#------------------------------------------------------------------------------ #$Date: 2010-08-08 13:55:23 +0100 (Sun, 08 Aug 2010) $ #$Revision: 1284 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300281.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300281 loop_ _publ_author_name 'Purwanto, A.' 'Fajar, A.' 'Mugirahardjo, H.' 'Fergus, J. W.' 'Wang, K.' _publ_section_title ; Cation distribution in spinel (Mn,Co,Cr)~3~O~4~ at room temperature ; _journal_issue 3 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 394 _journal_page_last 400 _journal_volume 43 _journal_year 2010 _chemical_formula_sum 'Co0.23 Mn0.52 O' _chemical_formula_weight 58.12 _chemical_name_systematic ' ?' _space_group_IT_number 141 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2' _symmetry_space_group_name_H-M 'I 41/a m d :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 16 _cell_length_a 5.7184(10) _cell_length_b 5.7184 _cell_length_c 9.2079(22) _cell_volume 301.10(9) _pd_block_id 2010-01-13T14:34|MN1_5CO1_5O4_phase1|Agus_Purwanto|| _pd_phase_name 'I 41/a m d' _[local]_cod_data_source_file db5075.cif _[local]_cod_data_source_block MN1_5CO1_5O4_phase_1 _[local]_cod_cif_authors_sg_H-M 'I 41/a m d' _cod_original_cell_volume 301.09(14) _cod_database_code 2300281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y+1/4,+x+3/4,+z+1/4 3 -x+1/2,-y,+z+1/2 4 +y+1/4,-x+1/4,+z+3/4 5 -x,+y,+z 6 -y+1/4,-x+3/4,+z+1/4 7 +x+1/2,-y,+z+1/2 8 +y+1/4,+x+1/4,+z+3/4 -1 -x,-y,-z -2 +y+3/4,-x+1/4,-z+3/4 -3 +x+1/2,+y,-z+1/2 -4 -y+3/4,+x+3/4,-z+1/4 -5 +x,-y,-z -6 +y+3/4,+x+1/4,-z+3/4 -7 -x+1/2,+y,-z+1/2 -8 -y+3/4,-x+3/4,-z+1/4 101 +x+1/2,+y+1/2,+z+1/2 102 -y+3/4,+x+1/4,+z+3/4 103 -x,-y+1/2,+z 104 +y+3/4,-x+3/4,+z+1/4 105 -x+1/2,+y+1/2,+z+1/2 106 -y+3/4,-x+1/4,+z+3/4 107 +x,-y+1/2,+z 108 +y+3/4,+x+3/4,+z+1/4 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/4,-x+3/4,-z+1/4 -103 +x,+y+1/2,-z -104 -y+1/4,+x+1/4,-z+3/4 -105 +x+1/2,-y+1/2,-z+1/2 -106 +y+1/4,+x+3/4,-z+1/4 -107 -x,+y+1/2,-z -108 -y+1/4,-x+1/4,-z+3/4 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O- O-2_16 0.0 0.4770(10) 0.2615(6) 1.0 Uiso 0.0100(15) 16 Co Co+3_5 0.0 0.0 0.5 0.042(19) Uiso 0.8(18) 8 Mn Mn+3_5 0.0 0.0 0.5 0.958(19) Uiso 0.005 8 Co Co+2_5 0.0 0.75 0.125 0.830(25) Uiso 0.005 4 Mn Mn+2_5 0.0 0.75 0.125 0.170(25) Uiso 0.004 4 loop_ _atom_type_symbol _atom_type_number_in_cell Co 0.337 O- 16.0 Mn 7.663 Mn 0.681 Co 3.319 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Co+3_59 O-2_16 Co+3_59 95.34(25) 4_554 . -2_465 N Co+3_59 O-2_16 Mn+3_55 0.0 4_554 . 4_554 N Co+3_59 O-2_16 Mn+3_55 95.34(25) 4_554 . -2_455 N Co+3_59 O-2_16 Co+2_59 119.25(19) 4_554 . 1_555 N Co+3_59 O-2_16 Mn+2_55 119.25(19) 4_554 . 1_555 N Co+3_59 O-2_16 Mn+3_55 95.34(25) -2_455 . 4_554 N Co+3_59 O-2_16 Mn+3_55 0.0 -2_455 . -2_455 N Co+3_59 O-2_16 Co+2_59 119.25(19) -2_455 . 1_555 N Co+3_59 O-2_16 Mn+2_55 119.25(19) -2_465 . 1_555 N Mn+3_55 O-2_16 Mn+3_55 95.34(25) 4_554 . -2_455 N Mn+3_55 O-2_16 Co+2_59 119.25(19) 4_554 . 