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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_wustite _publ_author_name 'Yamamoto, Akiji' _publ_author_address ;National Institute for Research in Inorganic Materials Namiki, Sakura-Mura Niihari-Gun Ibaraki 305 Japan ; _publ_section_title ;Modulated Structure of Wustite (Fe~1-x~O) (Three-Dimensional Modulation) ; _journal_name_full 'Acta Crystallographica Section B' _journal_volume 38 _journal_year 1982 _journal_page_first 1451 _journal_page_last 1456 _journal_paper_doi https://doi.org/10.1107/S056774088200613X _publ_contact_author_name 'Yamamoto, Akiji' _publ_contact_author_address ;National Institute for Research in Inorganic Materials Namiki, Sakura-Mura Niihari-Gun Ibaraki 305 Japan ; _publ_contact_author_email ? _chemical_name_mineral Wustite _chemical_formula_sum 'Fe0.902 O' _cell_length_a 4.30(4) _cell_length_b 4.30(4) _cell_length_c 4.30(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_formula_units_Z ? _cell_modulation_dimension 3 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.398 0 0 2 0 0.398 0 3 0 0 0.398 _space_group_crystal_system cubic _space_group_ssg_name_WJJ P:Fm3m:Pm3m loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5,x6 2 -x1,-x2,x3,-x4,-x5,x6 3 -x1,x2,-x3,-x4,x5,-x6 4 x1,-x2,-x3,x4,-x5,-x6 5 x3,x1,x2,x6,x4,x5 6 x3,-x1,-x2,x6,-x4,-x5 7 -x3,-x1,x2,-x6,-x4,x5 8 -x3,x1,-x2,-x6,x4,-x5 9 x2,x3,x1,x5,x6,x4 10 -x2,x3,-x1,-x5,x6,-x4 11 x2,-x3,-x1,x5,-x6,-x4 12 -x2,-x3,x1,-x5,-x6,x4 13 x2,x1,-x3,x5,x4,-x6 14 -x2,-x1,-x3,-x5,-x4,-x6 15 x2,-x1,x3,x5,-x4,x6 16 -x2,x1,x3,-x5,x4,x6 17 x1,x3,-x2,x4,x6,-x5 18 -x1,x3,x2,-x4,x6,x5 19 -x1,-x3,-x2,-x4,-x6,-x5 20 x1,-x3,x2,x4,-x6,x5 21 x3,x2,-x1,x6,x5,-x4 22 x3,-x2,x1,x6,-x5,x4 23 -x3,x2,x1,-x6,x5,x4 24 -x3,-x2,-x1,-x6,-x5,-x4 25 -x1,-x2,-x3,-x4,-x5,\-x6 26 x1,x2,-x3,x4,x5,-x6 27 x1,-x2,x3,x4,-x5,x6 28 -x1,x2,x3,-x4,x5,x6 29 -x3,-x1,-x2,-x6,-x4,-x5 30 -x3,x1,x2,-x6,x4,x5 31 x3,x1,-x2,x6,x4,-x5 32 x3,-x1,x2,x6,-x4,x5 33 -x2,-x3,-x1,-x5,-x6,-x4 34 x2,-x3,x1,x5,-x6,x4 35 -x2,x3,x1,-x5,x6,x4 36 x2,x3,-x1,x5,x6,-x4 37 -x2,-x1,x3,-x5,-x4,x6 38 x2,x1,x3,x5,x4,x6 39 -x2,x1,-x3,-x5,x4,-x6 40 x2,-x1,-x3,x5,-x4,-x6 41 -x1,-x3,x2,-x4,-x6,x5 42 x1,-x3,-x2,x4,-x6,-x5 43 x1,x3,x2,x4,x6,x5 44 -x1,x3,-x2,-x4,x6,-x5 45 -x3,-x2,x1,-x6,-x5,x4 46 -x3,x2,-x1,-x6,x5,-x4 47 x3,-x2,-x1,x6,-x5,-x4 48 x3,x2,x1,x6,x5,x4 49 1/2+x1,1/2+x2,x3,x4,x5,x6 50 1/2-x1,1/2-x2,x3,-x4,-x5,x6 51 1/2-x1,1/2+x2,-x3,-x4,x5,-x6 52 1/2+x1,1/2-x2,-x3,x4,-x5,-x6 53 1/2+x3,1/2+x1,x2,x6,x4,x5 54 1/2+x3,1/2-x1,-x2,x6,-x4,-x5 55 1/2-x3,1/2-x1,x2,-x6,-x4,x5 56 1/2-x3,1/2+x1,-x2,-x6,x4,-x5 57 1/2+x2,1/2+x3,x1,x5,x6,x4 58 1/2-x2,1/2+x3,-x1,-x5,x6,-x4 59 1/2+x2,1/2-x3,-x1,x5,-x6,-x4 60 1/2-x2,1/2-x3,x1,-x5,-x6,x4 61 1/2+x2,1/2+x1,-x3,x5,x4,-x6 62 1/2-x2,1/2-x1,-x3,-x5,-x4,-x6 63 1/2+x2,1/2-x1,x3,x5,-x4,x6 64 1/2-x2,1/2+x1,x3,-x5,x4,x6 65 1/2+x1,1/2+x3,-x2,x4,x6,-x5 66 1/2-x1,1/2+x3,x2,-x4,x6,x5 67 1/2-x1,1/2-x3,-x2,-x4,-x6,-x5 68 1/2+x1,1/2-x3,x2,x4,-x6,x5 69 1/2+x3,1/2+x2,-x1,x6,x5,-x4 70 1/2+x3,1/2-x2,x1,x6,-x5,x4 71 1/2-x3,1/2+x2,x1,-x6,x5,x4 72 1/2-x3,1/2-x2,-x1,-x6,-x5,-x4 73 1/2-x1,1/2-x2,-x3,-x4,-x5,-x6 74 1/2+x1,1/2+x2,-x3,x4,x5,-x6 75 1/2+x1,1/2-x2,x3,x4,-x5,x6 76 1/2-x1,1/2+x2,x3,-x4,x5,x6 77 1/2-x3,1/2-x1,-x2,-x6,-x4,-x5 78 1/2-x3,1/2+x1,x2,-x6,x4,x5 79 1/2+x3,1/2+x1,-x2,x6,x4,-x5 80 1/2+x3,1/2-x1,x2,x6,-x4,x5 81 1/2-x2,1/2-x3,-x1,-x5,-x6,-x4 82 1/2+x2,1/2-x3,x1,x5,-x6,x4 83 1/2-x2,1/2+x3,x1,-x5,x6,x4 84 1/2+x2,1/2+x3,-x1,x5,x6,-x4 85 1/2-x2,1/2-x1,x3,-x5,-x4,x6 86 1/2+x2,1/2+x1,x3,x5,x4,x6 87 1/2-x2,1/2+x1,-x3,-x5,x4,-x6 88 1/2+x2,1/2-x1,-x3,x5,-x4,-x6 89 1/2-x1,1/2-x3,x2,-x4,-x6,x5 90 1/2+x1,1/2-x3,-x2,x4,-x6,-x5 91 1/2+x1,1/2+x3,x2,x4,x6,x5 92 1/2-x1,1/2+x3,-x2,-x4,x6,-x5 93 1/2-x3,1/2-x2,x1,-x6,-x5,x4 94 1/2-x3,1/2+x2,-x1,-x6,x5,-x4 95 1/2+x3,1/2-x2,-x1,x6,-x5,-x4 96 1/2+x3,1/2+x2,x1,x6,x5,x4 97 1/2+x1,x2,1/2+x3,x4,x5,x6 98 1/2-x1,-x2,1/2+x3,-x4,-x5,x6 99 1/2-x1,x2,1/2-x3,-x4,x5,-x6 100 1/2+x1,-x2,1/2-x3,x4,-x5,-x6 101 1/2+x3,x1,1/2+x2,x6,x4,x5 102 1/2+x3,-x1,1/2-x2,x6,-x4,-x5 103 1/2-x3,-x1,1/2+x2,-x6,-x4,x5 104 1/2-x3,x1,1/2-x2,-x6,x4,-x5 105 1/2+x2,x3,1/2+x1,x5,x6,x4 106 1/2-x2,x3,1/2-x1,-x5,x6,-x4 107 1/2+x2,-x3,1/2-x1,x5,-x6,-x4 108 1/2-x2,-x3,1/2+x1,-x5,-x6,x4 109 1/2+x2,x1,1/2-x3,x5,x4,-x6 110 1/2-x2,-x1,1/2-x3,-x5,-x4,-x6 111 1/2+x2,-x1,1/2+x3,x5,-x4,x6 112 1/2-x2,x1,1/2+x3,-x5,x4,x6 