#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300279.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_2300279 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 'Co0.15 Cr0.42 Mn0.19 O' _chemical_formula_weight 56.56 _chemical_name_systematic ' ?' _space_group_IT_number 227 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 32 _cell_length_a 8.3777(10) _cell_length_b 8.3777 _cell_length_c 8.3777 _cell_volume 588.00(7) _pd_block_id 2010-02-12T08:55|MN0_4CO0_6CR2O4_phase1|Agus_Purwanto|| _pd_phase_name 'F d -3 m, choice 2' _[local]_cod_data_source_file db5075.cif _[local]_cod_data_source_block MN0_4CO0_6CR2O4_phase_1 _[local]_cod_cif_authors_sg_H-M 'F d -3 m' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (52 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_cell_volume 588.01(22) _cod_database_code 2300279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+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 0.26254(8) 0.26254(8) 0.26254(8) 1.0 Uiso 0.0056(4) 32 Cr Cr+3_5 0.5 0.5 0.5 0.831(6) Uiso 0.0107(7) 16 Co Co+2_5 0.125 0.125 0.125 0.580(14) Uiso 0.0122(32) 8 Mn Mn+2_5 0.125 0.125 0.125 0.420(14) Uiso 0.019(4) 8 Mn Mn+3_5 0.5 0.5 0.5 0.169(6) Uiso 0.087(17) 16 loop_ _atom_type_symbol _atom_type_number_in_cell Cr 13.297 Co 4.641 O- 32.0 Mn 3.359 Mn 2.703 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 Cr+3_52 O-2_16 Cr+3_52 95.87(4) -4_654 . -5_555 n Cr+3_52 O-2_16 Cr+3_52 95.87(4) -4_654 . -6_645 n Cr+3_52 O-2_16 Co+2_59 120.993(30) -4_564 . 1_555 n Cr+3_52 O-2_16 Mn+2_55 120.993(30) -4_554 . 1_555 n Cr+3_52 O-2_16 Mn+3_55 0.0 -4_554 . -4_554 n Cr+3_52 O-2_16 Mn+3_55 95.87(4) -4_554 . -5_455 n Cr+3_52 O-2_16 Mn+3_55 95.87(4) -4_554 . -6_545 n Cr+3_52 O-2_16 Cr+3_52 95.87(4) -5_555 . -6_645 n Cr+3_52 O-2_16 Co+2_59 120.993(30) -5_465 . 1_555 n Cr+3_52 O-2_16 Mn+2_55 120.993(30) -5_455 . 1_555 n Cr+3_52 O-2_16 Mn+3_55 95.87(4) -5_455 . -4_554 n Cr+3_52 O-2_16 Mn+3_55 0.0 -5_455 . -5_455 n Cr+3_52 O-2_16 Mn+3_55 95.87(4) -5_455 . -6_545 n Cr+3_52 O-2_16 Co+2_59 120.993(30) -6_555 . 1_555 n Cr+3_52 O-2_16 Mn+2_55 120.993(30) -6_545 . 1_555 n Cr+3_52 O-2_16 Mn+3_55 95.87(4) -6_545 . -4_554 n Cr+3_52 O-2_16 Mn+3_55 95.87(4) -6_545 . -5_455 n Cr+3_52 O-2_16 Mn+3_55 0.0 -6_545 . -6_545 n Co+2_59 O-2_16 Mn+2_55 0.0 1_555 . 