#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000197.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_1000197 loop_ _publ_author_name 'Lacorre, P' 'Hervieu, M' 'Choisnet, J' 'Raveau, B' _publ_section_title ; Oxydes M~3~ O~4~ a empilement hexagonal double type D.H. Li Fe Sn O~4~ (M = Li,Fe,Sb,Sn): Transitions reversibles ramsdellite - D.H. Li Fe Sn O~4~ ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 44 _journal_page_last 52 _journal_paper_doi 10.1016/0022-4596(84)90313-X _journal_volume 51 _journal_year 1984 _chemical_formula_structural 'Li2.33 Fe2 Sb Sn0.66 O8' _chemical_formula_sum 'Fe2 Li2.33 O8 Sb Sn0.66' _chemical_name_systematic ; Lithium iron(III) antimony(V) tin(IV) oxide (4.66/4/2/1.22/16) - High form ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2n 2a' _symmetry_space_group_name_H-M 'P m c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 3.031(1) _cell_length_b 5.045(2) _cell_length_c 9.798(6) _cell_volume 149.8 _refine_ls_R_factor_all 0.049 _[local]_cod_chemical_formula_sum_orig 'Fe2 Li2.33 O8 Sb Sn.66' _cod_database_code 1000197 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2-y,1/2+z 1/2+x,-y,-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,y,z x,1/2-y,1/2+z 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 Li1 Li1+ 4 c 0.25 0.925(20) 0.425(10) 0.25 0 d Li2 Li1+ 4 c 0.25 0.91(2) 0.55(2) 0.25 0 d Li3 Li1+ 4 c 0.25 0.974(1) 0.1396(4) 0.0833 0 d Fe1 Fe3+ 4 c 0.25 0.974(1) 0.1396(4) 0.5 0 d Sb1 Sb5+ 4 c 0.25 0.974(1) 0.1396(4) 0.25 0 d Sn1 Sn4+ 4 c 0.25 0.974(1) 0.1396(4) 0.1667 0 d O1 O2- 4 c 0.25 0.725(3) 0.270(2) 1. 0 d O2 O2- 4 c 0.25 0.219(1) -0.043(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Fe3+ 3.000 Sb5+ 5.000 Sn4+ 4.000 O2- -2.000