ge3 1_554 1_554 95.20(2)
Ge1 La1 Ge3 . 1_554 176.67(3)
Ge3 La1 Ge3 13_556 1_554 101.922(17)
Ge3 La1 Ge3 13_455 1_554 46.46(2)
Ge3 La1 Ge3 13_456 1_554 101.922(17)
Ge3 La1 Ge3 13 1_554 46.46(2)
Ge3 La1 Ge3 . 1_554 81.47(3)
Ge2 La1 Li1 13_455 . 42.522(17)
Ge2 La1 Li1 13 . 42.522(17)
Ge1 La1 Li1 1_554 . 44.06(2)
Ge1 La1 Li1 . . 44.06(2)
Ge3 La1 Li1 13_556 . 108.56(2)
Ge3 La1 Li1 13_455 . 108.56(2)
Ge3 La1 Li1 13_456 . 108.56(2)
Ge3 La1 Li1 13 . 108.56(2)
Ge3 La1 Li1 . . 139.265(16)
Ge3 La1 Li1 1_554 . 139.265(16)
Ge2 La1 La1 13_455 13 167.88(2)
Ge2 La1 La1 13 13 107.074(16)
Ge1 La1 La1 1_554 13 128.299(15)
Ge1 La1 La1 . 13 128.299(15)
Ge3 La1 La1 13_556 13 52.73(2)
Ge3 La1 La1 13_455 13 93.24(3)
Ge3 La1 La1 13_456 13 93.24(3)
Ge3 La1 La1 13 13 52.73(2)
Ge3 La1 La1 . 13 49.191(15)
Ge3 La1 La1 1_554 13 49.191(15)
Li1 La1 La1 . 13 149.597(9)
Ge1 Ge1 Li1 9_556 . 60.83(3)
Ge1 Ge1 Li1 9_556 1_556 60.83(3)
Li1 Ge1 Li1 . 1_556 121.65(6)
Ge1 Ge1 La1 9_556 1_556 135.94(2)
Li1 Ge1 La1 . 1_556 163.24(5)
Li1 Ge1 La1 1_556 1_556 75.110(14)
Ge1 Ge1 La1 9_556 . 135.94(2)
Li1 Ge1 La1 . . 75.110(14)
Li1 Ge1 La1 1_556 . 163.24(5)
La1 Ge1 La1 1_556 . 88.13(4)
Li1 Ge2 Li1 5 5_455 119.89(5)
Li1 Ge2 Ge2 5 9_565 59.94(3)
Li1 Ge2 Ge2 5_455 9_565 59.94(3)
Li1 Ge2 La1 5 13_455 162.58(4)
Li1 Ge2 La1 5_455 13_455 77.534(14)
Ge2 Ge2 La1 9_565 13_455 137.478(17)
Li1 Ge2 La1 5 13 77.534(14)
Li1 Ge2 La1 5_455 13 162.58(4)
Ge2 Ge2 La1 9_565 13 137.478(17)
La1 Ge2 La1 13_455 13 85.04(3)
Ge3 Ge3 Ge3 13_456 13_556 107.64(9)
Ge3 Ge3 La1 13_456 13_556 135.72(2)
Ge3 Ge3 La1 13_556 13_556 70.111(17)
Ge3 Ge3 La1 13_456 13_455 70.111(17)
Ge3 Ge3 La1 13_556 13_455 135.72(2)
La1 Ge3 La1 13_556 13_455 142.89(5)
Ge3 Ge3 La1 13_456 13 135.72(2)
Ge3 Ge3 La1 13_556 13 70.111(17)
La1 Ge3 La1 13_556 13 86.644(16)
La1 Ge3 La1 13_455 13 81.719(14)
Ge3 Ge3 La1 13_456 13_456 70.111(17)
Ge3 Ge3 La1 13_556 13_456 135.72(2)
La1 Ge3 La1 13_556 13_456 81.719(14)
La1 Ge3 La1 13_455 13_456 86.644(16)
La1 Ge3 La1 13 13_456 142.89(5)
Ge3 Ge3 La1 13_456 . 63.43(4)
Ge3 Ge3 La1 13_556 . 63.43(4)
La1 Ge3 La1 13_556 . 133.54(2)
La1 Ge3 La1 13_455 . 78.078(17)
La1 Ge3 La1 13 . 78.078(17)
La1 Ge3 La1 13_456 . 133.54(2)
Ge3 Ge3 La1 13_456 1_556 63.43(4)
Ge3 Ge3 La1 13_556 1_556 63.43(4)
La1 Ge3 La1 13_556 1_556 78.078(17)
La1 Ge3 La1 13_455 1_556 133.54(2)
