data_aragoniteAqSource _audit_creation_date 2019-09-23 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic # Submission details _publ_contact_author_address University of Michigan _publ_contact_author_name Benjamin Gebarski and Udo Becker _publ_section_journal Geochimica et cosmochimica acta _publ_section_title Quantum-Mechanical Determination of the Incorporation of Pentavalent Plutonium into Carbonate and Sulfate Minerals loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 5.0160 _cell_length_b 11.4230 _cell_length_c 7.3620 _cell_angle_alpha 122.9352 _cell_angle_beta 90.5393 _cell_angle_gamma 95.4621 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy O1 O 0.47343 0.75419 0.98247 0.02231 Uani 1.00 O2 O 0.48467 0.24614 0.55532 0.01334 Uani 1.00 O3 O 0.97308 0.12458 -0.12822 0.02260 Uani 1.00 O4 O 0.05735 0.73334 0.42692 0.01305 Uani 1.00 O5 O 0.61128 0.23761 0.04564 0.02231 Uani 1.00 O6 O 0.48227 0.84148 0.48251 0.01334 Uani 1.00 O7 O 0.03798 0.67605 0.84650 0.02260 Uani 1.00 O8 O 0.91310 0.23994 0.65590 0.01305 Uani 1.00 Pu9 Pu 0.21131 0.45146 0.71382 0.01287 Uani 1.00 C10 C 0.24662 0.77431 0.93015 0.01192 Uani 1.00 O11 O 0.21077 0.89208 0.95223 0.02092 Uani 1.00 Ca12 Ca 0.78242 0.81963 0.74467 0.01318 Uani 1.00 C13 C 0.70803 0.30315 0.67117 0.01007 Uani 1.00 O14 O 0.73845 0.44005 0.80479 0.01752 Uani 1.00 Ca15 Ca 0.72717 0.66316 0.15419 0.01287 Uani 1.00 C16 C 0.76463 0.14723 0.00036 0.01192 Uani 1.00 O17 O 0.75146 0.06414 0.07057 0.02092 Uani 1.00 Ca18 Ca 0.28528 0.14056 0.19688 0.01318 Uani 1.00 C19 C 0.31193 0.74205 0.47018 0.01007 Uani 1.00 O20 O 0.40892 0.65319 0.50345 0.01752 Uani 1.00 O21 O 0.11825 0.36546 0.41924 0.00000 Uiso 1.00 O22 O 0.27783 0.52098 1.00563 0.00000 Uiso 1.00 H23 H 0.96143 0.17997 0.80029 0.00000 Uiso 1.00 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.00666 0.01928 0.01328 0.00192 -0.00015 -0.00891 O2 0.00666 0.01928 0.01328 -0.00192 -0.00015 0.00891 O3 0.00666 0.01928 0.01328 -0.00192 0.00015 -0.00891 O4 0.00666 0.01928 0.01328 0.00192 0.00015 0.00891 O5 0.00666 0.01928 0.01328 0.00192 -0.00015 -0.00891 O6 0.00666 0.01928 0.01328 -0.00192 -0.00015 0.00891 O7 0.00666 0.01928 0.01328 -0.00192 0.00015 -0.00891 O8 0.00666 0.01928 0.01328 0.00192 0.00015 0.00891 Pu9 0.00779 0.00963 0.01212 0.00000 0.00000 0.00029 C10 0.00817 0.01239 0.00481 -0.00000 0.00000 -0.00178 O11 0.01532 0.01285 0.01655 -0.00000 0.00000 -0.00327 Ca12 0.00779 0.00963 0.01212 -0.00000 0.00000 -0.00029 C13 0.00817 0.01239 0.00481 -0.00000 -0.00000 0.00178 O14 0.01532 0.01285 0.01655 0.00000 0.00000 0.00327 Ca15 0.00779 0.00963 0.01212 0.00000 0.00000 0.00029 C16 0.00817 0.01239 0.00481 -0.00000 0.00000 -0.00178 O17 0.01532 0.01285 0.01655 -0.00000 0.00000 -0.00327 Ca18 0.00779 0.00963 0.01212 -0.00000 0.00000 -0.00029 C19 0.00817 0.01239 0.00481 -0.00000 -0.00000 0.00178 O20 0.01532 0.01285 0.01655 0.00000 0.00000 0.00327 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type O1 C10 1.278 . S O2 C13 1.283 . S O3 C16 1.364 . S O4 C19 1.294 . S O5 C16 1.245 . S O6 C19 1.315 . S O7 C10 1.322 . S O8 C13 1.283 . S O8 H23 1.574 . S Pu9 O21 1.861 . S Pu9 O22 1.854 . S C10 O11 1.295 . S C13 O14 1.310 . S C16 O17 1.302 . S C19 O20 1.300 . S