data_G05_publ _pd_block_id 2012-01-05T09:45|G05|GfCo050|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2012-01-05T09:45 _audit_author_name GfCo050 _audit_update_record ; 2012-01-05T09:45 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions data_G05_overall _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 27 _refine_ls_goodness_of_fit_all 1.12 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2012-01-05T09:45|G05_phase1|GfCo050|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id ? # Information for phase 1 data_G05_phase_1 _pd_block_id 2012-01-05T09:45|G05_phase1|GfCo050|| #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name Zn050Co050Al2O4 _cell_length_a 8.09491(7) _cell_length_b 8.09491 _cell_length_c 8.09491 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 530.440(14) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F d -3 m" 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 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 Zn Zn1 0.125 0.125 0.125 0.5 Uiso 0.00521 8 Co Co1 0.125 0.125 0.125 0.464 Uiso 0.00521 8 Al Al1 0.125 0.125 0.125 0.036 Uiso 0.00521 8 Al Al2 0.5 0.5 0.5 0.982 Uiso 0.00449 16 Co Co2 0.5 0.5 0.5 0.018 Uiso 0.00449 16 O- O1 0.26415(12) 0.26415(12) 0.26415(12) 1.0 Uiso 0.00532 32 loop_ _atom_type_symbol _atom_type_number_in_cell Zn 4.0 Co 4.0 Al 16.0 O- 32.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Al0.50 Co0.13 O Zn0.13" _chemical_formula_weight 45.03 _cell_formula_units_Z 32 # MOLECULAR GEOMETRY 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 ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#