#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1011012.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_1011012 _chemical_name_systematic 'Manganese(III) hydroxide oxide' _chemical_name_mineral 'Manganite' _chemical_compound_source 'from Ilfeld, Harz Mts., Germany' _chemical_formula_structural 'Mn (O H) O' _chemical_formula_sum 'H Mn O2' _publ_section_title ; The Symmetry and Crystal Structure of Manganite, Mn (O H) O ; _publ_author_name 'Buerger, M J' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 95 _journal_year 1936 _journal_page_first 163 _journal_page_last 174 _cell_length_a 8.86 _cell_length_b 5.24 _cell_length_c 5.7 _cell_angle_alpha 90 _cell_angle_beta 90.(0) _cell_angle_gamma 90 _cell_volume 264.6 _cell_formula_units_Z 8 _exptl_crystal_density_meas 4.33 _symmetry_space_group_name_H-M 'B 1 21/d 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '1/4-x,1/2+y,1/4-z' '3/4+x,1/2-y,3/4+z' '1/2+x,y,1/2+z' '1/2-x,-y,1/2-z' '3/4-x,1/2+y,3/4-z' '1/4+x,1/2-y,1/4+z' loop_ _atom_type_symbol _atom_type_oxidation_number Mn3+ 3.000 O2- -2.000 H1+ 1.000 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 Mn1 Mn3+ 8 e 0. 0. 0.258 1. 0 d O1 O2- 8 e 0.119 0.122 0. 1. 0 d O2 O2- 8 e 0.119 0.122 0.5 1. 0 d H1 H1+ 8 ? -1. -1. -1. 1. 0 dum