#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100723.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_2100723 loop_ _publ_author_name 'Toebbens, Daniel M.' 'Kahlenberg, Volker' 'Gspan, Christian' 'Kothleitner, Gerhard' _publ_contact_author_address ;Institute of Mineralogy and Petrography University of Innsbruck A-6020 Innsbruck Austria ; _publ_contact_author_email daniel.toebbens@gmx.de _publ_contact_author_fax '+43 512 507-2926' _publ_contact_author_name 'Daniel M. Toebbens' _publ_contact_author_phone '+43 512 507-5532' _publ_section_title ; Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO~3~) ; _journal_coeditor_code WS5051 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1002 _journal_page_last 1009 _journal_paper_doi 10.1107/S0108768106039140 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'Ge3 O9, 3(Ba)' _chemical_formula_structural 'Ba3 (Ge3 O9)' _chemical_formula_sum 'Ba Ge O3' _chemical_formula_weight 257.94 _chemical_name_common bariummetagermanate _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00000 _cell_angle_beta 112.2783(7) _cell_angle_gamma 90.00000 _cell_formula_units_Z 12 _cell_length_a 13.18949(15) _cell_length_b 7.62045(5) _cell_length_c 11.71698(9) _cell_measurement_temperature 299 _cell_volume 1089.763(17) _computing_data_collection 'STOE WinXPow' _computing_structure_refinement FULLPROF _computing_structure_solution intuitive _diffrn_ambient_temperature 299 _diffrn_measurement_device_type 'STOE STADI MP' _diffrn_measurement_method 'profile data from \q/2\q scans' _diffrn_radiation_monochromator 'asymmetric Ge(111)' _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 5.8 _exptl_absorpt_correction_type 'empirical from beam loss' _refine_ls_goodness_of_fit_all 1.83 _refine_ls_number_parameters 62 _refine_ls_number_reflns 942 _refine_ls_number_restraints 12 _cod_data_source_file ws5051.cif _cod_data_source_block BaGeO3 _cod_original_cell_volume 1089.762(17) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2100723 _cod_database_fobs_code 2100723 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 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_occupancy Ba+2 Ba1 0.0838(3) 0.2521(4) 0.5001(6) 0.0093(2) Uiso 1.00000 Ba+2 Ba2 0.25000 0.25000 0.00000 0.0093(2) Uiso 1.00000 Ge+4 Ge1 0.6592(5) 0.8371(7) 0.2505(5) 0.0093(2) Uiso 0.50000 Ge+4 Ge2 0.7953(5) 0.4653(8) 0.2508(5) 0.0093(2) Uiso 0.50000 Ge+4 Ge3 0.5429(4) 0.4497(7) 0.2508(5) 0.0093(2) Uiso 0.50000 O-2 O1 0.5593(15) 0.6811(11) 0.249(3) 0.0093(2) Uiso 0.50000 O-2 O2 0.7634(16) 0.6927(12) 0.247(3) 0.0093(2) Uiso 0.50000 O-2 O3 0.670(2) 0.3739(17) 0.251(6) 0.0093(2) Uiso 0.50000 O-2 