1_555 n Co+2_59 O-2_16 Mn+3_55 120.993(30) 1_555 . -4_554 n Co+2_59 O-2_16 Mn+3_55 120.993(30) 1_555 . -5_455 n Co+2_59 O-2_16 Mn+3_55 120.993(30) 1_555 . -6_545 n Mn+2_55 O-2_16 Mn+3_55 120.993(30) 1_555 . -4_554 n Mn+2_55 O-2_16 Mn+3_55 120.993(30) 1_555 . -5_455 n Mn+2_55 O-2_16 Mn+3_55 120.993(30) 1_555 . -6_545 n Mn+3_55 O-2_16 Mn+3_55 95.87(4) -4_554 . -5_455 n Mn+3_55 O-2_16 Mn+3_55 95.87(4) -4_554 . -6_545 n Mn+3_55 O-2_16 Mn+3_55 95.87(4) -5_455 . -6_545 n O-2_16 Cr+3_52 O-2_16 83.81(4) 4_556 . 5_655 n O-2_16 Cr+3_52 O-2_16 83.81(4) 4_556 . 6_565 n O-2_16 Cr+3_52 O-2_16 180.0 4_556 . -4_555 n O-2_16 Cr+3_52 O-2_16 96.19(4) 4_556 . -5_456 n O-2_16 Cr+3_52 O-2_16 96.19(4) 4_556 . -6_546 n O-2_16 Cr+3_52 O-2_16 83.81(4) 5_655 . 6_565 n O-2_16 Cr+3_52 O-2_16 96.19(4) 5_655 . -4_555 n O-2_16 Cr+3_52 O-2_16 180.0 5_655 . -5_456 n O-2_16 Cr+3_52 O-2_16 96.19(4) 5_655 . -6_546 n O-2_16 Cr+3_52 O-2_16 96.19(4) 6_565 . -4_555 n O-2_16 Cr+3_52 O-2_16 96.19(4) 6_565 . -5_456 n O-2_16 Cr+3_52 O-2_16 180.0 6_565 . -6_546 n O-2_16 Cr+3_52 O-2_16 83.81(4) -4_555 . -5_456 n O-2_16 Cr+3_52 O-2_16 83.81(4) -4_555 . -6_546 n O-2_16 Cr+3_52 O-2_16 83.81(4) -5_456 . -6_546 n O-2_16 Co+2_59 O-2_16 109.471(5) 1_555 . 107_434 n O-2_16 Co+2_59 O-2_16 109.471(9) 1_555 . 111_434 n O-2_16 Co+2_59 O-2_16 109.471(5) 1_555 . -105_445 n O-2_16 Co+2_59 O-2_16 109.471(5) 107_434 . 111_434 n O-2_16 Co+2_59 O-2_16 109.471(9) 107_434 . -105_445 n O-2_16 Co+2_59 O-2_16 109.471(5) 111_434 . -105_445 n O-2_16 Mn+2_55 O-2_16 109.471(5) 1_555 . 107_434 n O-2_16 Mn+2_55 O-2_16 109.471(9) 1_555 . 111_434 n O-2_16 Mn+2_55 O-2_16 109.471(5) 1_555 . -105_445 n O-2_16 Mn+2_55 O-2_16 109.471(5) 107_434 . 111_434 n O-2_16 Mn+2_55 O-2_16 109.471(9) 107_434 . -105_445 n O-2_16 Mn+2_55 O-2_16 109.471(5) 111_434 . -105_445 n O-2_16 Mn+3_55 O-2_16 83.81(4) 4_556 . 5_655 n O-2_16 Mn+3_55 O-2_16 83.81(4) 4_556 . 6_565 n O-2_16 Mn+3_55 O-2_16 180.0 4_556 . -4_555 n O-2_16 Mn+3_55 O-2_16 96.19(4) 4_556 . -5_456 n O-2_16 Mn+3_55 O-2_16 96.19(4) 4_556 . -6_546 n O-2_16 Mn+3_55 O-2_16 83.81(4) 5_655 . 