#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/15/2101545.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_2101545 loop_ _publ_author_name 'Hsu, Rebekah M.' 'Maslen, Edward N.' 'Ishizawa, Nobuo' _publ_contact_author ; Rebekah Hsu Crystallography Centre University of Western Australia Nedlands, WA 6907 Australia ; _publ_contact_author_email rh@crystal.uwa.edu.au _publ_contact_author_fax 619_380_1118 _publ_contact_author_phone 619_380_2727 _publ_section_title ; A synchrotron X-ray study of the electron density in Y~2~BaCuO~5~ ; _journal_date_accepted 96-01-03 _journal_date_recd_electronic 95-07-17 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 569 _journal_page_last 575 _journal_paper_category FA _journal_volume 52 _journal_year 1996 _chemical_formula_analytical Y2BaCuO5 _chemical_formula_sum 'Ba Cu O5 Y2' _chemical_formula_weight 458.68 _chemical_name_systematic ; diyttrium_barium_copper(II)_pentoxide ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method from_xtal_archive_file_using_CIFIO _cell_angle_alpha 90.000(7) _cell_angle_beta 90.000(5) _cell_angle_gamma 90.000(7) _cell_formula_units_Z 4 _cell_length_a 12.1793(7) _cell_length_b 5.6591(5) _cell_length_c 7.1323(4) _cell_measurement_reflns_used 6 _cell_measurement_temperature 293 _cell_measurement_theta_max 52.668 _cell_measurement_theta_min 39.510 _cell_volume 491.59(6) _computing_data_reduction xtal_DIFDAT_SORTRF_ABSORB_ADDREF _computing_molecular_graphics xtal _computing_publication_material xtal_BONDLA_CIFIO _computing_structure_refinement xtal_CRYLSQ _computing_structure_solution xtal _diffrn_ambient_temperature 293 _diffrn_measurement_device Tsukuba _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator Si(111) _diffrn_radiation_source synchrotron _diffrn_radiation_type xray_wiggler _diffrn_radiation_wavelength 0.90000(10) _diffrn_reflns_av_R_equivalents .032 _diffrn_reflns_av_sigmaI/netI .014 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 16154 _diffrn_reflns_reduction_process equatorial_monochr_Lp _diffrn_reflns_theta_max 64.95 _diffrn_reflns_theta_min 4.19 _diffrn_standards_decay_% 10 _diffrn_standards_interval_count 100 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 28.893 _exptl_absorpt_correction_T_max 0.83 _exptl_absorpt_correction_T_min 0.55 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Alcock_analytical _exptl_crystal_colour green _exptl_crystal_density_diffrn 6.197 _exptl_crystal_description needle-like _exptl_crystal_F_000 812 _exptl_crystal_size_max 