113 1/2+x1,x3,1/2-x2,x4,x6,-x5 114 1/2-x1,x3,1/2+x2,-x4,x6,x5 115 1/2-x1,-x3,1/2-x2,-x4,-x6,-x5 116 1/2+x1,-x3,1/2+x2,x4,-x6,x5 117 1/2+x3,x2,1/2-x1,x6,x5,-x4 118 1/2+x3,-x2,1/2+x1,x6,-x5,x4 119 1/2-x3,x2,1/2+x1,-x6,x5,x4 120 1/2-x3,-x2,1/2-x1,-x6,-x5,-x4 121 1/2-x1,-x2,1/2-x3,-x4,-x5,-x6 122 1/2+x1,x2,1/2-x3,x4,x5,-x6 123 1/2+x1,-x2,1/2+x3,x4,-x5,x6 124 1/2-x1,x2,1/2+x3,-x4,x5,x6 125 1/2-x3,-x1,1/2-x2,-x6,-x4,-x5 126 1/2-x3,x1,1/2+x2,-x6,x4,x5 127 1/2+x3,x1,1/2-x2,x6,x4,-x5 128 1/2+x3,-x1,1/2+x2,x6,-x4,x5 129 1/2-x2,-x3,1/2-x1,-x5,-x6,-x4 130 1/2+x2,-x3,1/2+x1,x5,-x6,x4 131 1/2-x2,x3,1/2+x1,-x5,x6,x4 132 1/2+x2,x3,1/2-x1,x5,x6,-x4 133 1/2-x2,-x1,1/2+x3,-x5,-x4,x6 134 1/2+x2,x1,1/2+x3,x5,x4,x6 135 1/2-x2,x1,1/2-x3,-x5,x4,-x6 136 1/2+x2,-x1,1/2-x3,x5,-x4,-x6 137 1/2-x1,-x3,1/2+x2,-x4,-x6,x5 138 1/2+x1,-x3,1/2-x2,x4,-x6,-x5 139 1/2+x1,x3,1/2+x2,x4,x6,x5 140 1/2-x1,x3,1/2-x2,-x4,x6,-x5 141 1/2-x3,-x2,1/2+x1,-x6,-x5,x4 142 1/2-x3,x2,1/2-x1,-x6,x5,-x4 143 1/2+x3,-x2,1/2-x1,x6,-x5,-x4 144 1/2+x3,x2,1/2+x1,x6,x5,x4 145 x1,1/2+x2,1/2+x3,x4,x5,x6 146 -x1,1/2-x2,1/2+x3,-x4,-x5,x6 147 -x1,1/2+x2,1/2-x3,-x4,x5,-x6 148 x1,1/2-x2,1/2-x3,x4,-x5,-x6 149 x3,1/2+x1,1/2+x2,x6,x4,x5 150 x3,1/2-x1,1/2-x2,x6,-x4,-x5 151 -x3,1/2-x1,1/2+x2,-x6,-x4,x5 152 -x3,1/2+x1,1/2-x2,-x6,x4,-x5 153 x2,1/2+x3,1/2+x1,x5,x6,x4 154 -x2,1/2+x3,1/2-x1,-x5,x6,-x4 155 x2,1/2-x3,1/2-x1,x5,-x6,-x4 156 -x2,1/2-x3,1/2+x1,-x5,-x6,x4 157 x2,1/2+x1,1/2-x3,x5,x4,-x6 158 -x2,1/2-x1,1/2-x3,-x5,-x4,-x6 159 x2,1/2-x1,1/2+x3,x5,-x4,x6 160 -x2,1/2+x1,1/2+x3,-x5,x4,x6 161 x1,1/2+x3,1/2-x2,x4,x6,-x5 162 -x1,1/2+x3,1/2+x2,-x4,x6,x5 163 -x1,1/2-x3,1/2-x2,-x4,-x6,-x5 164 x1,1/2-x3,1/2+x2,x4,-x6,x5 165 x3,1/2+x2,1/2-x1,x6,x5,-x4 166 x3,1/2-x2,1/2+x1,x6,-x5,x4 167 -x3,1/2+x2,1/2+x1,-x6,x5,x4 168 -x3,1/2-x2,1/2-x1,-x6,-x5,-x4 169 -x1,1/2-x2,1/2-x3,-x4,-x5,-x6 170 x1,1/2+x2,1/2-x3,x4,x5,-x6 171 x1,1/2-x2,1/2+x3,x4,-x5,x6 172 -x1,1/2+x2,1/2+x3,-x4,x5,x6 173 -x3,1/2-x1,1/2-x2,-x6,-x4,-x5 174 -x3,1/2+x1,1/2+x2,-x6,x4,x5 175 x3,1/2+x1,1/2-x2,x6,x4,-x5 176 x3,1/2-x1,1/2+x2,x6,-x4,x5 177 -x2,1/2-x3,1/2-x1,-x5,-x6,-x4 178 x2,1/2-x3,1/2+x1,x5,-x6,x4 179 -x2,1/2+x3,1/2+x1,-x5,x6,x4 180 x2,1/2+x3,1/2-x1,x5,x6,-x4 