#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/52/2205203.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_2205203 loop_ _publ_author_name 'Hern\'andez-P\'erez, Jos\'e Apuleyo' 'Villafuerte-Castrej\'on, Mar\'ia-Elena' 'Bucio, Lauro' _publ_section_title ; Eu~1.8~La~0.2~BaZnO~5~: a Rietveld refinement using X-ray powder diffraction ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i23 _journal_page_last i25 _journal_paper_doi 10.1107/S1600536805002886 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Eu1.8 La0.2 Ba Zn O5' _chemical_formula_structural 'Ba Eu1.8 La0.2 Zn O5' _chemical_formula_sum 'Ba Eu1.8 La0.2 O5 Zn' _chemical_formula_weight 584.026 _chemical_name_systematic ; europium lanthanum barium zinc oxide ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 7.19520(10) _cell_length_b 12.5720(2) _cell_length_c 5.80350(10) _cell_measurement_temperature 300 _cell_volume 524.973(14) _computing_cell_refinement 'Please provide details' _computing_data_collection 'DIFFRAC/AT (Siemens, 1993)' _computing_molecular_graphics 'ATOMS (Dowty, 2000)' _computing_publication_material ATOMS _computing_structure_refinement 'FULLPROF (Rodr\'iguez-Carvajal, 1990)' _computing_structure_solution 'Please provide details' _diffrn_ambient_temperature 300 _diffrn_measurement_device_type 'Siemens D5000' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54175 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _exptl_absorpt_coefficient_mu 226.2 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 7.40(10) _exptl_crystal_F_000 1003.2 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.67 _refine_ls_number_parameters 34 _refine_ls_number_reflns 791 _refine_ls_number_restraints 0 _refine_ls_structure_factor_coef Inet _cod_data_source_file br6178.cif _cod_data_source_block I _cod_original_cell_volume 524.970(10) _cod_database_code 2205203 _cod_database_fobs_code 2205203 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x,-y,z+1/2 -x,-y,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,z+1/2 x,y,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy Eu1 0.1163(3) 0.29211(14) 0.25000 0.0035(5) 1.0 Eu2 0.3975(3) 0.07426(15) 0.25000 0.0014(5) 0.8 La 0.3975(3) 0.07426(15) 0.25000 0.0014(5) 0.2 Ba 0.9268(3) 0.90100(14) 0.25000 0.0019(5) 1.0 Zn 0.6846(6) 0.6500(3) 0.25000 0.0150(10) 1.0 O1 0.156(2) 0.4235(12) -0.016(2) 0.014(2) 1.0 O2 0.362(2) 0.2315(10) 0.489(2) 0.014(2) 1.0 O3 0.088(3) 0.1018(14) 0.25000 0.014(2) 1.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Eu Eu3+ -7.71800 11.27600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La3+ -1.71600 9.03600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba2+ -1.33400 8.46000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn2+ -1.61200 0.67800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O2 O2- 0.0470 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Eu1 O1 1_555 2.28(2) yes Eu1 O1 8_555 2.28(2) yes Eu1 O2 1_555 2.370(10) yes Eu1 O2 2_456 2.390(10) yes Eu1 O2 7_454 2.390(10) yes Eu1 O2 8_555 2.370(10) yes Eu1 O3 1_555 2.40(2) yes La O1 2_555 2.310(10) yes La O1 3_545 2.47(2) yes La O1 6_545 2.47(2) yes La O1 7_555 2.310(10) yes La O2 1_555 2.430(10) yes La O2 8_555 2.430(10) yes La O3 1_555 2.25(2) yes Ba O1 2_565 3.240(10) yes Ba O1 3_655 3.380(10) yes Ba O1 6_655 3.380(10) yes Ba O1 7_565 3.240(10) yes Ba O2 3_655 2.960(10) yes Ba O2 4_664 3.070(10) yes Ba O2 5_666 3.070(10) yes Ba O2 6_655 2.960(10) yes Ba O3 1_665 2.78(2) yes Ba O3 4_664 2.9040(10) yes Ba O3 4_665 2.9040(10) yes Zn O1 4_665 2.000(10) yes Zn O1 5_665 2.000(10) yes Zn O2 4_664 2.150(10) yes Zn O2 5_666 2.150(10) yes Zn O3 3_555 2.05(2) yes