H:
K:
L:
Thickness of slab parallel to HKL plane:
0 Å
10 Å
CIF file
############################################################################### # Sawada, H.;Wang, R.;Sleight, A.W. (1996) # Journal of Solid State Chemistry 122, 148-150 # An electron density residual study of zinc oxide # # CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) # NOT TO BE PUBLISHED IN ANY FORM.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_82028-ICSD _database_code_ICSD 82028 _audit_creation_date 1999-11-30 _chemical_name_systematic 'Zinc oxide' _chemical_formula_structural 'Zn O' _chemical_formula_sum 'O1 Zn1' _publ_section_title 'O1 Zn1' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Solid State Chemistry' 1996 122 148 150 JSSCBI loop_ _publ_author_name Sawada, H.;Wang, R.;Sleight, A.W. _cell_length_a 3.2488(1) _cell_length_b 3.2488(1) _cell_length_c 5.2054(1) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 47.5806 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _refine_ls_R_factor_all 0.0352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x,y,z' 2 'x-y,-y,1/2+z' 3 '-y,x-y,z' 4 '-x,-y,1/2+z' 5 'x,x-y,z' 6 '-y,-x,z' 7 'x-y,x,1/2+z' 8 '-x+y,-x,z' 9 'y,x,1/2+z' 10 '-x,-x+y,1/2+z' 11 'y,-x+y,1/2+z' 12 '-x+y,y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Zn2+ 2. 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 Zn1 Zn2+ 2 b 0.6667 0.3333 0 0.0 1. O1 O2- 2 b 0.6667 0.3333 0.619(3) 0.0 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 Zn1 Zn2+ 0.0201(3) 0.0201(3) 0.00625(4) 0.0101(2) 0 0 O1 O2- 0.020(1) 0.020(1) 0.0059(2) 0.010(1) 0 0 #End of data_82028-ICSD