181 -x2,1/2-x1,1/2+x3,-x5,-x4,x6 182 x2,1/2+x1,1/2+x3,x5,x4,x6 183 -x2,1/2+x1,1/2-x3,-x5,x4,-x6 184 x2,1/2-x1,1/2-x3,x5,-x4,-x6 185 -x1,1/2-x3,1/2+x2,-x4,-x6,x5 186 x1,1/2-x3,1/2-x2,x4,-x6,-x5 187 x1,1/2+x3,1/2+x2,x4,x6,x5 188 -x1,1/2+x3,1/2-x2,-x4,x6,-x5 189 -x3,1/2-x2,1/2+x1,-x6,-x5,x4 190 -x3,1/2+x2,1/2-x1,-x6,x5,-x4 191 x3,1/2-x2,1/2-x1,x6,-x5,-x4 192 x3,1/2+x2,1/2+x1,x6,x5,x4 _diffrn_ambient_temperature ? _diffrn_source x-ray _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_satellite_order_max 1 _diffrn_special_details ;Satellites were also mesured using CoK\a. ; _exptl_crystal_type_of_structure mod _refine_ls_wR_factor_all ? _reflns_number_gt 152 _refine_ls_R_factor_gt 0.110 _refine_ls_wR_factor_gt ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 110 0.057 Sat1 '1st-order satellites (Mo)' 42 0.166 Sat1Co '1st-order satellites (Co)' 42 0.176 loop_ _atom_type_symbol Fe O _refine_special_details ;WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Fe(1) Fe 0.77 4 0 0 0 0.0063(9) Uiso Fe(2) Fe 0.06(1) 8 0.25 0.25 0.25 0.032(7) Uiso O O 1.0 4 0.5 0 0 0.015(2) Uiso loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.398 0 0 2 0 0.398 0 3 0 0 0.398 4 0.398 0.398 0 5 0 0.398 0.398 6 0.398 0 0.398 7 0.398 -0.398 0 8 0.398 0 -0.398 9 0 0.398 -0.398 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Fe1x1 Fe(1) x 1 Fe1y2 Fe(1) y 2 Fe1z3 Fe(1) z 3 Fe1x4 Fe(1) x 4 Fe1y4 Fe(1) y 4 Fe1y5 Fe(1) y 5 Fe1z5 Fe(1) z 5 Fe1x6 Fe(1) x 6 Fe1z6 Fe(1) z 6 Fe1x7 Fe(1) x 7 Fe1y7 Fe(1) y 7 Fe1x8 Fe(1) x 8 Fe1z8 Fe(1) z 8 Fe1y9 Fe(1) y 9 Fe1z9 Fe(1) z 9 Fe2x1 Fe(2) x 1 Fe2y2 Fe(2) y 2 Fe2z3 Fe(2) z 3 Fe2x4 Fe(2) x 4 Fe2y4 Fe(2) y 4 Fe2z4 Fe(2) z 4 Fe2x5 Fe(2) x 5 Fe2y5 Fe(2) y 5 Fe2z5 Fe(2) z 5 Fe2x6 Fe(2) x 6 Fe2y6 Fe(2) y 6 Fe2z6 Fe(2) z 6 Fe2x7 Fe(2) x 7 Fe2y7 Fe(2) y 7 Fe2z7 Fe(2) z 7 Fe2y8 Fe(2) y 8 Fe2x8 Fe(2) x 8 Fe2z8 Fe(2) z 8 Fe2x9 Fe(2) x 9 Fe2y9 Fe(2) y 9 Fe2z9 Fe(2) z 9 Ox1 O x 1 Oy2 O y 2 Oz3 O z 3 Ox4 O x 4 Oy4 O y 4 Oy5 O y 5 Oz5 O z 5 Ox6 O x 6 Oz6 O z 6 Ox7 O x 7 Oy7 O y 7 Ox8 O x 8 Oz8 O z 8 Oy9 O y 9 Oz9 O z 9 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Fe1x1 -0.0139(4) 0 Fe1y2 -0.0139(4) 0 Fe1z3 -0.0139(4) 