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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 22/12/2005' _journal_date_recd_electronic 2007-09-19 _journal_date_accepted 2008-02-22 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2008 _journal_volume 64 _journal_issue 3 _journal_page_first 272 _journal_page_last 280 _journal_paper_doi https://doi.org/10.1107/S0108768108005119 _journal_paper_category FA _journal_coeditor_code CK5030 _publ_contact_author_name 'Christensen, Jeppe' _publ_contact_author_address ;Inorganic Chemistry Stockholm University 10691 Stockholm Sweden ; _publ_contact_author_email jeppe@inorg.su.se _publ_contact_author_fax '+46 (0)8 162434' _publ_contact_author_phone '+46 (0)8 152187' _publ_section_title ;Vacancy-ordering effects in AlB~2~-type ErGe~2-x~ (0.4 < x ≤ 0.5) ; loop_ _publ_author_name _publ_author_address 'Christensen, Jeppe' ;Inorganic Chemistry Stockholm University 10691 Stockholm Sweden ; 'Lidin, Sven' ;Inorganic Chemistry Stockholm University 10691 Stockholm Sweden ; 'Malaman, Bernard' ;Laboratorie de Chimie du Solide Mineral Universite de Nancy I Boite Postale 239 54506 Vandoeuvre les Nancy CEDEX France ; 'Venturini, Gerard' ;Laboratorie de Chimie du Solide Mineral Universite de Nancy I Boite Postale 239 54506 Vandoeuvre les Nancy CEDEX France ; data_I _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.188' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 565.9 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name X2/m(\a0\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9208(2) _cell_length_b 6.7547(4) _cell_length_c 4.0945(2) _cell_angle_alpha 90 _cell_angle_beta 89.811(4) _cell_angle_gamma 90 _cell_volume 108.439(13) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.40577(17) 0.00000 0.2205(3) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6635 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.766 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0304 _refine_ls_goodness_of_fit_all 3.99 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0495 _refine_ls_shift/su_mean 0.0040 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 91 0.0368 Sat1 '1st-order satellites' 145 0.0853 Sat2 '2nd-order satellites' 177 0.0882 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.180(3) 0.5 0.0149(19) Uiso d . 1 . . Er Er 0 0 0 0.0069(11) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.40576 0.22052 2 0.81153 0.44104 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.082(2) 0 Gey1 0 -0.051(5) Gez1 -0.005(3) 0 Gex2 0 0.054(4) Gey2 0.011(5) 0 Gez2 0 -0.014(5) Erx1 0 0 Ery1 0 0.0199(10) Erz1 0 0 Erx2 0 -0.011(3) Ery2 0 0 Erz2 0 0.017(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7971 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.66(5) 2.46(4) 2.58(4) Ge Ge . 7_556 yes 2.65(3) 2.34(3) 2.55(4) Ge Ge . 7_656 yes 2.65(3) 2.32(3) 2.55(4) Ge Er . . yes 3.44(3) 2.95(2) 3.08(2) Ge Er . 1_556 yes 3.55(3) 2.88(3) 3.06(2) Ge Er . 1_655 yes 3.55(3) 2.88(2) 3.06(2) Ge Er . 1_656 yes 3.44(3) 2.95(2) 3.08(2) Ge Er . 5_555 yes 3.18(6) 2.78(3) 3.03(3) Ge Er . 5_556 yes 3.18(6) 2.78(3) 3.03(3) data_II _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.188' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 565.94 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9206(2) _cell_length_b 6.7543(4) _cell_length_c 4.09383(19) _cell_angle_alpha 90 _cell_angle_beta 89.813(4) _cell_angle_gamma 90 _cell_volume 108.409(13) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.40612(16) 0.00000 0.2206(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6658 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.791 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0540 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0304 _refine_ls_goodness_of_fit_all 3.85 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0498 _refine_ls_shift/su_mean 0.0046 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 91 0.0354 Sat1 '1st-order satellites' 145 0.0724 Sat2 '2nd-order satellites' 176 0.0834 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.181(2) 0.5 0.0122(18) Uiso d . 