0.0518(3) _exptl_crystal_size_mid 0.0095(3) _exptl_crystal_size_min 0.0034(3) _refine_diff_density_max 1.504 _refine_diff_density_min -5.234 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 _refine_ls_extinction_coef .00000 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 3.087 _refine_ls_goodness_of_fit_obs 3.092 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 49 _refine_ls_number_reflns 2225 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .02 _refine_ls_R_factor_obs .02 _refine_ls_shift/esd_max .00001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all .02 _refine_ls_wR_factor_obs .02 _reflns_number_observed 2225 _reflns_number_total 2415 _reflns_observed_criterion F>\s(F) _[local]_cod_data_source_file as0699.cif _[local]_cod_data_source_block Y2BaCuO5 _[local]_cod_cif_authors_sg_H-M Pnma _[local]_cod_cif_authors_sg_Hall -P_2ac_2n _[local]_cod_chemical_formula_sum_orig 'Y2 Ba Cu O5' _cod_database_code 2101545 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,1/2+z +x,1/2-y,+z loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 16 0 0 0 8 0 0 0 10 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -.062988 3.45 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cu .122986 1.943 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Y -1.346 .776001 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O .018005 .01001 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Y1 .573883(17) .75000 1.10416(3) .00371(7) Uani Y2 .788235(17) .75000 .38365(3) .00366(7) Uani Ba .904826(12) .75000 -.06980(2) .00684(5) Uani Cu .65941(2) .75000 .71268(4) .00426(10) Uani O1 .56746(10) .5072(2) .83449(18) .0060(4) Uani O2 .77237(11) .5044(2) .64376(18) .0072(5) Uani O3 .60044(14) .75000 .4199(2) .0067(6) Uani loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Y1 .00351(6) .00408(7) .00352(6) .00000 -.00007(5) .00000 Y2 .00339(6) .00393(7) .00365(6) .00000 -.00003(5) .00000 Ba .00599(4) .00638(5) .00816(5) .00000 -.00088(4) .00000 Cu .00438(9) .00397(9) .00442(9) .00000 .00112(7) .00000 O1 .0052(4) .0051(4) .0077(4) -.0006(3) .0007(3) .0007(3) O2 .0078(4) .0064(4) .0075(4) .0025(3) .0023(3) .0023(3) O3 .0053(5) .0101(7) .0047(5) .00000 .0001(4) .00000 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_distance Y1 Y2 1_554 . 3.2846(4) Y1 Ba 1_554 2_675 3.6717(3) Y1 Cu 1_554 1_554 2.9801(4) Y1 O1 1_554 1_554 2.3651(13) Y1 O2 1_554 2_664 2.3791(14) Y1 O3 1_554 . 2.2750(18) Y1 Ba 1_554 2_665 3.6717(3) Y1 O1 1_554 4_656 2.2964(13) Y1 O1 1_554 5_666 2.2964(13) Y1 O1 1_554 8_564 2.3651(13) Y1 O2 1_554 7_654 2.3791(14) Y2 Ba . 