6_565 n O-2_16 Mn+3_55 O-2_16 96.19(4) 5_655 . -4_555 n O-2_16 Mn+3_55 O-2_16 180.0 5_655 . -5_456 n O-2_16 Mn+3_55 O-2_16 96.19(4) 5_655 . -6_546 n O-2_16 Mn+3_55 O-2_16 96.19(4) 6_565 . -4_555 n O-2_16 Mn+3_55 O-2_16 96.19(4) 6_565 . -5_456 n O-2_16 Mn+3_55 O-2_16 180.0 6_565 . -6_546 n O-2_16 Mn+3_55 O-2_16 83.81(4) -4_555 . -5_456 n O-2_16 Mn+3_55 O-2_16 83.81(4) -4_555 . -6_546 n O-2_16 Mn+3_55 O-2_16 83.81(4) -5_456 . -6_546 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 Cr+3_52 1.9949(7) . -4_555 n O-2_16 Cr+3_52 1.9949(7) . -5_555 n O-2_16 Cr+3_52 1.9949(7) . -6_555 n O-2_16 Co+2_59 1.9958(12) . 1_555 n O-2_16 Mn+2_55 1.9958(12) . 1_555 n O-2_16 Mn+3_55 1.9949(7) . -4_555 n O-2_16 Mn+3_55 1.9949(7) . -5_555 n O-2_16 Mn+3_55 1.9949(7) . -6_555 n Cr+3_52 O-2_16 1.9949(7) . 4_556 n Cr+3_52 O-2_16 1.9949(7) . 5_655 n Cr+3_52 O-2_16 1.9949(7) . 6_565 n Cr+3_52 O-2_16 1.9949(7) . -4_555 n Cr+3_52 O-2_16 1.9949(7) . -5_555 n Cr+3_52 O-2_16 1.9949(7) . -6_555 n Cr+3_52 Cr+3_52 2.9620(4) . 4_556 n Cr+3_52 Cr+3_52 2.96198(26) . 5_655 n Cr+3_52 Cr+3_52 2.96198(26) . 6_565 n Cr+3_52 Cr+3_52 2.9620(4) . -4_555 n Cr+3_52 Cr+3_52 2.96198(26) . -5_555 n Cr+3_52 Cr+3_52 2.96198(26) . -6_555 n Cr+3_52 Mn+3_55 2.9620(4) . 4_556 n Cr+3_52 Mn+3_55 2.96198(26) . 5_655 n Cr+3_52 Mn+3_55 2.96198(26) . 6_565 n Cr+3_52 Mn+3_55 2.9620(4) . -4_555 n Cr+3_52 Mn+3_55 2.96198(26) . -5_555 n Cr+3_52 Mn+3_55 2.96198(26) . -6_555 n Co+2_59 O-2_16 1.9958(12) . 1_555 n Co+2_59 O-2_16 1.9958(12) . 107_555 n Co+2_59 O-2_16 1.9958(12) . 111_555 n Co+2_59 O-2_16 1.9958(12) . -105_544 n Mn+2_55 O-2_16 1.9958(12) . 1_555 n Mn+2_55 O-2_16 1.9958(12) . 107_555 n Mn+2_55 O-2_16 1.9958(12) . 111_555 n Mn+2_55 O-2_16 1.9958(12) . -105_544 n Mn+3_55 O-2_16 1.9949(7) . 4_556 n Mn+3_55 O-2_16 1.9949(7) . 5_655 n Mn+3_55 O-2_16 1.9949(7) . 6_565 n Mn+3_55 O-2_16 1.9949(7) . -4_555 n Mn+3_55 O-2_16 1.9949(7) . -5_555 n Mn+3_55 O-2_16 1.9949(7) . -6_555 n Mn+3_55 Cr+3_52 2.9620(4) . 4_556 n Mn+3_55 Cr+3_52 2.96198(26) . 5_655 n Mn+3_55 Cr+3_52 2.96198(26) . 6_565 n Mn+3_55 Cr+3_52 2.9620(4) . -4_555 n Mn+3_55 Cr+3_52 2.96198(26) . -5_555 n Mn+3_55 Cr+3_52 2.96198(26) . -6_555 n Mn+3_55 Mn+3_55 2.9620(4) . 4_556 n Mn+3_55 Mn+3_55 2.96198(26) . 5_655 n Mn+3_55 Mn+3_55 2.96198(26) . 6_565 n Mn+3_55 Mn+3_55 2.9620(4) . -4_555 n Mn+3_55 Mn+3_55 2.96198(26) . -5_555 n Mn+3_55 Mn+3_55 2.96198(26) . -6_555 n loop_ _pd_block_diffractogram_id 2010-02-12T08:55|MN0_4CO0_6CR2O4_H_01|Agus_Purwanto|HRPD 2010-02-12T08:55|MN0_4CO0_6CR2O4_H_02|Agus_Purwanto|XRD