1 . . Er Er 0 0 0 0.0066(10) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.40612 0.22059 2 0.81223 0.44117 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.084(2) 0 Gey1 0 -0.051(5) Gez1 -0.008(3) 0 Gex2 0 0.058(4) Gey2 0.010(4) 0 Gez2 0 -0.017(5) Erx1 0 0 Ery1 0 0.0206(9) Erz1 0 0 Erx2 0 -0.010(3) Ery2 0 0 Erz2 0 0.016(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7969 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.67(5) 2.46(4) 2.59(4) Ge Ge . 7_556 yes 2.67(3) 2.36(3) 2.56(3) Ge Ge . 7_656 yes 2.67(3) 2.34(3) 2.56(3) Ge Er . . yes 3.45(2) 2.93(2) 3.08(2) Ge Er . 1_556 yes 3.57(2) 2.86(2) 3.06(2) Ge Er . 1_655 yes 3.57(2) 2.86(2) 3.06(2) Ge Er . 1_656 yes 3.45(2) 2.93(2) 3.09(2) Ge Er . 5_555 yes 3.16(5) 2.79(3) 3.03(3) Ge Er . 5_556 yes 3.16(5) 2.78(3) 3.03(3) data_III _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.186' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 565.79 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.92030(18) _cell_length_b 6.7532(3) _cell_length_c 4.09406(16) _cell_angle_alpha 90 _cell_angle_beta 89.813(3) _cell_angle_gamma 90 _cell_volume 108.389(11) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.40712(13) 0.00000 0.22091(19) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6653 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.793 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0481 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_gt 0.0269 _refine_ls_wR_factor_ref 0.0269 _refine_ls_goodness_of_fit_all 3.88 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0465 _refine_ls_shift/su_mean 0.0073 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 91 0.0301 Sat1 '1st-order satellites' 145 0.0681 Sat2 '2nd-order satellites' 176 0.0730 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.181(2) 0.5 0.0151(17) Uiso d . 1 . . Er Er 0 0 0 0.0080(10) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.40712 0.22091 2 0.81425 0.44182 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.0844(19) 0 Gey1 0 -0.052(4) Gez1 -0.008(3) 0 Gex2 0 0.053(4) Gey2 0.010(4) 0 Gez2 0 -0.011(5) Erx1 0 0 Ery1 0 0.0208(8) Erz1 0 0 Erx2 0 -0.011(2) Ery2 0 0 Erz2 0 0.018(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7964 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.67(4) 2.44(4) 2.58(3) Ge Ge . 7_556 yes 2.65(2) 2.33(2) 2.56(3) Ge Ge . 7_656 yes 2.65(2) 2.31(2) 2.55(3) Ge Er . . yes 3.44(2) 2.93(2) 3.080(19) Ge Er . 1_556 yes 3.54(2) 2.88(2) 3.054(18) Ge Er . 1_655 yes 3.54(2) 2.88(2) 3.057(18) Ge Er . 1_656 yes 3.44(2) 2.93(2) 3.082(19) Ge Er . 5_555 yes 3.17(4) 2.80(2) 3.03(3) Ge Er . 5_556 yes 3.17(4) 2.80(2) 3.03(3) data_IV _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.182' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 565.50 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9198(2) _cell_length_b 6.7518(4) _cell_length_c 4.0941(2) _cell_angle_alpha 90 _cell_angle_beta 89.813(4) _cell_angle_gamma 90 _cell_volume 108.354(13) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.40890(17) 0.00000 0.2214(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6636 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.792 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurities present are ErGe1.83 and Er2O3 Parameters for these were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0625 _refine_ls_R_factor_gt 0.0612 _refine_ls_wR_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0362 _refine_ls_goodness_of_fit_all 4.01 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.4157 _refine_ls_shift/su_mean 0.0320 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 107 0.0393 Sat1 '1st-order satellites' 164 0.0909 Sat2 '2nd-order satellites' 202 0.0908 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.182(3) 0.5 0.015(2) Uiso d . 