############################################################################### # Maslen, E.N.;Strel'tsov, V.A.;Ishizawa, N. (1996) # Acta Crystallographica B (39,1983-) 52, 414-422 # A synchrotron X-ray study of the electron density in C-type rare eart\ #h oxides # # CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) # NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html ############################################################################### data_82420-ICSD _database_code_ICSD 82420 _audit_creation_date 1997-11-10 _chemical_name_systematic 'Yttrium oxide' _chemical_formula_structural 'Y2 O3' _chemical_formula_sum 'O3 Y2' _publ_section_title 'O3 Y2' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Acta Crystallographica B (39,1983-)' 1996 52 414 422 ASBSDK loop_ _publ_author_name Maslen, E.N.;Strel'tsov, V.A.;Ishizawa, N. _cell_length_a 10.5981(7) _cell_length_b 10.5981(7) _cell_length_c 10.5981(7) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 1190.38 _cell_formula_units_Z 16 _symmetry_space_group_name_H-M 'I a -3' _symmetry_Int_Tables_number 206 _refine_ls_R_factor_all 0.067000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x,y,z' 2 '1/2+x,1/2+y,1/2+z' 3 'x,-y,1/2-z' 4 '1/2+x,1/2-y,-z' 5 'x,1/2-y,1/2+z' 6 '1/2+x,-y,z' 7 '-y,1/2-z,x' 8 '1/2-y,-z,1/2+x' 9 '-y,z,1/2+x' 10 '1/2-y,1/2+z,x' 11 '-z,1/2+x,1/2-y' 12 '1/2-z,x,-y' 13 '-z,x,1/2+y' 14 '1/2-z,1/2+x,y' 15 'z,1/2+x,-y' 16 '1/2+z,x,1/2-y' 17 'z,x,y' 18 '1/2+z,1/2+x,1/2+y' 19 'y,1/2-z,1/2+x' 20 '1/2+y,-z,x' 21 'y,z,x' 22 '1/2+y,1/2+z,1/2+x' 23 'x,1/2+y,-z' 24 '1/2+x,y,1/2-z' 25 '-x,-y,-z' 26 '1/2-x,1/2-y,1/2-z' 27 '-x,y,1/2+z' 28 '1/2-x,1/2+y,z' 29 '-x,1/2+y,1/2-z' 30 '1/2-x,y,-z' 31 'y,1/2+z,-x' 32 '1/2+y,z,1/2-x' 33 'y,-z,1/2-x' 34 '1/2+y,1/2-z,-x' 35 'z,1/2-x,1/2+y' 36 '1/2+z,-x,y' 37 'z,-x,1/2-y' 38 '1/2+z,1/2-x,-y' 39 '-z,1/2-x,y' 40 '1/2-z,-x,1/2+y' 41 '-z,-x,-y' 42 '1/2-z,1/2-x,1/2-y' 43 '-y,1/2+z,1/2-x' 44 '1/2-y,z,-x' 45 '-y,-z,-x' 46 '1/2-y,1/2-z,1/2-x' 47 '-x,1/2-y,z' 48 '1/2-x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Y3+ 3. 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 Y1 Y3+ 8 b 0.25 0.25 0.25 0. 1. Y2 Y3+ 24 d 0.96764(3) 0 0.25 0. 1. O1 O2- 48 e 0.3907(2) 0.1518(2) 0.3801(2) 0. 1. loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Y1 Y3+ 0.0032(1) 0.0032(1) 0.0032(1) 0.00056(7) 0.00056(7) 0.00056(7) Y2 Y3+ 0.0027(1) 0.0027(1) 0.0027(1) 0 0 -.00026(6) O1 O2- 0.0051(5) 0.0053(5) 0.0041(5) -.0003(4) -.0006(4) -.0005(4) #End of data_82420-ICSD