La1 Ge3 La1 13 1_556 133.54(2)
La1 Ge3 La1 13_456 1_556 78.078(17)
La1 Ge3 La1 . 1_556 81.47(3)
Ge2 Li1 Ge2 13 5_445 180.00(5)
Ge2 Li1 Ge2 13 13_455 119.89(5)
Ge2 Li1 Ge2 5_445 13_455 60.11(5)
Ge2 Li1 Ge2 13 5_545 60.11(5)
Ge2 Li1 Ge2 5_445 5_545 119.89(5)
Ge2 Li1 Ge2 13_455 5_545 180.00(5)
Ge2 Li1 Ge1 13 9 104.131(17)
Ge2 Li1 Ge1 5_445 9 75.869(17)
Ge2 Li1 Ge1 13_455 9 104.131(17)
Ge2 Li1 Ge1 5_545 9 75.869(17)
Ge2 Li1 Ge1 13 . 75.869(17)
Ge2 Li1 Ge1 5_445 . 104.131(17)
Ge2 Li1 Ge1 13_455 . 75.869(17)
Ge2 Li1 Ge1 5_545 . 104.131(17)
Ge1 Li1 Ge1 9 . 180.00(6)
Ge2 Li1 Ge1 13 9_556 104.131(17)
Ge2 Li1 Ge1 5_445 9_556 75.869(17)
Ge2 Li1 Ge1 13_455 9_556 104.131(17)
Ge2 Li1 Ge1 5_545 9_556 75.869(17)
Ge1 Li1 Ge1 9 9_556 121.65(6)
Ge1 Li1 Ge1 . 9_556 58.35(6)
Ge2 Li1 Ge1 13 1_554 75.869(17)
Ge2 Li1 Ge1 5_445 1_554 104.131(17)
Ge2 Li1 Ge1 13_455 1_554 75.869(17)
Ge2 Li1 Ge1 5_545 1_554 104.131(17)
Ge1 Li1 Ge1 9 1_554 58.35(6)
Ge1 Li1 Ge1 . 1_554 121.65(6)
Ge1 Li1 Ge1 9_556 1_554 180.00(6)
Ge2 Li1 La1 13 9 120.06(3)
Ge2 Li1 La1 5_445 9 59.94(3)
Ge2 Li1 La1 13_455 9 120.06(3)
Ge2 Li1 La1 5_545 9 59.94(3)
Ge1 Li1 La1 9 9 60.83(3)
Ge1 Li1 La1 . 9 119.17(3)
Ge1 Li1 La1 9_556 9 60.83(3)
Ge1 Li1 La1 1_554 9 119.17(3)
Ge2 Li1 La1 13 . 59.94(3)
Ge2 Li1 La1 5_445 . 120.06(3)
Ge2 Li1 La1 13_455 . 59.94(3)
Ge2 Li1 La1 5_545 . 120.06(3)
Ge1 Li1 La1 9 . 119.17(3)
Ge1 Li1 La1 . . 60.83(3)
Ge1 Li1 La1 9_556 . 119.17(3)
Ge1 Li1 La1 1_554 . 60.83(3)
La1 Li1 La1 9 . 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
La1 Ge2 13_455 3.0975(10)
La1 Ge2 13 3.0975(10)
La1 Ge1 1_554 3.1571(12)
La1 Ge1 . 3.1571(12)
La1 Ge3 13_556 3.2001(5)
La1 Ge3 13_455 3.2001(5)
La1 Ge3 13_456 3.2001(5)
La1 Ge3 13 3.2001(5)
La1 Ge3 . 3.3646(11)
La1 Ge3 1_554 3.3646(11)
La1 Li1 . 3.4944(6)
Ge1 Ge1 9_556 2.451(3)
Ge1 Li1 . 2.5146(7)
Ge1 Li1 1_556 2.5146(7)
Ge1 La1 1_556 3.1571(12)
Ge2 Li1 5 2.4188(6)
Ge2 Li1 5_455 2.4188(6)
Ge2 Ge2 9_565 2.423(3)
Ge2 La1 13_455 3.0975(10)
Ge2 La1 13 3.0975(10)
Ge3 Ge3 13_456 2.5936(16)
Ge3 Ge3 13_556 2.5936(16)
Ge3 La1 13_556 3.2001(5)
Ge3 La1 13_455 3.2001(5)
Ge3 La1 13 3.2001(5)
Ge3 La1 13_456 3.2001(5)
Ge3 La1 1_556 3.3646(11)
Li1 Ge2 13 2.4188(6)
Li1 Ge2 5_445 2.4188(6)
Li1 Ge2 13_455 2.4188(6)
Li1 Ge2 5_545 2.4188(6)
Li1 Ge1 9 2.5146(7)
Li1 Ge1 9_556 2.5146(7)
Li1 Ge1 1_554 2.5146(7)
Li1 La1 9 3.4944(6)