0 Fe1x4 -0.0033(4) 0 Fe1y4 -0.0033(4) 0 Fe1y5 -0.0033(4) 0 Fe1z5 -0.0033(4) 0 Fe1x6 -0.0033(4) 0 Fe1z6 -0.0033(4) 0 Fe1x7 -0.0033(4) 0 Fe1y7 0.0033(4) 0 Fe1x8 -0.0033(4) 0 Fe1z8 0.0033(4) 0 Fe1y9 -0.0033(4) 0 Fe1z9 0.0033(4) 0 Fe2x1 0.0256(161) 0 Fe2y2 0.0256(161) 0 Fe2z3 0.0256(161) 0 Fe2x4 -0.0051(72) 0 Fe2y4 -0.0051(72) 0 Fe2z4 0 0.0234(52) Fe2x5 0 0.0234(52) Fe2y5 -0.0051(72) 0 Fe2z5 -0.0051(72) 0 Fe2x6 -0.0051(72) 0 Fe2y6 0 0.0234(52) Fe2z6 -0.0051(72) 0 Fe2x7 -0.0051(72) 0 Fe2y7 0.0051(72) 0 Fe2z7 0 -0.0234(52) Fe2y8 0 -0.0234(52) Fe2x8 -0.0051(72) 0 Fe2z8 0.0051(72) 0 Fe2x9 0 -0.0234(52) Fe2y9 -0.0051(72) 0 Fe2z9 0.0051(72) 0 Ox1 0.0078(19) 0 Oy2 0.0078(19) 0 Oz3 0.0078(19) 0 Ox4 -0.0119(14) 0 Oy4 -0.0119(14) 0 Oy5 -0.0119(14) 0 Oz5 -0.0119(14) 0 Ox6 -0.0119(14) 0 Oz6 -0.0119(14) 0 Ox7 -0.0119(14) 0 Oy7 0.0119(14) 0 Ox8 -0.0119(14) 0 Oz8 0.0119(14) 0 Oy9 -0.0119(14) 0 Oz9 0.0119(14) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Fe1o1 Fe(1) 1 Fe1o2 Fe(1) 2 Fe1o3 Fe(1) 3 Fe1o4 Fe(1) 4 Fe1o5 Fe(1) 5 Fe1o6 Fe(1) 6 Fe1o7 Fe(1) 7 Fe1o8 Fe(1) 8 Fe1o9 Fe(1) 9 Fe2o1 Fe(2) 1 Fe2o2 Fe(2) 2 Fe2o3 Fe(2) 3 Fe2o4 Fe(2) 4 Fe2o5 Fe(2) 5 Fe2o6 Fe(2) 6 Fe2o7 Fe(2) 7 Fe2o8 Fe(2) 8 Fe2o9 Fe(2) 9 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos Fe1o1 -0.16(1) Fe1o2 -0.16(1) Fe1o3 -0.16(1) Fe1o4 -0.05(1) Fe1o5 -0.05(1) Fe1o6 -0.05(1) Fe1o7 -0.05(1) Fe1o8 -0.05(1) Fe1o9 -0.05(1) Fe2o1 0.06(1) Fe2o2 0.06(1) Fe2o3 0.06(1) Fe2o4 0.03(1) Fe2o5 0.03(1) Fe2o6 0.03(1) Fe2o7 0.03(1) Fe2o8 0.03(1) Fe2o9 0.03(1) loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Fe1U1 Fe(1) Uiso 1 Fe1U2 Fe(1) Uiso 2 Fe1U3 Fe(1) Uiso 3 Fe1U4 Fe(1) Uiso 4 Fe1U5 Fe(1) Uiso 5 Fe1U6 Fe(1) Uiso 6 Fe1U7 Fe(1) Uiso 7 Fe1U8 Fe(1) Uiso 8 Fe1U9 Fe(1) Uiso 9 OU1 O Uiso 1 OU2 O Uiso 2 OU3 O Uiso 3 OU4 O Uiso 4 OU5 O Uiso 5 OU6 O Uiso 6 OU7 O Uiso 7 OU8 O Uiso 8 OU9 O Uiso 9 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos Fe1U1 0.000(1) Fe1U2 0.000(1) Fe1U3 0.000(1) Fe1U4 0.001(1) Fe1U5 0.001(1) Fe1U6 0.001(1) Fe1U7 0.001(1) Fe1U8 0.001(1) Fe1U9 0.001(1) OU1 0.002(2) OU2 0.002(2) OU3 0.002(2) OU4 0.008(1) OU5 0.008(1) OU6 0.008(1) OU7 0.008(1) OU8 0.008(1) OU9 0.008(1)