#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000112.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_1000112 _chemical_name_systematic 'Hydrogen titanium oxide (0.6/0.9/2)' _chemical_formula_structural 'H.572 Ti.858 O2' _chemical_formula_sum 'H0.572 O2 Ti0.858' _[local]_cod_chemical_formula_sum_orig 'H.572 O2 Ti.858' _publ_section_title ; Crystal structure and thermal behaviour of H~2~Ti~3~O~7~: a new defective ramsdellite form from Li^+^/H^+^ exchange on Li~2~Ti~3~O~7~ ; loop_ _publ_author_name 'Le Bail, A' 'Fourquet, J L' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 27 _journal_year 1992 _journal_page_first 75 _journal_page_last 85 _cell_length_a 9.7689(6) _cell_length_b 2.9212(2) _cell_length_c 4.6745(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 133.4 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ti4+ 4.000 O2- -2.000 H1+ 1.000 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 Ti1 Ti4+ 4 c 0.1329(8) 0.25 0.9932(15) 0.8571 0 d O1 O2- 4 c 0.2850(5) 0.25 0.7116(7) 1. 0 d O2 O2- 4 c 0.9618(5) 0.25 0.2294(6) 1. 0 d H1 H1+ 4 c 0.5127(46) 0.25 0.0939(178) 0.5714 0 d _refine_ls_R_factor_all 0.056