1 . . Er Er 0 0 0 0.0094(13) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.40890 0.22142 2 0.81780 0.44285 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.085(3) 0 Gey1 0 -0.053(6) Gez1 -0.010(4) 0 Gex2 0 0.053(5) Gey2 0.010(5) 0 Gez2 0 -0.011(6) Erx1 0 0 Ery1 0 0.0217(11) Erz1 0 0 Erx2 0 -0.012(3) Ery2 0 0 Erz2 0 0.016(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7955 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.69(5) 2.45(4) 2.60(4) Ge Ge . 7_556 yes 2.65(3) 2.32(3) 2.55(4) Ge Ge . 7_656 yes 2.65(3) 2.32(3) 2.56(4) Ge Er . . yes 3.45(3) 2.93(2) 3.08(2) Ge Er . 1_556 yes 3.54(3) 2.88(3) 3.06(2) Ge Er . 1_655 yes 3.54(3) 2.88(3) 3.06(2) Ge Er . 1_656 yes 3.45(3) 2.93(2) 3.08(2) Ge Er . 5_555 yes 3.16(5) 2.80(3) 3.03(3) Ge Er . 5_556 yes 3.16(5) 2.80(3) 3.03(3) data_V _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.171' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 564.70 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9183(2) _cell_length_b 6.7475(4) _cell_length_c 4.0932(2) _cell_angle_alpha 90 _cell_angle_beta 89.813(4) _cell_angle_gamma 90 _cell_volume 108.217(13) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.41484(17) 0.00000 0.2236(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6623 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.825 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurity present is Er2O3 Parameters for this were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0367 _refine_ls_goodness_of_fit_all 4.14 _refine_ls_number_parameters 41 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0921 _refine_ls_shift/su_mean 0.0150 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 107 0.0354 Sat1 '1st-order satellites' 164 0.0892 Sat2 '2nd-order satellites' 202 0.1013 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.178(3) 0.5 0.016(2) Uiso d . 1 . . Er Er 0 0 0 0.0098(13) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.41484 0.22361 2 0.82967 0.44721 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.082(3) 0 Gey1 0 -0.048(6) Gez1 -0.009(4) 0 Gex2 0 0.043(6) Gey2 0.015(6) 0 Gez2 0 -0.007(6) Erx1 0 0 Ery1 0 0.0221(12) Erz1 0 0 Erx2 0 -0.013(3) Ery2 0 0 Erz2 0 0.019(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7926 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.70(5) 2.42(4) 2.59(4) Ge Ge . 7_556 yes 2.62(3) 2.33(3) 2.55(3) Ge Ge . 7_656 yes 2.62(3) 2.29(3) 2.55(3) Ge Er . . yes 3.41(2) 2.94(2) 3.08(2) Ge Er . 1_556 yes 3.50(2) 2.90(2) 3.05(2) Ge Er . 1_655 yes 3.50(2) 2.90(2) 3.05(2) Ge Er . 1_656 yes 3.41(2) 2.94(2) 3.08(2) Ge Er . 5_555 yes 3.17(5) 2.83(3) 3.03(3) Ge Er . 5_556 yes 3.17(5) 2.83(3) 3.03(3) data_VI _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.14' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 562.45 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9142(2) _cell_length_b 6.7363(4) _cell_length_c 4.0917(2) _cell_angle_alpha 90 _cell_angle_beta 89.810(4) _cell_angle_gamma 90 _cell_volume 107.885(14) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.42980(16) 0.00000 0.2278(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6543 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 746 _exptl_absorpt_coefficient_mu 91.872 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurity present is Er2O3. Parameters for this were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0615 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0362 _refine_ls_goodness_of_fit_all 4.15 _refine_ls_number_parameters 42 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0499 _refine_ls_shift/su_mean 0.0099 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 106 0.0338 Sat1 '1st-order satellites' 161 0.0799 Sat2 '2nd-order satellites' 201 0.1092 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.176(4) 0.5 0.015(2) Uiso d . 