2_675 3.6939(3) Y2 O2 . 2_664 2.3549(14) Y2 O3 . . 2.3018(18) Y2 Ba . 2_665 3.6939(3) Y2 Cu . . 2.8230(4) Y2 O1 . 2_664 2.3087(13) Y2 O2 . . 2.3260(14) Y2 Ba . . 3.5321(3) Y2 O1 . 7_654 2.3087(13) Y2 O2 . 8_565 2.3260(14) Y2 O2 . 7_654 2.3549(14) Ba O3 2_675 . 2.8312(3) Ba O3 2_675 1_565 2.8312(3) Ba Ba 2_675 3_465 3.7911(3) Ba Cu 2_675 4_656 3.2639(4) Ba Ba 2_675 3_475 3.7911(3) Ba O3 2_675 4_656 2.6113(18) Cu O1 1_554 1_554 1.9741(13) Cu O2 1_554 1_554 2.0162(14) Cu O2 1_554 8_564 2.0162(14) Cu O1 1_554 8_564 1.9741(13) loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Y1 Y1 5.6591(6) 1_554 1_564 Y1 Y1 3.6678(3) 1_554 4_646 Y1 Y1 3.6678(3) 1_554 4_656 Y1 Y1 5.6591(6) 1_554 1_544 Y1 Y2 3.6469(3) 1_554 2_674 Y1 Y2 3.6469(3) 1_554 2_664 Y1 Y2 3.4801(4) 1_554 3_465 Y1 Y2 5.7640(4) 1_554 1_554 Y1 Ba 5.5839(4) 1_554 2_664 Y1 Ba 6.4853(4) 1_554 4_655 Y1 Ba 4.2173(4) 1_554 . Y1 Ba 5.5839(4) 1_554 2_674 Y1 Ba 6.4853(4) 1_554 4_645 Y1 Ba 4.3318(4) 1_554 3_464 Y1 Ba 3.9076(3) 1_554 3_465 Y1 Cu 4.2174(4) 1_554 4_646 Y1 Cu 5.5307(5) 1_554 3_465 Y1 Cu 4.3769(4) 1_554 2_664 Y1 Cu 4.3769(4) 1_554 2_674 Y1 Cu 4.2174(4) 1_554 4_656 Y1 Cu 4.4635(5) 1_554 . Y1 O1 4.8885(13) 1_554 7_654 Y1 O1 4.5636(14) 1_554 4_646 Y1 O1 4.6975(14) 1_554 1_564 Y1 O1 4.8885(13) 1_554 2_664 Y1 O1 4.5636(14) 1_554 5_676 Y1 O1 4.6975(14) 1_554 8_554 Y1 O2 4.7525(13) 1_554 8_565 Y1 O2 4.7525(13) 1_554 . Y1 O2 4.8051(14) 1_554 4_656 Y1 O2 4.8051(14) 1_554 5_666 Y1 O2 4.3078(13) 1_554 1_554 Y1 O2 4.6247(14) 1_554 7_644 Y1 O2 4.3062(14) 1_554 6_455 Y1 O2 4.3078(13) 1_554 8_564 Y1 O2 4.3062(14) 1_554 3_465 Y1 O2 4.6247(14) 1_554 2_674 Y1 O3 5.0465(15) 1_554 2_664 Y1 O3 4.9028(15) 1_554 4_656 Y1 O3 4.9028(15) 1_554 4_646 Y1 O3 5.1462(15) 1_554 4_655 Y1 O3 5.0465(15) 1_554 2_674 Y1 O3 4.8911(18) 1_554 1_554 Y1 O3 5.1462(15) 1_554 4_645 Y2 Y2 4.6466(4) . 2_674 Y2 Y2 4.6466(4) . 2_665 Y2 Y2 5.6591(6) . 1_565 Y2 Y2 4.6466(4) . 2_664 Y2 Y2 5.6591(6) . 1_545 Y2 Y2 6.1131(4) . 4_746 Y2 Y2 4.6466(4) . 2_675 Y2 Y2 6.1131(4) . 4_756 Y2 Ba 4.1488(4) . 1_556 Y2 Ba 4.8547(4) . 3_465 Y2 Ba 5.1954(3) . 4_745 Y2 Ba 5.1954(3) . 4_755 Y2 Cu 5.3596(5) . 3_566 Y2 Cu 5.0361(5) . 1_554 Y2 Cu 3.1464(3) . 2_664 Y2 Cu 3.1464(3) . 2_674 Y2 O1 4.1828(13) . 3_566 Y2 O1 4.1828(13) . 6_556 Y2 O1 4.4111(13) . 8_565 Y2 O1 4.5698(14) . 7_644 Y2 O1 4.8277(13) . 4_656 Y2 O1 4.8277(13) . 5_666 Y2 O1 4.9456(13) . 1_554 Y2 O1 4.4111(13) . . Y2 O1 4.9456(13) . 8_564 Y2 O1 4.5698(14) . 2_674 Y2 O2 4.6123(14) . 