#------------------------------------------------------------------------------ #$Date: 2020-11-19 10:59:19 +0200 (Thu, 19 Nov 2020) $ #$Revision: 259185 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559538.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1559538 loop_ _publ_author_name 'Christensen, A. Norlund' 'O-Reilly, K. P. J.' _publ_section_title ; Superconducting Cuprates and Related Oxides. III. Crystal Structure of NdSrBaCu2.88O6.8 and of Nd1.33Ca0.25Ba1.42Cu2.92O6.8 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 958 _journal_page_last 960 _journal_paper_doi 10.3891/acta.chem.scand.45-0958 _journal_volume 45 _journal_year 1991 _chemical_formula_sum 'Ba2 Cu2.9 Ho O6.85' _chemical_formula_weight 733.464 _chemical_name_common ; HoBa2 Cu2.90O6.85 ; _space_group_IT_number 47 _space_group_name_Hall '-P 2 2' _space_group_name_H-M_alt 'P m m m' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 47 _symmetry_space_group_name_Hall '-P 2 2' _symmetry_space_group_name_H-M 'P m m m' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 1 _cell_length_a 3.8273(1) _cell_length_b 3.8763(2) _cell_length_c 11.6281(7) _cell_volume 172.512(14) _diffrn_ambient_temperature 30 _diffrn_radiation_probe x-ray _diffrn_radiation_source synchrotron _diffrn_radiation_wavelength 1.5405 _exptl_absorpt_coefficient_mu 115.711 _exptl_crystal_density_diffrn 7.060 _exptl_crystal_F_000 318 _pd_proc_ls_prof_R_factor 0.088 _pd_proc_ls_prof_wR_expected 0.056 _pd_proc_ls_prof_wR_factor 0.122 _refine_ls_R_I_factor 0.206 _cod_data_source_file Acta-Chem-Scand-1991-45-958-3.cif _cod_data_source_block 1 _cod_database_code 1559538 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,-z 4 -x,y,-z 5 -x,-y,-z 6 x,y,-z 7 -x,y,z 8 x,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ho Ho Uiso 0.50000 0.50000 0.50000 1.000 0.010(3) . . . . Ba Ba Uiso 0.50000 0.50000 0.1817(3) 1.000 0.011(3) . . . . Cu1 Cu Uiso 0.00000 0.00000 0.00000 0.904(16) 0.015(3) . . . . Cu2 Cu Uiso 0.00000 0.00000 0.347(7) 1.000 0.005(3) . . . . O1 O Uiso 0.00000 0.00000 0.143(3) 1.000 0.025(3) . . . . O2 O Uiso 0.50000 0.00000 0.379(3) 1.000 0.006(3) . . . . O3 O Uiso 0.00000 0.50000 0.407(3) 1.000 0.006(3) . . . . O4 O Uiso 0.00000 0.50000 0.00000 0.848(16) 0.025(3) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -1.0111 8.4636 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650' Cu Cu -1.9625 0.5898 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650' Ho Ho -14.9593 3.7072 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650' O O 0.0495 0.0323 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu2 Ho O2 36.6(4) . . . yes Cu2 Ho O3 38.6(3) . . . yes Cu2 Ho Cu2 73.1(8) . . 