1 . . Er Er 0 0 0 0.0079(14) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.42980 0.22783 2 0.85961 0.45567 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.079(3) 0 Gey1 0 -0.044(7) Gez1 -0.010(4) 0 Gex2 0 0.044(6) Gey2 0.020(6) 0 Gez2 0 -0.006(6) Erx1 0 0 Ery1 0 0.0216(12) Erz1 0 0 Erx2 0 -0.016(3) Ery2 0 0 Erz2 0 0.023(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7851 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.70(5) 2.39(4) 2.58(4) Ge Ge . 7_556 yes 2.63(3) 2.36(3) 2.55(4) Ge Ge . 7_656 yes 2.63(3) 2.35(3) 2.55(4) Ge Er . . yes 3.41(3) 2.92(3) 3.07(2) Ge Er . 1_556 yes 3.48(3) 2.89(2) 3.04(2) Ge Er . 1_655 yes 3.48(3) 2.89(2) 3.05(2) Ge Er . 1_656 yes 3.41(3) 2.92(3) 3.08(2) Ge Er . 5_555 yes 3.17(6) 2.84(3) 3.03(3) Ge Er . 5_556 yes 3.17(6) 2.84(3) 3.03(3) data_VII _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.125' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 561.36 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9117(2) _cell_length_b 6.7296(3) _cell_length_c 4.09129(19) _cell_angle_alpha 90 _cell_angle_beta 89.805(4) _cell_angle_gamma 90 _cell_volume 107.699(12) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.43766(14) 0.00000 0.23005(19) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6525 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.917 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Impurity present is Er2O3. Parameters for this were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_gt 0.0307 _refine_ls_wR_factor_ref 0.0308 _refine_ls_goodness_of_fit_all 3.97 _refine_ls_number_parameters 37 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0457 _refine_ls_shift/su_mean 0.0059 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 105 0.0314 Sat1 '1st-order satellites' 161 0.0816 Sat2 '2nd-order satellites' 202 0.1157 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.170(3) 0.5 0.0172(19) Uiso d . 1 . . Er Er 0 0 0 0.0109(12) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.43766 0.23005 2 0.87531 0.46010 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.077(2) 0 Gey1 0 -0.035(6) Gez1 -0.006(3) 0 Gex2 0 0.043(5) Gey2 0.027(5) 0 Gez2 0 -0.003(5) Erx1 0 0 Ery1 0 0.0204(11) Erz1 0 0 Erx2 0 -0.016(3) Ery2 0 0 Erz2 0 0.025(3) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7812 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.70(7) 2.20(6) 2.51(6) Ge Ge . 7_556 yes 2.63(5) 1.47(5) 2.53(5) Ge Ge . 7_656 yes 2.63(5) 1.47(5) 2.53(5) Ge Er . . yes 3.32(3) 2.93(4) 3.06(3) Ge Er . 1_556 yes 3.43(3) 2.88(3) 3.03(3) Ge Er . 1_655 yes 3.43(3) 2.88(3) 3.03(3) Ge Er . 1_656 yes 3.32(3) 2.93(4) 3.06(3) Ge Er . 5_555 yes 3.20(8) 2.87(3) 3.05(4) Ge Er . 5_556 yes 3.20(8) 2.87(3) 3.05(4) data_VIII _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3.122' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 561.15 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.9113(3) _cell_length_b 6.7290(5) _cell_length_c 4.0912(2) _cell_angle_alpha 90 _cell_angle_beta 89.805(5) _cell_angle_gamma 90 _cell_volume 107.674(16) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.43886(17) 0.00000 0.2302(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6511 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 91.915 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Second phase present is Er2Ge3. Parameters for this were refined. Impurity present is Er2O3 Parameters for this were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0318 _refine_ls_goodness_of_fit_all 3.79 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_number_constraints 8 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0486 _refine_ls_shift/su_mean 0.0070 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 105 0.0305 Sat1 '1st-order satellites' 161 0.0808 Sat2 '2nd-order satellites' 202 0.1052 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.167(3) 0.5 0.0139(16) Uiso d . 