7_644 Y2 O2 4.6123(14) . 2_674 Y2 O2 4.6592(14) . 8 Y2 O2 4.6592(14) . 1_565 Y2 O3 4.5591(14) . 2_674 Y2 O3 4.5591(14) . 2_664 Y2 O3 4.9470(15) . 2_665 Y2 O3 4.3755(18) . 3_565 Y2 O3 4.9470(15) . 2_675 Ba Ba 5.6591(6) 2_675 2_685 Ba Ba 5.9115(3) 2_675 . Ba Ba 6.6099(4) 2_675 4_655 Ba Ba 5.9115(3) 2_675 1_566 Ba Ba 6.6099(4) 2_675 4_755 Ba Ba 5.9115(3) 2_675 1_556 Ba Ba 5.6591(6) 2_675 2_665 Ba Ba 5.9115(3) 2_675 1_565 Ba Cu 5.8998(4) 2_675 1_564 Ba Cu 5.8998(4) 2_675 1_554 Ba Cu 3.5606(3) 2_675 . Ba Cu 3.3676(4) 2_675 2_674 Ba Cu 3.5606(3) 2_675 1_565 Ba O1 5.1088(14) 2_675 8_575 Ba O1 4.5038(13) 2_675 8_564 Ba O1 4.5038(13) 2_675 1_564 Ba O1 4.3859(13) 2_675 2_674 Ba O1 3.0620(13) 2_675 5_676 Ba O1 5.0842(14) 2_675 4_666 Ba O1 3.2476(13) 2_675 8_565 Ba O1 3.0620(13) 2_675 4_656 Ba O1 4.3859(13) 2_675 7_654 Ba O1 5.1088(14) 2_675 . Ba O1 3.2476(13) 2_675 1_565 Ba O1 5.0842(14) 2_675 5_666 Ba O2 2.9508(13) 2_675 7_654 Ba O2 5.1735(14) 2_675 3_466 Ba O2 3.0084(14) 2_675 8_565 Ba O2 2.9508(13) 2_675 2_674 Ba O2 4.7167(14) 2_675 5_676 Ba O2 5.0005(14) 2_675 2_664 Ba O2 5.5168(13) 2_675 2_675 Ba O2 4.9778(14) 2_675 8_575 Ba O2 4.9778(14) 2_675 . Ba O2 3.0084(14) 2_675 1_565 Ba O2 5.1735(14) 2_675 6_466 Ba O2 5.5168(13) 2_675 7_655 Ba O2 5.0005(14) 2_675 7_664 Ba O2 4.7167(14) 2_675 4_656 Ba O3 5.1953(18) 2_675 2_674 Ba O3 5.0933(18) 2_675 2_675 Cu Cu 5.0590(4) 1_554 2_674 Cu Cu 5.0590(4) 1_554 2_664 Cu Cu 5.0590(4) 1_554 2_673 Cu Cu 5.0590(4) 1_554 2_663 Cu O1 4.4927(13) 1_554 5_666 Cu O1 4.5232(13) 1_554 2_663 Cu O1 4.5232(13) 1_554 7_653 Cu O1 4.5133(14) 1_554 8_554 Cu O1 4.4927(13) 1_554 4_656 Cu O1 4.5133(14) 1_554 1_564 Cu O2 4.3851(14) 1_554 7_653 Cu O2 3.4953(14) 1_554 7_654 Cu O2 4.5125(14) 1_554 8_554 Cu O2 4.3851(14) 1_554 2_663 Cu O2 4.5125(14) 1_554 1_564 Cu O2 3.4953(14) 1_554 2_664 Cu O3 4.3296(14) 1_554 2_664 Cu O3 4.3492(14) 1_554 4_655 Cu O3 4.3492(14) 1_554 4_645 Cu O3 4.3296(14) 1_554 2_674 Cu O3 2.2084(18) 1_554 1_554 O1 O1 2.7483(19) 1_554 8_564 O1 O1 4.0350(19) 1_554 4_646 O1 O1 2.8778(18) 1_554 5_666 O1 O1 4.0350(19) 1_554 4_656 O1 O1 2.9108(19) 1_554 8_554 O1 O2 4.0945(19) 1_554 7_644 O1 O2 3.5976(18) 1_554 6_455 O1 O2 4.0731(19) 1_554 7_654 O1 O2 2.8422(18) 1_554 1_554 O1 O2 3.9644(19) 1_554 8_564 O1 O2 2.9454(18) 1_554 2_664 O1 O2 4.0572(19) 1_554 8_554 O1 O3 4.342(3) 1_554 2_664 O1 O3 3.285(3) 1_554 1_554 O1 O3 3.097(2) 1_554 4_645 O2 O2 3.6079(18) 2_664 . O2 O2 2.779(2) 2_664 7_644 O2 O2 3.6079(18) 2_664 1_554 O2 O2 2.880(2) 2_664 7_654 O2 O3 2.977(2) 2_664 2_664 O2 O3 2.890(2) 2_664 . O3 O3 3.9112(17) . 