1_565 yes Cu2 Ho O2 99.3(11) . . 1_565 yes Cu2 Ho Cu2 72.1(8) . . 1_655 yes Cu2 Ho O3 104.1(11) . . 1_655 yes Cu2 Ho Cu2 113.7(17) . . 1_665 yes Cu2 Ho Cu2 66.3(17) . . 3_556 yes Cu2 Ho O2 80.7(11) . . 3_556 yes Cu2 Ho Cu2 107.9(8) . . 3_566 yes Cu2 Ho O2 143.5(4) . . 3_566 yes Cu2 Ho O3 75.9(11) . . 3_566 yes Cu2 Ho Cu2 106.9(8) . . 3_656 yes Cu2 Ho Cu2 180.00 . . 3_666 yes Cu2 Ho O3 141.4(3) . . 3_666 yes O2 Ho O3 73.2(5) . . . yes Cu2 Ho O2 99.3(11) 1_565 . . yes O2 Ho O2 108.0(10) . . 1_565 yes Cu2 Ho O2 36.6(4) 1_655 . . yes O2 Ho O3 73.2(5) . . 1_655 yes Cu2 Ho O2 99.3(11) 1_665 . . yes Cu2 Ho O2 80.7(11) 3_556 . . yes O2 Ho O2 72.0(10) . . 3_556 yes Cu2 Ho O2 143.5(4) 3_566 . . yes O2 Ho O2 180.00 . . 3_566 yes O2 Ho O3 106.8(5) . . 3_566 yes Cu2 Ho O2 80.7(11) 3_656 . . yes Cu2 Ho O2 143.5(4) 3_666 . . yes O2 Ho O3 106.8(5) . . 3_666 yes Cu2 Ho O3 38.6(3) 1_565 . . yes O2 Ho O3 73.2(5) 1_565 . . yes Cu2 Ho O3 104.1(11) 1_655 . . yes O3 Ho O3 121.1(11) . . 1_655 yes Cu2 Ho O3 104.1(11) 1_665 . . yes Cu2 Ho O3 75.9(11) 3_556 . . yes O2 Ho O3 106.8(5) 3_556 . . yes Cu2 Ho O3 75.9(11) 3_566 . . yes O2 Ho O3 106.8(5) 3_566 . . yes O3 Ho O3 58.9(11) . . 3_566 yes Cu2 Ho O3 141.4(3) 3_656 . . yes Cu2 Ho O3 141.4(3) 3_666 . . yes O3 Ho O3 180.00 . . 3_666 yes Cu2 Ho O2 36.6(4) 1_565 . 1_565 yes Cu2 Ho Cu2 113.7(17) 1_565 . 1_655 yes Cu2 Ho O3 104.1(11) 1_565 . 1_655 yes Cu2 Ho Cu2 72.1(8) 1_565 . 1_665 yes Cu2 Ho Cu2 107.9(8) 1_565 . 3_556 yes Cu2 Ho O2 143.5(4) 1_565 . 3_556 yes Cu2 Ho Cu2 66.3(17) 1_565 . 3_566 yes Cu2 Ho O2 80.7(11) 1_565 . 3_566 yes Cu2 Ho O3 75.9(11) 1_565 . 3_566 yes Cu2 Ho Cu2 180.00 1_565 . 3_656 yes Cu2 Ho Cu2 106.9(8) 1_565 . 3_666 yes Cu2 Ho O3 141.4(3) 1_565 . 3_666 yes Cu2 Ho O2 99.3(11) 1_655 . 1_565 yes O2 Ho O3 73.2(5) 1_565 . 1_655 yes Cu2 Ho O2 36.6(4) 1_665 . 1_565 yes Cu2 Ho O2 143.5(4) 3_556 . 1_565 yes O2 Ho O2 180.00 1_565 . 3_556 yes Cu2 Ho O2 80.7(11) 3_566 . 1_565 yes O2 Ho O2 72.0(10) 1_565 . 3_566 yes O2 Ho O3 106.8(5) 1_565 . 3_566 yes Cu2 Ho O2 143.5(4) 3_656 . 1_565 yes Cu2 Ho O2 80.7(11) 3_666 . 1_565 yes O2 Ho O3 106.8(5) 1_565 . 