O4 0.6051(13) 0.934(2) 0.1082(7) 0.0093(2) Uiso 1.00000 O-2 O5 0.6999(16) 0.937(2) 0.3920(7) 0.0093(2) Uiso 1.00000 O-2 O6 0.4572(12) 0.404(3) 0.1055(7) 0.0093(2) Uiso 1.00000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba+2 -1.33400 8.46000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 Ge+4 -1.16300 0.88600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 O-2 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 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 _geom_angle_publ_flag O1 Ge1 O2 . . 99.38 yes O1 Ge1 O4 . . 104.10 yes O1 Ge1 O5 . . 105.66 yes O2 Ge1 O4 . . 106.56 yes O2 Ge1 O5 . . 109.66 yes O4 Ge1 O5 . . 127.76 yes O2 Ge2 O3 . . 99.73 yes O2 Ge2 O4 . 6_545 104.54 yes O2 Ge2 O5 . 6_545 101.16 yes O3 Ge2 O4 . 6_545 108.38 yes O3 Ge2 O5 . 6_545 109.31 yes O4 Ge2 O5 6_545 6_545 129.31 yes O1 Ge3 O3 . . 101.76 yes O1 Ge3 O6 . . 103.22 yes O1 Ge3 O6 . 2_555 105.11 yes O3 Ge3 O6 . . 101.98 yes O3 Ge3 O6 . 2_555 106.44 yes O6 Ge3 O6 . 2_555 134.25 yes Ge1 O1 Ge3 . . 139.51 yes Ge1 O2 Ge2 . . 141.40 yes Ge2 O3 Ge3 . . 138.11 yes Ge1 O4 Ge2 . 6_555 39.47 yes Ge1 O5 Ge2 . 6_555 39.19 yes Ge3 O6 Ge3 . 2_555 38.59 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ge1 O1 . 1.7685 yes Ge1 O2 . 1.7734 yes Ge1 O4 . 1.7110 yes Ge1 O5 . 1.7166 yes Ge2 O2 . 1.7800 yes Ge2 O3 . 1.7950 yes Ge2 O4 6_545 1.6936 yes Ge2 O5 6_545 1.7118 yes Ge3 O1 . 1.7778 yes Ge3 O3 . 1.7714 yes Ge3 O6 . 1.6849 yes Ge3 O6 2_555 1.7197 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O2 Ge1 O1 Ge3 . . . 3.32 no O4 Ge1 O1 Ge3 . . . 113.15 no O5 Ge1 O1 Ge3 . . . -110.28 no O1 Ge1 O2 Ge2 . . . -4.44 no O4 Ge1 O2 Ge2 . . . -112.30 no O5 Ge1 O2 Ge2 . . . 106.02 no O1 Ge1 O4 Ge2 . . 6_555 164.67 no O2 Ge1 O4 Ge2 . . 6_555 -90.85 no O5 Ge1 O4 Ge2 . . 6_555 41.54 no O1 Ge1 O5 Ge2 . . 6_555 -163.79 no O2 Ge1 O5 Ge2 . . 6_555 89.96 no O4 Ge1 O5 Ge2 . . 6_555 -41.30 no O3 Ge2 O2 Ge1 . . . 3.54 no O4 Ge2 O2 Ge1 6_545 . . -108.48 no O5 Ge2 O2 Ge1 6_545 . . 115.61 no O2 Ge2 O3 Ge3 . . . -0.78 no O4 Ge2 O3 Ge3 6_545 . . 108.21 no O5 Ge2 O3 Ge3 6_545 . . -106.33 no O2 Ge2 O4 Ge1 . 6_545 6_545 -160.88 no O3 Ge2 O4 Ge1 . 6_545 6_545 93.45 no O2 Ge2 O5 Ge1 . 6_545 6_545 162.43 no O3 Ge2 O5 Ge1 . 6_545 6_545 -93.00 no O3 Ge3 O1 Ge1 . . . -1.94 no O6 Ge3 O1 Ge1 . . . -107.40 no O6 Ge3 O1 Ge1 2_555 . . 108.90 no O1 Ge3 O3 Ge2 . . . 0.26 no O6 Ge3 O3 Ge2 . . . 106.70 no O6 Ge3 O3 Ge2 2_555 . . -109.55 no O1 Ge3 O6 Ge3 . . 2_555 -93.54 no O3 Ge3 O6 Ge3 . . 2_555 161.16 no O6 Ge3 O6 Ge3 2_555 . 2_555 33.53 no O1 Ge3 O6 Ge3 . 2_555 2_555 92.11 no O3 Ge3 O6 Ge3 . 2_555 2_555 -160.44 no O6 Ge3 O6 Ge3 . 2_555 2_555 -34.31 no