4_656 O3 O3 3.9112(17) . 4_646 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_2 _geom_angle_site_symmetry_3 _geom_angle Y2 Y1 Ba . 1_554 2_675 63.864(6) Y2 Y1 Cu . 1_554 1_554 106.905(10) Y2 Y1 O1 . 1_554 1_554 121.32(4) Y2 Y1 O2 . 1_554 2_664 45.76(4) Y2 Y1 O3 . 1_554 . 44.46(5) Y2 Y1 Ba . 1_554 2_665 63.864(6) Y2 Y1 O1 . 1_554 4_656 118.70(4) Y2 Y1 O1 . 1_554 5_666 118.70(4) Y2 Y1 O1 . 1_554 8_564 121.32(4) Y2 Y1 O2 . 1_554 7_654 45.76(4) Ba Y1 Cu 2_675 1_554 1_554 124.660(6) Ba Y1 O1 2_675 1_554 1_554 164.83(4) Ba Y1 O2 2_675 1_554 2_664 109.61(4) Ba Y1 O3 2_675 1_554 . 50.435(6) Ba Y1 Ba 2_675 1_554 2_665 100.823(9) Ba Y1 O1 2_675 1_554 4_656 56.21(4) Ba Y1 O1 2_675 1_554 5_666 114.88(4) Ba Y1 O1 2_675 1_554 8_564 93.99(4) Ba Y1 O2 2_675 1_554 7_654 53.33(4) Cu Y1 O1 1_554 1_554 1_554 41.38(4) Cu Y1 O2 1_554 1_554 2_664 80.57(4) Cu Y1 O3 1_554 1_554 . 151.37(5) Cu Y1 Ba 1_554 1_554 2_665 124.660(7) Cu Y1 O1 1_554 1_554 4_656 116.14(4) Cu Y1 O1 1_554 1_554 5_666 116.14(4) Cu Y1 O1 1_554 1_554 8_564 41.38(4) Cu Y1 O2 1_554 1_554 7_654 80.57(4) O1 Y1 O2 1_554 1_554 2_664 76.76(5) O1 Y1 O3 1_554 1_554 . 144.06(4) O1 Y1 Ba 1_554 1_554 2_665 93.99(4) O1 Y1 O1 1_554 1_554 4_656 119.90(5) O1 Y1 O1 1_554 1_554 5_666 76.23(5) O1 Y1 O1 1_554 1_554 8_564 71.04(5) O1 Y1 O2 1_554 1_554 7_654 118.31(5) O2 Y1 O3 2_664 1_554 . 76.74(5) O2 Y1 Ba 2_664 1_554 2_665 53.33(4) O2 Y1 O1 2_664 1_554 4_656 162.00(5) O2 Y1 O1 2_664 1_554 5_666 100.60(5) O2 Y1 O1 2_664 1_554 8_564 118.31(5) O2 Y1 O2 2_664 1_554 7_654 74.49(5) O3 Y1 Ba . 1_554 2_665 50.435(6) O3 Y1 O1 . 1_554 4_656 85.29(5) O3 Y1 O1 . 1_554 5_666 85.29(5) O3 Y1 O1 . 1_554 8_564 144.06(4) O3 Y1 O2 . 1_554 7_654 76.74(5) Ba Y1 O1 2_665 1_554 4_656 114.88(4) Ba Y1 O1 2_665 1_554 5_666 56.21(4) Ba Y1 O1 2_665 1_554 8_564 164.83(4) Ba Y1 O2 2_665 1_554 7_654 109.61(4) O1 Y1 O1 4_656 1_554 5_666 78.66(5) O1 Y1 O1 4_656 1_554 8_564 76.23(5) O1 Y1 O2 4_656 1_554 7_654 100.60(5) O1 Y1 O1 5_666 1_554 8_564 119.90(5) O1 Y1 O2 5_666 1_554 7_654 162.00(5) O1 Y1 O2 8_564 1_554 7_654 76.76(5) Y1 Y2 Ba 1_554 . 2_675 63.170(6) Y1 Y2 O2 1_554 . 2_664 46.37(4) Y1 Y2 O3 1_554 . . 43.81(5) Y1 Y2 Ba 1_554 . 2_665 63.170(7) Y1 Y2 Cu 1_554 . . 93.600(11) Y1 Y2 O1 1_554 . 2_664 120.86(4) Y1 Y2 O2 1_554 . . 114.71(4) Y1 Y2 Ba 1_554 . . 76.341(8) Y1 Y2 O1 1_554 . 7_654 120.86(4) Y1 Y2 O2 1_554 . 8_565 114.71(4) Y1 Y2 O2 1_554 . 7_654 46.37(4) Ba Y2 O2 2_675 . 2_664 109.53(4) Ba Y2 O3 2_675 . . 50.015(5) Ba Y2 Ba 2_675 . 