3_666 yes Cu2 Ho O3 38.6(3) 1_655 . 1_655 yes Cu2 Ho Cu2 73.1(8) 1_655 . 1_665 yes Cu2 Ho Cu2 106.9(8) 1_655 . 3_556 yes Cu2 Ho O2 80.7(11) 1_655 . 3_556 yes Cu2 Ho Cu2 180.00 1_655 . 3_566 yes Cu2 Ho O2 143.5(4) 1_655 . 3_566 yes Cu2 Ho O3 141.4(3) 1_655 . 3_566 yes Cu2 Ho Cu2 66.3(17) 1_655 . 3_656 yes Cu2 Ho Cu2 107.9(8) 1_655 . 3_666 yes Cu2 Ho O3 75.9(11) 1_655 . 3_666 yes Cu2 Ho O3 38.6(3) 1_665 . 1_655 yes Cu2 Ho O3 141.4(3) 3_556 . 1_655 yes O2 Ho O3 106.8(5) 3_556 . 1_655 yes Cu2 Ho O3 141.4(3) 3_566 . 1_655 yes O2 Ho O3 106.8(5) 3_566 . 1_655 yes O3 Ho O3 180.00 1_655 . 3_566 yes Cu2 Ho O3 75.9(11) 3_656 . 1_655 yes Cu2 Ho O3 75.9(11) 3_666 . 1_655 yes O3 Ho O3 58.9(11) 1_655 . 3_666 yes Cu2 Ho Cu2 180.00 1_665 . 3_556 yes Cu2 Ho O2 143.5(4) 1_665 . 3_556 yes Cu2 Ho Cu2 106.9(8) 1_665 . 3_566 yes Cu2 Ho O2 80.7(11) 1_665 . 3_566 yes Cu2 Ho O3 141.4(3) 1_665 . 3_566 yes Cu2 Ho Cu2 107.9(8) 1_665 . 3_656 yes Cu2 Ho Cu2 66.3(17) 1_665 . 3_666 yes Cu2 Ho O3 75.9(11) 1_665 . 3_666 yes Cu2 Ho O2 36.6(4) 3_556 . 3_556 yes Cu2 Ho Cu2 73.1(8) 3_556 . 3_566 yes Cu2 Ho O2 99.3(11) 3_556 . 3_566 yes Cu2 Ho O3 38.6(3) 3_556 . 3_566 yes Cu2 Ho Cu2 72.1(8) 3_556 . 3_656 yes Cu2 Ho Cu2 113.7(17) 3_556 . 3_666 yes Cu2 Ho O3 104.1(11) 3_556 . 3_666 yes Cu2 Ho O2 99.3(11) 3_566 . 3_556 yes O2 Ho O2 108.0(9) 3_556 . 3_566 yes O2 Ho O3 73.2(5) 3_556 . 3_566 yes Cu2 Ho O2 36.6(4) 3_656 . 3_556 yes Cu2 Ho O2 99.3(11) 3_666 . 3_556 yes O2 Ho O3 73.2(5) 3_556 . 3_666 yes Cu2 Ho O2 36.6(4) 3_566 . 3_566 yes Cu2 Ho O3 38.6(3) 3_566 . 3_566 yes Cu2 Ho Cu2 113.7(17) 3_566 . 3_656 yes Cu2 Ho Cu2 72.1(8) 3_566 . 3_666 yes Cu2 Ho O3 104.1(11) 3_566 . 3_666 yes O2 Ho O3 73.2(5) 3_566 . 3_566 yes Cu2 Ho O2 99.3(11) 3_656 . 3_566 yes Cu2 Ho O2 36.6(4) 3_666 . 3_566 yes O2 Ho O3 73.2(5) 3_566 . 3_666 yes Cu2 Ho O3 104.1(11) 3_656 . 3_566 yes Cu2 Ho O3 104.1(11) 3_666 . 3_566 yes O3 Ho O3 121.1(11) 3_566 . 3_666 yes Cu2 Ho Cu2 73.1(8) 3_656 . 3_666 yes Cu2 Ho O3 38.6(3) 3_656 . 3_666 yes Cu2 Ho O3 38.6(3) 3_666 . 3_666 yes O1 Cu1 O1 180.00 . . 3_555 yes Ho Cu2 O1 123.2(12) . . . yes Ho Cu2 O2 47.0(12) . . . yes Ho Cu2 O3 41.8(9) . . . yes Ho Cu2 Ho 114(2) . . 1_445 yes Ho Cu2 Ho 72.1(11) . . 1_455 yes Ho Cu2 O2 118(3) . . 1_455 yes Ho Cu2 Ho 73.1(12) . . 1_545 yes Ho Cu2 O3 112(3) . . 1_545 yes O1 Cu2 O2 101(3) . . . yes O1 Cu2 O3 110(2) . . . yes Ho Cu2 O1 123.2(12) 1_445 . . yes Ho Cu2 O1 123.2(12) 1_455 . . yes O1 Cu2 O2 101(3) . . 