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data_29225-ICSD #?2014 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 29225 _audit_creation_date 1986/09/25 _chemical_name_systematic 'Lithium Cobalt(III) Oxide' _chemical_formula_structural 'Li Co O2' _chemical_formula_sum 'Co1 Li1 O2' _publ_section_title ; The Preparation, Crystallography, and Magnetic Properties of the Lix Co1-x O System ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Physics and Chemistry of Solids' 1958 7 1 13 JPCSAW _publ_author_name ; Johnston, W.D.;Heikes, R.R.;Sestrich, D.E. ; _cell_length_a 2.8166 _cell_length_b 2.8166 _cell_length_c 14.052 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 96.54 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'R -3 m H' _symmetry_Int_Tables_number 166 _refine_ls_R_factor_all .11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, -y, -z' 2 '-x, -x+y, -z' 3 'y, x, -z' 4 'x-y, x, -z' 5 'y, -x+y, -z' 6 '-x, -y, -z' 7 '-x+y, y, z' 8 'x, x-y, z' 9 '-y, -x, z' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' 13 'x-y+.6666, -y+.3333, -z+.3333' 14 'x-y+.3333, -y+.6666, -z+.6666' 15 '-x+.6666, -x+y+.3333, -z+.3333' 16 '-x+.3333, -x+y+.6666, -z+.6666' 17 'y+.6666, x+.3333, -z+.3333' 18 'y+.3333, x+.6666, -z+.6666' 19 'x-y+.6666, x+.3333, -z+.3333' 20 'x-y+.3333, x+.6666, -z+.6666' 21 'y+.6666, -x+y+.3333, -z+.3333' 22 'y+.3333, -x+y+.6666, -z+.6666' 23 '-x+.6666, -y+.3333, -z+.3333' 24 '-x+.3333, -y+.6666, -z+.6666' 25 '-x+y+.6666, y+.3333, z+.3333' 26 '-x+y+.3333, y+.6666, z+.6666' 27 'x+.6666, x-y+.3333, z+.3333' 28 'x+.3333, x-y+.6666, z+.6666' 29 '-y+.6666, -x+.3333, z+.3333' 30 '-y+.3333, -x+.6666, z+.6666' 31 '-x+y+.6666, -x+.3333, z+.3333' 32 '-x+y+.3333, -x+.6666, z+.6666' 33 '-y+.6666, x-y+.3333, z+.3333' 34 '-y+.3333, x-y+.6666, z+.6666' 35 'x+.6666, y+.3333, z+.3333' 36 'x+.3333, y+.6666, z+.6666' loop_ _atom_type_symbol _atom_type_oxidation_number Co3+ 3 Li1+ 1 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_occupancy _atom_site_attached_hydrogens Li1 Li1+ 3 b 0 0 0.5 1. 0 Co1 Co3+ 3 a 0 0 0 1. 0 O1 O2- 6 c 0 0 0.26 1. 0 #End of data_29225-ICSD |
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