2_665 99.992(9) Ba Y2 Cu 2_675 . . 64.628(7) Ba Y2 O1 2_675 . 2_664 168.85(3) Ba Y2 O2 2_675 . . 109.45(4) Ba Y2 Ba 2_675 . . 109.768(7) Ba Y2 O1 2_675 . 7_654 90.88(4) Ba Y2 O2 2_675 . 8_565 54.39(4) Ba Y2 O2 2_675 . 7_654 52.95(4) O2 Y2 O3 2_664 . . 76.71(5) O2 Y2 Ba 2_664 . 2_665 52.95(4) O2 Y2 Cu 2_664 . . 115.46(4) O2 Y2 O1 2_664 . 2_664 75.09(5) O2 Y2 O2 2_664 . . 100.85(5) O2 Y2 Ba 2_664 . . 57.37(4) O2 Y2 O1 2_664 . 7_654 120.91(5) O2 Y2 O2 2_664 . 8_565 156.75(5) O2 Y2 O2 2_664 . 7_654 75.39(5) O3 Y2 Ba . . 2_665 50.015(5) O3 Y2 Cu . . . 49.79(5) O3 Y2 O1 . . 2_664 140.67(4) O3 Y2 O2 . . . 80.09(5) O3 Y2 Ba . . . 120.15(5) O3 Y2 O1 . . 7_654 140.67(4) O3 Y2 O2 . . 8_565 80.09(5) O3 Y2 O2 . . 7_654 76.71(5) Ba Y2 Cu 2_665 . . 64.628(7) Ba Y2 O1 2_665 . 2_664 90.88(4) Ba Y2 O2 2_665 . . 54.39(4) Ba Y2 Ba 2_665 . . 109.768(7) Ba Y2 O1 2_665 . 7_654 168.85(4) Ba Y2 O2 2_665 . 8_565 109.45(4) Ba Y2 O2 2_665 . 7_654 109.53(4) Cu Y2 O1 . . 2_664 123.32(4) Cu Y2 O2 . . . 44.83(4) Cu Y2 Ba . . . 169.940(12) Cu Y2 O1 . . 7_654 123.32(4) Cu Y2 O2 . . 8_565 44.83(4) Cu Y2 O2 . . 7_654 115.46(4) O1 Y2 O2 2_664 . . 78.92(5) O1 Y2 Ba 2_664 . . 63.57(4) O1 Y2 O1 2_664 . 7_654 78.16(5) O1 Y2 O2 2_664 . 8_565 124.13(5) O1 Y2 O2 2_664 . 7_654 120.91(5) O2 Y2 Ba . . . 139.79(4) O2 Y2 O1 . . 7_654 124.13(5) O2 Y2 O2 . . 8_565 73.37(5) O2 Y2 O2 . . 7_654 156.75(5) Ba Y2 O1 . . 7_654 63.57(4) Ba Y2 O2 . . 8_565 139.79(4) Ba Y2 O2 . . 7_654 57.37(4) O1 Y2 O2 7_654 . 8_565 78.92(5) O1 Y2 O2 7_654 . 7_654 75.09(5) O2 Y2 O2 8_565 . 7_654 100.85(5) Y1 Ba Y2 1_554 2_675 . 52.966(6) Y1 Ba O3 1_554 2_675 . 38.28(4) Y1 Ba Y1 1_554 2_675 1_564 100.823(9) Y1 Ba Y2 1_554 2_675 1_565 125.334(7) Y1 Ba O3 1_554 2_675 1_565 139.05(4) Y1 Ba Y2 1_554 2_675 2_675 127.467(7) Y1 Ba Ba 1_554 2_675 3_465 63.126(6) Y1 Ba Cu 1_554 2_675 4_656 74.642(6) Y1 Ba Ba 1_554 2_675 3_475 134.293(7) Y1 Ba O3 1_554 2_675 4_656 101.24(3) Y2 Ba O3 . 2_675 . 38.53(4) Y2 Ba Y1 . 2_675 1_564 125.334(7) Y2 Ba Y2 . 2_675 1_565 99.992(8) Y2 Ba O3 . 2_675 1_565 138.49(4) Y2 Ba Y2 . 2_675 2_675 80.003(7) Y2 Ba Ba . 2_675 3_465 80.860(7) Y2 Ba Cu . 2_675 4_656 125.214(7) Y2 Ba Ba . 2_675 3_475 169.923(8) Y2 Ba O3 . 2_675 4_656 128.135(10) O3 Ba Y1 . 2_675 1_564 139.05(4) O3 Ba Y2 . 2_675 1_565 138.49(4) O3 Ba O3 . 2_675 1_565 176.05(5) O3 Ba Y2 . 2_675 2_675 90.84(4) O3 Ba Ba . 2_675 3_465 43.51(4) O3 Ba Cu . 2_675 4_656 90.77(4) O3 Ba Ba . 2_675 3_475 140.05(4) O3 Ba O3 . 