#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014619.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_2014619 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first i23 _journal_page_last i24 _publ_section_title ; High-pressure synthesis of the new rare-earth oxoborate \b-Gd~2~B~4~O~9~ ; loop_ _publ_author_name 'Emme, Holger' 'Huppertz, Hubert' _chemical_name_common '\b-Digadolinium tetraborate' _chemical_formula_moiety 'B4 Gd2 O9' _chemical_formula_sum 'B4 Gd2 O9' _chemical_formula_iupac 'Gd2 B4 O9' _chemical_formula_weight 501.74 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.1973(10) _cell_length_b 6.4757(10) _cell_length_c 7.5249(10) _cell_angle_alpha 102.386(10) _cell_angle_beta 96.983(10) _cell_angle_gamma 102.544(10) _cell_volume 283.41(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 5.880 _diffrn_ambient_temperature 293(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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Gd1 0.88767(2) 0.67782(2) 0.35900(2) 0.00561(5) Uani d . 1 . . Gd Gd2 0.54641(2) 0.09170(2) 0.28415(2) 0.00539(5) Uani d . 1 . . Gd O1 0.5065(4) 0.7874(4) 1.0184(3) 0.0067(4) Uani d . 1 . . O O2 0.4229(4) 0.1848(4) 0.5584(3) 0.0061(4) Uani d . 1 . . O O3 0.7621(4) 0.2639(4) 0.7902(3) 0.0057(4) Uani d . 1 . . O O4 0.7785(4) 0.4065(4) 0.5249(3) 0.0062(4) Uani d . 1 . . O O5 1.1388(4) 0.7172(4) 0.8599(3) 0.0072(4) Uani d . 1 . . O O6 0.5415(4) 0.5375(4) 0.7492(3) 0.0066(4) Uani d . 1 . . O O7 0.7725(4) 0.5695(4) 1.0388(3) 0.0054(4) Uani d . 1 . . O O8 0.8140(4) 0.8660(4) 0.8832(3) 0.0077(4) Uani d . 1 . . O O9 1.0648(4) 0.9515(4) 0.6771(3) 0.0075(4) Uani d . 1 . . O B1 0.7317(6) 0.3353(6) 0.9806(5) 0.0052(6) Uani d . 1 . . B B2 0.6624(6) 0.6787(6) 0.9262(5) 0.0055(6) Uani d . 1 . . B B3 0.6261(6) 0.3582(6) 0.6521(5) 0.0059(6) Uani d . 1 . . B B4 1.0056(6) 0.8510(6) 0.8130(5) 0.0063(6) Uani d . 1 . . B 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 Gd1 0.00608(8) 0.00597(8) 0.00516(8) 0.00187(6) 0.00119(6) 0.00170(6) Gd2 0.00608(8) 0.00550(8) 0.00457(8) 0.00138(6) 0.00112(6) 0.00119(6) O1 0.0059(10) 0.0063(10) 0.0067(11) 0.0008(8) 0.0009(8) -0.0003(8) O2 0.0066(10) 0.0078(10) 0.0037(10) 0.0018(8) 0.0014(8) 0.0007(8) O3 0.0075(10) 0.0062(10) 0.0030(10) 0.0021(8) 0.0000(8) 0.0005(8) O4 0.0054(10) 0.0060(10) 0.0072(11) 0.0006(8) 0.0011(8) 0.0026(8) O5 0.0077(10) 0.0100(11) 0.0050(10) 0.0033(8) 0.0004(8) 0.0034(9) O6 0.0072(10) 0.0079(10) 0.0053(10) 0.0042(8) 0.0004(8) 0.0008(8) O7 0.0073(10) 0.0034(9) 0.0047(10) 0.0009(8) 0.0007(8) 0.0003(8) O8 0.0086(10) 0.0052(10) 0.0115(12) 0.0014(8) 0.0041(9) 0.0054(9) O9 0.0089(10) 0.0076(10) 0.0066(11) 0.0027(8) 0.0017(9) 0.0025(8) B1 0.0067(14) 0.0041(14) 0.0056(15) 0.0024(12) 0.0006(12) 0.0024(12) B2 0.0058(14) 0.0052(15) 0.0064(15) 0.0020(12) 0.0006(12) 0.0029(12) B3 0.0097(15) 0.0046(14) 0.0035(15) 0.0020(12) 0.0012(12) 0.0011(11) B4 0.0058(14) 0.0054(15) 0.0071(16) 0.0000(12) 0.0025(12) 0.0010(12) 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 Gd1 O7 1_554 2.334(2) yes Gd1 O4 2_766 2.366(2) yes Gd1 O2 2_666 2.383(2) yes Gd1 O4 . 2.395(2) yes Gd1 O9 2_776 2.432(2) yes Gd1 O3 2_766 2.556(2) yes Gd1 O9 . 2.602(2) yes Gd1 O6 2_666 2.656(2) yes Gd1 O5 2_766 2.688(2) yes Gd1 B3 2_766 3.082(3) ? Gd1 B1 1_554 3.107(4) ? Gd1 Gd2 . 3.8082(7) ? Gd2 O2 . 2.293(2) yes Gd2 O2 2_656 2.376(2) yes Gd2 O1 1_544 2.433(2) yes Gd2 O4 . 2.453(2) yes Gd2 O9 2_766 2.475(2) yes Gd2 O8 2_666 2.526(2) yes Gd2 O3 2_656 2.559(2) yes Gd2 O5 2_766 2.560(2) yes Gd2 O1 2_666 2.568(2) yes Gd2 O6 2_666 2.631(2) yes Gd2 B2 2_666 2.782(3) ? Gd2 B3 . 2.852(4) ? B1 O7 . 1.442(4) yes B1 O3 . 1.456(4) yes B1 O5 2_767 1.503(4) yes B1 O1 2_667 1.518(4) yes B2 O7 . 1.417(4) yes B2 O6 . 1.452(4) yes B2 O1 . 1.469(4) yes B2 O8 . 1.485(4) yes B3 O4 . 1.458(4) yes B3 O6 . 1.467(4) yes B3 O2 . 1.475(4) yes B3 O3 . 1.564(4) yes B4 O9 . 1.370(4) yes B4 O8 . 1.371(4) yes B4 O5 . 1.389(4) yes O1 B1 2_667 1.518(4) ? O1 Gd2 1_566 2.433(2) ? O1 Gd2 2_666 2.568(2) ? O2 Gd2 2_656 2.376(2) ? O2 Gd1 2_666 2.383(2) ? O3 Gd1 2_766 2.556(2) ? O3 Gd2 2_656 2.559(2) ? O4 Gd1 2_766 2.366(2) ? O5 Gd2 2_766 2.560(2) ? O5 Gd1 2_766 2.688(2) ? O6 Gd2 2_666 2.631(2) ? O6 Gd1 2_666 2.656(2) ? O7 Gd1 1_556 2.334(2) ? O8 Gd2 2_666 2.526(2) ? O9 Gd1 2_776 2.432(2) ? O9 Gd2 2_766 2.475(2) ? B1 Gd2 2_656 3.052(4) ? B1 Gd1 1_556 3.107(4) ? B2 Gd2 2_666 2.782(3) ? B3 Gd2 2_656 3.039(4) ? B3 Gd1 2_766 3.082(3) ? B4 Gd2 2_766 2.922(3) ?