H:
K:
L:
Thickness of slab parallel to HKL plane:
0 Å
10 Å
CIF file
#(C) 2015 by Fachinformationszentrum Karlsruhe. All rights reserved. data_23697-ICSD _database_code_ICSD 23697 _audit_creation_date 1986-09-24 _audit_update_record 2006-04-01 _chemical_name_systematic 'Titanium oxide' _chemical_formula_structural 'Ti O2' _chemical_formula_sum 'O2 Ti1' _chemical_name_structure_type Rutile _chemical_name_mineral Rutile _exptl_crystal_density_diffrn 4.25 _cell_measurement_temperature 298. _publ_section_title ; Gutile: Normal probability plot analysis and accurate measurement of crystal structure ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Chemical Physics' 1971 55 3206 3211 JCPSA6 loop_ _publ_author_name 'Abrahams, S.C.' 'Bernstein, J.L.' _cell_length_a 4.59366(2) _cell_length_b 4.59366(2) _cell_length_c 2.95868(1) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 62.43 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 42/m n m' _symmetry_Int_Tables_number 136 _refine_ls_R_factor_all 0.0286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-y+1/2, x+1/2, -z+1/2' 2 'y+1/2, -x+1/2, -z+1/2' 3 'y, x, -z' 4 '-y, -x, -z' 5 'y+1/2, -x+1/2, z+1/2' 6 '-y+1/2, x+1/2, z+1/2' 7 '-y, -x, z' 8 'y, x, z' 9 'x+1/2, -y+1/2, -z+1/2' 10 '-x+1/2, y+1/2, -z+1/2' 11 'x, y, -z' 12 '-x, -y, -z' 13 '-x+1/2, y+1/2, z+1/2' 14 'x+1/2, -y+1/2, z+1/2' 15 '-x, -y, z' 16 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Ti4+ 4 O2- -2 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_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Ti1 Ti4+ 2 a 0 0 0 . 1. 0 O1 O2- 4 f 0.30479(10) 0.30479(10) 0 . 1. 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_beta_11 _atom_site_aniso_beta_22 _atom_site_aniso_beta_33 _atom_site_aniso_beta_12 _atom_site_aniso_beta_13 _atom_site_aniso_beta_23 Ti1 Ti4+ 0.0060(1) 0.0060(1) 0.0091(4) -.00016(4) 0 0 O1 O2- 0.0047(2) 0.0047(2) 0.0081(5) -.0020(1) 0 0 #End of TTdata_23697-ICSD