############################################################################### # Tabira, Y.;Withers, R.L.;Minervini, L.;Grimes, R.W. (2000) # Journal of Solid State Chemistry 153, 16-25 # Systematic structural change in selected rare earth oxide pyrochlores\ # as determined by wide-angle CBED and a comparison with the results o # # CIF by ICSD-for-WWW, Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr) # NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html ############################################################################### data_150208-ICSD _database_code_ICSD 150208 _audit_creation_date 2006-04-01 _chemical_name_systematic 'Disamarium dizirconate' _chemical_formula_structural 'Sm2 (Zr2 O7)' _chemical_formula_sum 'O7 Sm2 Zr2' _publ_section_title 'O7 Sm2 Zr2' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Solid State Chemistry' 2000 153 16 25 JSSCBI loop_ _publ_author_name Tabira, Y.;Withers, R.L.;Minervini, L.;Grimes, R.W. _cell_length_a 10.587(1) _cell_length_b 10.587(1) _cell_length_c 10.587(1) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 1186.64 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x,y,z' 2 'x,1/2+y,1/2+z' 3 '1/2+x,y,1/2+z' 4 '1/2+x,1/2+y,z' 5 'x,1/4-y,1/4-z' 6 'x,3/4-y,3/4-z' 7 '1/2+x,1/4-y,3/4-z' 8 '1/2+x,3/4-y,1/4-z' 9 '1/4+x,-y,1/4+z' 10 '1/4+x,1/2-y,3/4+z' 11 '3/4+x,-y,3/4+z' 12 '3/4+x,1/2-y,1/4+z' 13 '1/4-z,1/4-y,x' 14 '1/4-z,3/4-y,1/2+x' 15 '3/4-z,1/4-y,1/2+x' 16 '3/4-z,3/4-y,x' 17 '1/4+z,-y,1/4+x' 18 '1/4+z,1/2-y,3/4+x' 19 '3/4+z,-y,3/4+x' 20 '3/4+z,1/2-y,1/4+x' 21 '1/4-y,x,1/4-z' 22 '1/4-y,1/2+x,3/4-z' 23 '3/4-y,x,3/4-z' 24 '3/4-y,1/2+x,1/4-z' 25 '-y,1/4+x,1/4+z' 26 '-y,3/4+x,3/4+z' 27 '1/2-y,1/4+x,3/4+z' 28 '1/2-y,3/4+x,1/4+z' 29 '1/4-y,1/4-z,x' 30 '1/4-y,3/4-z,1/2+x' 31 '3/4-y,1/4-z,1/2+x' 32 '3/4-y,3/4-z,x' 33 '-y,1/4+z,1/4+x' 34 '-y,3/4+z,3/4+x' 35 '1/2-y,1/4+z,3/4+x' 36 '1/2-y,3/4+z,1/4+x' 37 'x,1/4-z,1/4-y' 38 'x,3/4-z,3/4-y' 39 '1/2+x,1/4-z,3/4-y' 40 '1/2+x,3/4-z,1/4-y' 41 '1/4+x,-z,1/4+y' 42 '1/4+x,1/2-z,3/4+y' 43 '3/4+x,-z,3/4+y' 44 '3/4+x,1/2-z,1/4+y' 45 '1/4+x,1/4+z,-y' 46 '1/4+x,3/4+z,1/2-y' 47 '3/4+x,1/4+z,1/2-y' 48 '3/4+x,3/4+z,-y' 49 'x,z,y' 50 'x,1/2+z,1/2+y' 51 '1/2+x,z,1/2+y' 52 '1/2+x,1/2+z,y' 53 '1/4-z,x,1/4-y' 54 '1/4-z,1/2+x,3/4-y' 55 '3/4-z,x,3/4-y' 56 '3/4-z,1/2+x,1/4-y' 57 '-z,1/4+x,1/4+y' 58 '-z,3/4+x,3/4+y' 59 '1/2-z,1/4+x,3/4+y' 60 '1/2-z,3/4+x,1/4+y' 61 '1/4+z,1/4+x,-y' 62 '1/4+z,3/4+x,1/2-y' 63 '3/4+z,1/4+x,1/2-y' 64 '3/4+z,3/4+x,-y' 65 'z,x,y' 66 'z,1/2+x,1/2+y' 67 '1/2+z,x,1/2+y' 68 '1/2+z,1/2+x,y' 69 '1/4+y,1/4+x,-z' 70 '1/4+y,3/4+x,1/2-z' 71 '3/4+y,1/4+x,1/2-z' 72 '3/4+y,3/4+x,-z' 73 'y,x,z' 74 'y,1/2+x,1/2+z' 75 '1/2+y,x,1/2+z' 76 '1/2+y,1/2+x,z' 77 '1/4+y,-z,1/4+x' 78 '1/4+y,1/2-z,3/4+x' 79 '3/4+y,-z,3/4+x' 80 '3/4+y,1/2-z,1/4+x' 81 'y,z,x' 82 'y,1/2+z,1/2+x' 83 '1/2+y,z,1/2+x' 84 '1/2+y,1/2+z,x' 85 '1/4+x,1/4+y,-z' 86 '1/4+x,3/4+y,1/2-z' 87 '3/4+x,1/4+y,1/2-z' 88 '3/4+x,3/4+y,-z' 89 '-z,1/4+y,1/4+x' 90 '-z,3/4+y,3/4+x' 91 '1/2-z,1/4+y,3/4+x' 92 '1/2-z,3/4+y,1/4+x' 93 'z,y,x' 94 'z,1/2+y,1/2+x' 95 '1/2+z,y,1/2+x' 96 '1/2+z,1/2+y,x' 97 '-x,-y,-z' 98 '-x,1/2-y,1/2-z' 99 '1/2-x,-y,1/2-z' 100 '1/2-x,1/2-y,-z' 101 '-x,3/4+y,3/4+z' 102 '-x,1/4+y,1/4+z' 103 '1/2-x,3/4+y,1/4+z' 104 '1/2-x,1/4+y,3/4+z' 105 '3/4-x,y,3/4-z' 106 '3/4-x,1/2+y,1/4-z' 107 '1/4-x,y,1/4-z' 108 '1/4-x,1/2+y,3/4-z' 109 '3/4+z,3/4+y,-x' 110 '3/4+z,1/4+y,1/2-x' 111 '1/4+z,3/4+y,1/2-x' 112 '1/4+z,1/4+y,-x' 113 '3/4-z,y,3/4-x' 114 '3/4-z,1/2+y,1/4-x' 115 '1/4-z,y,1/4-x' 116 '1/4-z,1/2+y,3/4-x' 117 '3/4+y,-x,3/4+z' 118 '3/4+y,1/2-x,1/4+z' 119 '1/4+y,-x,1/4+z' 120 '1/4+y,1/2-x,3/4+z' 121 'y,3/4-x,3/4-z' 122 'y,1/4-x,1/4-z' 123 '1/2+y,3/4-x,1/4-z' 124 '1/2+y,1/4-x,3/4-z' 125 '3/4+y,3/4+z,-x' 126 '3/4+y,1/4+z,1/2-x' 127 '1/4+y,3/4+z,1/2-x' 128 '1/4+y,1/4+z,-x' 129 'y,3/4-z,3/4-x' 130 'y,1/4-z,1/4-x' 131 '1/2+y,3/4-z,1/4-x' 132 '1/2+y,1/4-z,3/4-x' 133 '-x,3/4+z,3/4+y' 134 '-x,1/4+z,1/4+y' 135 '1/2-x,3/4+z,1/4+y' 136 '1/2-x,1/4+z,3/4+y' 137 '3/4-x,z,3/4-y' 138 '3/4-x,1/2+z,1/4-y' 139 '1/4-x,z,1/4-y' 140 '1/4-x,1/2+z,3/4-y' 141 '3/4-x,3/4-z,y' 142 '3/4-x,1/4-z,1/2+y' 143 '1/4-x,3/4-z,1/2+y' 144 '1/4-x,1/4-z,y' 145 '-x,-z,-y' 146 '-x,1/2-z,1/2-y' 147 '1/2-x,-z,1/2-y' 148 '1/2-x,1/2-z,-y' 149 '3/4+z,-x,3/4+y' 150 '3/4+z,1/2-x,1/4+y' 151 '1/4+z,-x,1/4+y' 152 '1/4+z,1/2-x,3/4+y' 153 'z,3/4-x,3/4-y' 154 'z,1/4-x,1/4-y' 155 '1/2+z,3/4-x,1/4-y' 156 '1/2+z,1/4-x,3/4-y' 157 '3/4-z,3/4-x,y' 158 '3/4-z,1/4-x,1/2+y' 159 '1/4-z,3/4-x,1/2+y' 160 '1/4-z,1/4-x,y' 161 '-z,-x,-y' 162 '-z,1/2-x,1/2-y' 163 '1/2-z,-x,1/2-y' 164 '1/2-z,1/2-x,-y' 165 '3/4-y,3/4-x,z' 166 '3/4-y,1/4-x,1/2+z' 167 '1/4-y,3/4-x,1/2+z' 168 '1/4-y,1/4-x,z' 169 '-y,-x,-z' 170 '-y,1/2-x,1/2-z' 171 '1/2-y,-x,1/2-z' 172 '1/2-y,1/2-x,-z' 173 '3/4-y,z,3/4-x' 174 '3/4-y,1/2+z,1/4-x' 175 '1/4-y,z,1/4-x' 176 '1/4-y,1/2+z,3/4-x' 177 '-y,-z,-x' 178 '-y,1/2-z,1/2-x' 179 '1/2-y,-z,1/2-x' 180 '1/2-y,1/2-z,-x' 181 '3/4-x,3/4-y,z' 182 '3/4-x,1/4-y,1/2+z' 183 '1/4-x,3/4-y,1/2+z' 184 '1/4-x,1/4-y,z' 185 'z,3/4-y,3/4-x' 186 'z,1/4-y,1/4-x' 187 '1/2+z,3/4-y,1/4-x' 188 '1/2+z,1/4-y,3/4-x' 189 '-z,-y,-x' 190 '-z,1/2-y,1/2-x' 191 '1/2-z,-y,1/2-x' 192 '1/2-z,1/2-y,-x' loop_ _atom_type_symbol _atom_type_oxidation_number Sm3+ 3. Zr4+ 4. O2- -2. 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_B_iso_or_equiv _atom_site_occupancy Sm1 Sm3+ 16 d 0.5 0.5 0.5 0.75 1. Zr1 Zr4+ 16 c 0. 0. 0. 0.5 1. O1 O2- 48 f 0.342 0.125 0.125 0.25 1. O2 O2- 8 b 0.375 0.375 0.375 0.5 1. #End of data_150208-ICSD