#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002197.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_2002197 _chemical_name_systematic 'Dineodymium dititanate' _chemical_formula_structural 'Nd2 (Ti2 O7)' _chemical_formula_sum 'Nd2 O7 Ti2' _publ_section_title 'Zur Kristallstruktur von Nd2 Ti2 O7' loop_ _publ_author_name 'Scheunemann, K' 'Mueller-Buschbaum, Hk' _journal_name_full 'Journal of Inorganic and Nuclear Chemistry' _journal_volume 37 _journal_year 1975 _journal_page_first 2261 _journal_page_last 2263 _cell_length_a 7.677 _cell_length_b 5.456 _cell_length_c 26.01299 _cell_angle_alpha 90 _cell_angle_beta 98.4 _cell_angle_gamma 90 _cell_volume 1077.9 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Nd3+ 3.000 Ti4+ 4.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Nd1 Nd3+ 2 a 0.2716 0.2425 0.0432 1. 0 d Nd2 Nd3+ 2 a 0.7815 0.2558 0.0627 1. 0 d Nd3 Nd3+ 2 a 0.3567 0.6498 0.2135 1. 0 d Nd4 Nd3+ 2 a 0.8463 0.7221 0.1925 1. 0 d Nd5 Nd3+ 2 a 0.1435 0.1885 0.2975 1. 0 d Nd6 Nd3+ 2 a 0.6522 0.1834 0.2959 1. 0 d Nd7 Nd3+ 2 a 0.2219 0.75 0.4475 1. 0 d Nd8 Nd3+ 2 a 0.7257 0.7495 0.4477 1. 0 d Ti1 Ti4+ 2 a 0.0252 0.7331 0.0603 1. 0 d Ti2 Ti4+ 2 a 0.5306 0.7335 0.0601 1. 0 d Ti3 Ti4+ 2 a 0.0892 0.2143 0.1598 1. 0 d Ti4 Ti4+ 2 a 0.5761 0.213 0.1593 1. 0 d Ti5 Ti4+ 2 a 0.423 0.7257 0.3384 1. 0 d Ti6 Ti4+ 2 a 0.921 0.7125 0.336 1. 0 d Ti7 Ti4+ 2 a 0.4685 0.2565 0.4426 1. 0 d Ti8 Ti4+ 2 a 0.9679 0.2565 0.4408 1. 0 d O1 O2- 2 a 0.544 0.473 0.009 1. 0 d O2 O2- 2 a 0.968 0.465 0.01 1. 0 d O3 O2- 2 a 0.273 0.69 0.05 1. 0 d O4 O2- 2 a 0.765 0.806 0.049 1. 0 d O5 O2- 2 a 0.066 0.057 0.094 1. 0 d O6 O2- 2 a 0.524 0.058 0.095 1. 0 d O7 O2- 2 a 0.617 0.535 0.115 1. 0 d O8 O2- 2 a 0.998 0.516 0.114 1. 0 d O9 O2- 2 a 0.328 0.308 0.155 1. 0 d O10 O2- 2 a 0.829 0.159 0.157 1. 0 d O11 O2- 2 a 0.087 0.429 0.214 1. 0 d O12 O2- 2 a 0.63 0.428 0.213 1. 0 d O13 O2- 2 a 0.121 0.944 0.21 1. 0 d O14 O2- 2 a 0.591 0.943 0.211 1. 0 d O15 O2- 2 a 0.39 0.938 0.284 1. 0 d O16 O2- 2 a 0.89 0.931 0.276 1. 0 d O17 O2- 2 a 0.401 0.451 0.297 1. 0 d O18 O2- 2 a 0.893 0.459 0.289 1. 0 d O19 O2- 2 a 0.172 0.736 0.341 1. 0 d O20 O2- 2 a 0.68 0.731 0.336 1. 0 d O21 O2- 2 a 0.447 0.066 0.383 1. 0 d O22 O2- 2 a 0.947 0.053 0.38 1. 0 d O23 O2- 2 a 0.465 0.546 0.398 1. 0 d O24 O2- 2 a 0.953 0.555 0.398 1. 0 d O25 O2- 2 a 0.22 0.276 0.435 1. 0 d O26 O2- 2 a 0.727 0.272 0.439 1. 0 d O27 O2- 2 a 0.036 0.493 0.499 1. 0 d O28 O2- 2 a 0.472 0.488 0.498 1. 0 d _refine_ls_R_factor_all 0.068 _cod_database_code 2002197