1_455 yes Ho Cu2 O1 123.2(12) 1_545 . . yes O1 Cu2 O3 110(2) . . 1_545 yes O2 Cu2 O3 86.3(12) . . . yes Ho Cu2 O2 118(3) 1_445 . . yes Ho Cu2 O2 118(3) 1_455 . . yes O2 Cu2 O2 158(5) . . 1_455 yes Ho Cu2 O2 47.0(12) 1_545 . . yes O2 Cu2 O3 86.3(12) . . 1_545 yes Ho Cu2 O3 112(3) 1_445 . . yes Ho Cu2 O3 41.8(9) 1_455 . . yes O2 Cu2 O3 86.3(12) 1_455 . . yes Ho Cu2 O3 112(3) 1_545 . . yes O3 Cu2 O3 140(5) . . 1_545 yes Ho Cu2 Ho 73.1(12) 1_445 . 1_455 yes Ho Cu2 O2 47.0(12) 1_445 . 1_455 yes Ho Cu2 Ho 72.1(11) 1_445 . 1_545 yes Ho Cu2 O3 41.8(9) 1_445 . 1_545 yes Ho Cu2 O2 47.0(12) 1_455 . 1_455 yes Ho Cu2 Ho 114(2) 1_455 . 1_545 yes Ho Cu2 O3 112(3) 1_455 . 1_545 yes Ho Cu2 O2 118(3) 1_545 . 1_455 yes O2 Cu2 O3 86.3(12) 1_455 . 1_545 yes Ho Cu2 O3 41.8(9) 1_545 . 1_545 yes Cu1 O1 Cu2 180.00(1) . . . yes Cu1 O1 Cu2 180.00 2_555 . . yes Cu1 O1 Cu2 180.00 3_555 . . yes Cu1 O1 Cu2 180.00 4_555 . . yes Cu1 O1 Cu2 180.00 5_555 . . yes Ho O2 Cu2 96.4(15) . . . yes Ho O2 Ho 108.0(14) . . 1_545 yes Ho O2 Cu2 96.4(15) . . 1_655 yes Ho O2 Cu2 96.4(15) 1_545 . . yes Cu2 O2 Cu2 158(4) . . 1_655 yes Ho O2 Cu2 96.4(15) 1_545 . 1_655 yes Ho O3 Cu2 99.6(10) . . . yes Ho O3 Ho 121.1(16) . . 1_455 yes Ho O3 Cu2 99.6(10) . . 1_565 yes Ho O3 Cu2 99.6(10) 1_455 . . yes Cu2 O3 Cu2 140(4) . . 1_565 yes Ho O3 Cu2 99.6(10) 1_455 . 1_565 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ho Cu2 3.25(4) . . yes Ho O2 2.40(2) . . yes Ho O3 2.198(17) . . yes Ho Cu2 3.25(4) . 1_565 yes Ho O2 2.40(2) . 1_565 yes Ho Cu2 3.25(4) . 1_655 yes Ho O3 2.198(17) . 1_655 yes Ho Cu2 3.25(4) . 1_665 yes Ho Cu2 3.25(5) . 3_556 yes Ho O2 2.40(2) . 3_556 yes Ho Cu2 3.25(5) . 3_566 yes Ho O2 2.40(2) . 3_566 yes Ho O3 2.198(17) . 3_566 yes Ho Cu2 3.25(5) . 3_656 yes Ho Cu2 3.25(5) . 3_666 yes Ho O3 2.198(17) . 3_666 yes Cu1 O1 1.66(3) . . yes Cu1 O1 1.66(3) . 3_555 yes Cu2 O1 2.37(9) . . yes Cu2 O2 1.950(16) . . yes Cu2 O3 2.06(3) . . yes Cu2 O2 1.950(16) . 1_455 yes Cu2 O3 2.06(3) . 1_545 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Ho Cu2 O1 -72.7(19) . . . . no O2 Ho Cu2 O3 -156(3) . . . . no O3 Ho Cu2 O1 82.9(19) . . . . no O3 Ho Cu2 O2 156(3) . . . . no O3 Ho O2 Cu2 -16(2) . . . . no O2 Ho O3 Cu2 15(2) . . . . no O1 Cu2 O2 Ho 125.5(8) . . . . no O3 Cu2 O2 Ho 16(2) . . . . no O1 Cu2 O3 Ho -118.0(10) . . . . no O2 Cu2 O3 Ho -18(3) . . . . no