1_555 N Mn+3_55 O-2_16 Mn+2_55 119.25(19) 4_554 . 1_555 N Mn+3_55 O-2_16 Co+2_59 119.25(19) -2_455 . 1_555 N Mn+3_55 O-2_16 Mn+2_55 119.25(19) -2_465 . 1_555 N Co+2_59 O-2_16 Mn+2_55 0.0 1_555 . 1_555 N O-2_16 Co+3_59 O-2_16 180.0 2_545 . -2_455 N O-2_16 Co+3_59 O-2_16 84.32(25) 2_545 . 104_333 N O-2_16 Co+3_59 O-2_16 95.68(25) 2_545 . -104_445 N O-2_16 Co+3_59 O-2_16 95.68(25) -2_455 . 104_333 N O-2_16 Co+3_59 O-2_16 84.32(25) -2_455 . -104_445 N O-2_16 Co+3_59 O-2_16 180.0 104_333 . -104_445 N O-2_16 Mn+3_55 O-2_16 180.0 2_545 . -2_455 N O-2_16 Mn+3_55 O-2_16 84.32(25) 2_545 . 104_333 N O-2_16 Mn+3_55 O-2_16 95.68(25) 2_545 . -104_445 N O-2_16 Mn+3_55 O-2_16 95.68(25) -2_455 . 104_333 N O-2_16 Mn+3_55 O-2_16 84.32(25) -2_455 . -104_445 N O-2_16 Mn+3_55 O-2_16 180.0 104_333 . -104_445 N O-2_16 Co+2_59 O-2_16 113.15(18) 1_555 . -4_555 N O-2_16 Co+2_59 O-2_16 102.35(34) 1_555 . 103_353 N O-2_16 Co+2_59 O-2_16 113.15(18) 1_555 . -102_354 N O-2_16 Co+2_59 O-2_16 113.15(18) -4_555 . 103_353 N O-2_16 Co+2_59 O-2_16 102.35(34) -4_555 . -102_354 N O-2_16 Co+2_59 O-2_16 113.15(18) 103_353 . -102_354 N O-2_16 Mn+2_55 O-2_16 113.15(18) 1_555 . -4_555 N O-2_16 Mn+2_55 O-2_16 102.35(34) 1_555 . 103_353 N O-2_16 Mn+2_55 O-2_16 113.15(18) 1_555 . -102_354 N O-2_16 Mn+2_55 O-2_16 113.15(18) -4_555 . 103_353 N O-2_16 Mn+2_55 O-2_16 102.35(34) -4_555 . -102_354 N O-2_16 Mn+2_55 O-2_16 113.15(18) 103_353 . -102_354 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O-2_16 Co+3_59 1.934(4) . 4_554 N O-2_16 Co+3_59 1.934(4) . -2_455 N O-2_16 Co+3_59 2.200(6) . 103_555 N O-2_16 Mn+3_55 1.934(4) . 4_554 N O-2_16 Mn+3_55 1.934(4) . -2_455 N O-2_16 Mn+3_55 2.200(6) . 103_555 N O-2_16 Co+2_59 2.004(5) . 1_555 N O-2_16 Mn+2_55 2.004(5) . 1_555 N Co+3_59 O-2_16 1.934(4) . 2_545 N Co+3_59 O-2_16 1.934(4) . -2_455 N Co+3_59 O-2_16 2.200(6) . 103_555 N Co+3_59 O-2_16 1.934(4) . 104_445 N Co+3_59 O-2_16 2.200(6) . -103_435 N Co+3_59 O-2_16 1.934(4) . -104_444 N Co+3_59 Co+3_59 2.8592(5) . 103_545 N Co+3_59 Co+3_59 2.8592(5) . 103_555 N Co+3_59 Mn+3_55 2.8592(5) . 103_545 N Co+3_59 Mn+3_55 2.8592(5) . 103_555 N Mn+3_55 O-2_16 1.934(4) . 2_545 N Mn+3_55 O-2_16 1.934(4) . -2_455 N Mn+3_55 O-2_16 2.200(6) . 103_555 N Mn+3_55 O-2_16 1.934(4) . 104_445 N Mn+3_55 O-2_16 2.200(6) . -103_435 N Mn+3_55 O-2_16 1.934(4) . -104_444 N Mn+3_55 Co+3_59 2.8592(5) . 103_545 N Mn+3_55 Co+3_59 2.8592(5) . 103_555 N Mn+3_55 Mn+3_55 2.8592(5) . 103_545 N Mn+3_55 Mn+3_55 2.8592(5) . 103_555 N Co+2_59 O-2_16 2.004(5) . 1_555 N Co+2_59 O-2_16 2.004(5) . -4_555 N Co+2_59 O-2_16 2.004(5) . 103_565 N Co+2_59 O-2_16 2.004(5) . -102_344 N Mn+2_55 O-2_16 2.004(5) . 1_555 N Mn+2_55 O-2_16 2.004(5) . -4_555 N Mn+2_55 O-2_16 2.004(5) . 103_565 N Mn+2_55 O-2_16 2.004(5) . -102_344 N loop_ _pd_block_diffractogram_id 2010-01-13T14:34|MN1_5CO1_5O4_H_01|Agus_Purwanto|HRPD 2010-01-13T14:34|MN1_5CO1_5O4_H_02|Agus_Purwanto|XRD