1 . . Er Er 0 0 0 0.0094(9) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.43886 0.23024 2 0.87771 0.46048 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.079(2) 0 Gey1 0 -0.032(6) Gez1 -0.008(3) 0 Gex2 0 0.044(5) Gey2 0.033(5) 0 Gez2 0 -0.006(5) Erx1 0 0 Ery1 0 0.0221(10) Erz1 0 0 Erx2 0 -0.018(3) Ery2 0 0 Erz2 0 0.030(2) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.7806 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.72(7) 2.18(6) 2.51(6) Ge Ge . 7_556 yes 2.63(4) 1.50(5) 2.53(5) Ge Ge . 7_656 yes 2.63(4) 1.50(5) 2.53(5) Ge Er . . yes 3.36(3) 2.88(4) 3.06(3) Ge Er . 1_556 yes 3.40(4) 2.86(3) 3.03(3) Ge Er . 1_655 yes 3.40(4) 2.86(3) 3.03(3) Ge Er . 1_656 yes 3.36(3) 2.88(4) 3.06(3) Ge Er . 5_555 yes 3.20(8) 2.91(4) 3.05(4) Ge Er . 5_556 yes 3.20(8) 2.91(4) 3.06(4) data_IX _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Er2 Ge3' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 552.29 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/m(\a0\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,1/2-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,1/2+x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2+x2,-x3,-x4 7 1/2-x1,1/2-x2,-x3,1/2-x4 8 1/2+x1,1/2-x2,x3,x4 _cell_length_a 3.8901(10) _cell_length_b 6.6544(11) _cell_length_c 4.0980(8) _cell_angle_alpha 90 _cell_angle_beta 89.74(2) _cell_angle_gamma 90 _cell_volume 106.081(15) _cell_formula_units_Z 2 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.50000 0.00000 0.25000 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 8.6425 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 92.354 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_special_details ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type "PANalytical X'pert PRO" _refine_special_details ; Presented phase is a minority phase. The main phase is Er2Ge3.122 Impurity present is Er2O3 Parameters for this were not refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0318 _refine_ls_goodness_of_fit_all 3.79 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_number_constraints 8 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.0486 _refine_ls_shift/su_mean 0.0070 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 102 0.0405 Sat1 '1st-order satellites' 162 0.1000 Sat2 '2nd-order satellites' 194 0.0998 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Er -9.437 3.938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ge -1.089 0.886 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' 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_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge Ge 0.5 0.166775 0.5 0.0139(16) Uiso d . 1 . . Er Er 0 0 0 0.0094(9) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.49998 0.25000 2 0.99996 0.50000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Gex1 Ge x 1 Gey1 Ge y 1 Gez1 Ge z 1 Gex2 Ge x 2 Gey2 Ge y 2 Gez2 Ge z 2 Erx1 Er x 1 Ery1 Er y 1 Erz1 Er z 1 Erx2 Er x 2 Ery2 Er y 2 Erz2 Er z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex1 -0.079(2) 0 Gey1 0 -0.032(6) Gez1 -0.008(3) 0 Gex2 0 0.044(5) Gey2 0.033(5) 0 Gez2 0 -0.006(5) Erx1 0 0 Ery1 0 0.0221(10) Erz1 0 0 Erx2 0 -0.018(3) Ery2 0 0 Erz2 0 0.030(2) loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ge 0.25 0.75 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Ge Ge . 3_656 yes 2.72(7) 2.18(6) 2.51(6) Ge Ge . 7_556 yes 2.63(4) 1.50(5) 2.53(5) Ge Ge . 7_656 yes 2.63(4) 1.50(5) 2.53(5) Ge Er . . yes 3.36(3) 2.88(4) 3.06(3) Ge Er . 1_556 yes 3.40(4) 2.86(3) 3.03(3) Ge Er . 1_655 yes 3.40(4) 2.86(3) 3.03(3) Ge Er . 1_656 yes 3.36(3) 2.88(4) 3.06(3) Ge Er . 5_555 yes 3.20(8) 2.91(4) 3.05(4) Ge Er . 5_556 yes 3.20(8) 2.91(4) 3.06(4)