#------------------------------------------------------------------------------ #$Date: 2015-02-05 15:41:10 +0200 (Thu, 05 Feb 2015) $ #$Revision: 131184 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/06/4030617.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_4030617 loop_ _publ_author_name 'Handizi, A.' 'Boukhari, A.' 'Holt, E. M.' 'Aride, J.' 'Belaiche, M.' 'Drillon, M.' _publ_section_title ; (Cu,M)2P2O7; M = Mn, Co : synthesis, magnetism and solid state structures of Cu0.92Mn1.08P2O7 and CuCoP2O7 ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 123 _journal_page_last 135 _journal_volume 31 _journal_year 1994 _chemical_formula_sum 'Cu0.92 Mn1.08 O7 P2' _chemical_formula_weight 291.739 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 12 _symmetry_space_group_name_Hall '-A 2y' _symmetry_space_group_name_H-M 'A 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 106.26(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.504(2) _cell_length_b 8.422(3) _cell_length_c 6.710(4) _cell_volume 244.3(2) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 7.325 _exptl_crystal_density_diffrn 3.964 _exptl_crystal_F_000 276 _refine_ls_number_reflns 363 _refine_ls_R_factor_gt 0.065 _refine_ls_wR_factor_gt 0.089 _[local]_cod_data_source_file EJSSIC-1994-31-123-135-1.cif _[local]_cod_data_source_block CuMnP2O7 _[local]_cod_cif_authors_sg_H-M 'A 2/m' _cod_depositor_comments ; No thermal parameters reported in the paper, fixed arbitrarily to Biso = 1. ; _cod_original_cell_volume 244.4(2) _cod_database_code 4030617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x,1/2+y,1/2+z 6 -x,1/2+y,1/2-z 7 -x,1/2-y,1/2-z 8 x,1/2-y,1/2+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 Mn Mn Uiso 0.50000 -0.3099(2) 0.00000 0.540 0.0127 P P Uiso -0.0889(5) 0.50000 -0.2970(3) 1.000 0.0127 Cu Cu Uiso 0.50000 -0.3099(2) 0.00000 0.460 0.0127 O1 O Uiso 0.2170(10) 0.00000 0.3740(10) 1.000 0.0127 O2 O Uiso 0.7270(10) -0.3520(10) 0.7110(10) 1.000 0.0127 O3 O Uiso 0.00000 0.00000 0.00000 1.000 0.0127 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_3 _geom_angle_publ_flag O1 Cu O2 95.9(2) 5_544 7_645 yes O1 Cu O2 159.7(2) 5_544 8_544 yes O1 Cu O2 159.7(2) 6_645 7_645 yes O1 Cu O2 95.9(2) 6_645 8_544 yes O2 Cu O2 95.3(3) 7_645 8_544 yes O1 Cu O2 84.9(2) 6_645 2_656 yes O2 Cu O2 163.4(3) 1_554 2_656 yes O1 Cu O2 84.9(2) 5_544 1_554 yes O1 Cu O2 82.3(2) 6_645 1_554 yes O2 Cu O2 77.6(2) 1_554 7_645 yes O2 Cu O2 114.1(2) 1_554 8_544 yes O1 Cu O2 82.3(2) 5_544 2_656 yes O1 Cu O1 78.91(18) 5_544 6_645 yes O2 Cu O2 114.1(2) 2_656 7_645 yes O2 Cu O2 77.6(2) 2_656 8_544 yes O1 Mn O2 82.3(2) 5_544 2_656 yes O2 Mn O2 163.4(3) 1_554 2_656 yes O1 Mn O2 84.9(2) 5_544 1_554 yes O1 Mn O2 82.3(2) 6_645 1_554 yes O2 Mn O2 77.6(2) 1_554 7_645 yes O2 Mn O2 114.1(2) 1_554 8_544 yes O1 Mn O2 84.9(2) 6_645 2_656 yes O2 Mn O2 114.1(2) 2_656 7_645 yes O2 Mn O2 77.6(2) 2_656 8_544 yes O1 Mn O1 78.91(18) 5_544 6_645 yes O1 Mn O2 95.9(2) 5_544 7_645 yes O1 Mn O2 159.7(2) 5_544 8_544 yes O1 Mn O2 159.7(2) 6_645 7_645 yes O1 Mn O2 95.9(2) 6_645 8_544 yes O2 Mn O2 95.3(3) 7_645 8_544 yes O2 P O2 111.7(4) 1_464 4_454 yes O1 P O2 111.3(3) 5_554 1_464 yes O2 P O3 108.5(3) 1_464 5_554 yes O1 P O2 111.3(3) 5_554 4_454 yes O2 P O3 108.5(3) 4_454 5_554 yes O1 P O3 105.3(3) 5_554 5_554 yes Mn O1 P 128.98(15) 5_555 5_545 yes Mn O1 P 128.98(15) 7_645 5_545 yes Mn O1 Mn 101.1(2) 5_555 7_645 yes Mn O2 P 120.2(4) 1_556 1_646 yes Mn O2 Mn 102.4(3) 1_556 7_645 yes Mn O2 P 135.0(4) 7_645 1_646 yes P O3 P 180.00 5_545 6_544 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu O2 2.025(7) 8_544 yes Cu O2 2.458(6) 2_656 yes Cu O1 2.074(4) 5_544 yes Cu O2 2.458(6) 1_554 yes Cu O2 2.025(7) 7_645 yes Cu O1 2.074(4) 6_645 yes Mn O1 2.074(4) 5_544 yes Mn O2 2.458(6) 2_656 yes Mn O2 2.458(6) 1_554 yes Mn O2 2.025(7) 8_544 yes Mn O1 2.074(4) 6_645 yes Mn O2 2.025(7) 7_645 yes P O3 1.524(2) 5_554 yes P O2 1.506(8) 1_464 yes P O2 1.506(8) 4_454 yes P O1 1.526(6) 5_554 yes