2_675 4_656 91.79(4) Y1 Ba Y2 1_564 2_675 1_565 52.966(6) Y1 Ba O3 1_564 2_675 1_565 38.28(4) Y1 Ba Y2 1_564 2_675 2_675 127.467(7) Y1 Ba Ba 1_564 2_675 3_465 134.293(7) Y1 Ba Cu 1_564 2_675 4_656 74.642(6) Y1 Ba Ba 1_564 2_675 3_475 63.126(6) Y1 Ba O3 1_564 2_675 4_656 101.24(3) Y2 Ba O3 1_565 2_675 1_565 38.53(4) Y2 Ba Y2 1_565 2_675 2_675 80.003(7) Y2 Ba Ba 1_565 2_675 3_465 169.923(8) Y2 Ba Cu 1_565 2_675 4_656 125.214(8) Y2 Ba Ba 1_565 2_675 3_475 80.860(7) Y2 Ba O3 1_565 2_675 4_656 128.135(10) O3 Ba Y2 1_565 2_675 2_675 90.84(4) O3 Ba Ba 1_565 2_675 3_465 140.05(4) O3 Ba Cu 1_565 2_675 4_656 90.77(4) O3 Ba Ba 1_565 2_675 3_475 43.51(4) O3 Ba O3 1_565 2_675 4_656 91.79(4) Y2 Ba Ba 2_675 2_675 3_465 90.308(6) Y2 Ba Cu 2_675 2_675 4_656 131.899(8) Y2 Ba Ba 2_675 2_675 3_475 90.308(6) Y2 Ba O3 2_675 2_675 4_656 89.53(4) Ba Ba Cu 3_465 2_675 4_656 60.070(5) Ba Ba Ba 3_465 2_675 3_475 96.553(8) Ba Ba O3 3_465 2_675 4_656 48.283(4) Cu Ba Ba 4_656 2_675 3_475 60.070(6) Cu Ba O3 4_656 2_675 4_656 42.37(4) Ba Ba O3 3_475 2_675 4_656 48.283(5) Y1 Cu O1 1_554 1_554 1_554 52.37(4) Y1 Cu Y2 1_554 1_554 1_554 166.694(14) Y1 Cu O2 1_554 1_554 1_554 117.84(4) Y1 Cu Ba 1_554 1_554 3_464 87.735(10) Y1 Cu O2 1_554 1_554 8_564 117.84(4) Y1 Cu O1 1_554 1_554 8_564 52.37(4) O1 Cu Y2 1_554 1_554 1_554 132.93(4) O1 Cu O2 1_554 1_554 1_554 90.84(6) O1 Cu Ba 1_554 1_554 3_464 66.33(4) O1 Cu O2 1_554 1_554 8_564 166.93(6) O1 Cu O1 1_554 1_554 8_564 88.23(6) Y2 Cu O2 1_554 1_554 1_554 54.42(4) Y2 Cu Ba 1_554 1_554 3_464 105.571(12) Y2 Cu O2 1_554 1_554 8_564 54.42(4) Y2 Cu O1 1_554 1_554 8_564 132.93(4) O2 Cu Ba 1_554 1_554 3_464 124.90(4) O2 Cu O2 1_554 1_554 8_564 87.14(6) O2 Cu O1 1_554 1_554 8_564 166.93(6) Ba Cu O2 3_464 1_554 8_564 124.90(4) Ba Cu O1 3_464 1_554 8_564 66.33(4) O2 Cu O1 8_564 1_554 8_564 90.84(6) Y1 O1 Cu 1_554 1_554 1_554 86.26(5) Y1 O1 Y2 1_554 1_554 2_664 102.57(5) Y1 O1 Y1 1_554 1_554 4_646 103.77(5) Cu O1 Y2 1_554 1_554 2_664 94.23(6) Cu O1 Y1 1_554 1_554 4_646 161.86(7) Y2 O1 Y1 2_664 1_554 4_646 98.18(5) Y1 O2 Y2 1_554 2_664 . 87.87(5) Y1 O2 Y2 1_554 2_664 2_664 101.62(5) Y1 O2 Cu 1_554 2_664 2_664 169.47(7) Y2 O2 Y2 . 2_664 2_664 166.13(7) Y2 O2 Cu . 2_664 2_664 91.75(5) Y2 O2 Cu 2_664 2_664 2_664 80.76(5) Y1 O3 Y2 1_554 . . 91.72(7) Y1 O3 Ba 1_554 . 2_675 91.29(4) Y1 O3 Ba 1_554 . 2_665 91.29(4) Y1 O3 Ba 1_554 . 3_465 106.00(7) Y2 O3 Ba . . 2_675 91.45(4) Y2 O3 Ba . . 2_665 91.45(4) Y2 O3 Ba . . 3_465 162.28(9) Ba O3 Ba 2_675 . 2_665 176.05(7) Ba O3 Ba 2_675 . 3_465 88.21(4) Ba O3 Ba 2_665 . 3_465 88.21(4) _journal_paper_doi 10.1107/S0108768196000250