data_aragoniteFig4D _audit_creation_date 2019-09-20 _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 6.0279 _cell_length_b 10.1940 _cell_length_c 16.8888 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 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 0.94731 0.20595 0.28438 0.01139 Uani 1.00 O2 O 0.58406 0.26488 0.04824 0.01139 Uani 1.00 O3 O 0.08405 0.48511 0.11533 0.01139 Uani 1.00 O4 O 0.45346 0.00291 0.36621 0.01139 Uani 1.00 O5 O 0.08405 0.26488 0.11533 0.01139 Uani 1.00 O6 O 0.36462 0.21353 0.38759 0.01139 Uani 1.00 O7 O 0.96518 0.00274 0.33302 0.01139 Uani 1.00 O8 O 0.58406 0.48511 0.04824 0.01139 Uani 1.00 C9 C 0.92794 0.12515 0.34444 0.00749 Uani 1.00 O10 O 0.86642 0.16873 0.41334 0.01385 Uani 1.00 Pu11 Pu 0.61661 0.38289 0.43433 0.00900 Uani 1.00 C12 C 0.58159 0.37500 0.08715 0.00749 Uani 1.00 O13 O 0.59114 0.37500 0.16358 0.01385 Uani 1.00 C14 C 0.08159 0.37500 0.07643 0.00749 Uani 1.00 O15 O 0.09114 0.37500 0.00000 0.01385 Uani 1.00 C16 C 0.42155 0.11764 0.33830 0.00749 Uani 1.00 O17 O 0.43181 0.14068 0.26338 0.01385 Uani 1.00 O18 O 0.90154 0.74053 0.29538 0.01139 Uani 1.00 O19 O -0.07154 0.39094 0.52084 0.01139 Uani 1.00 O20 O 0.35380 0.52340 0.38283 0.01139 Uani 1.00 O21 O 0.38341 0.74146 0.36801 0.01139 Uani 1.00 O22 O 0.97311 0.52888 0.28121 0.01139 Uani 1.00 O23 O -0.14853 0.48689 0.63878 0.01139 Uani 1.00 Ca24 Ca -0.83847 0.19647 0.51275 0.00900 Uani 1.00 C25 C 0.90609 0.62086 0.32610 0.00749 Uani 1.00 O26 O 0.83187 0.60588 0.39769 0.01385 Uani 1.00 C27 C -0.08163 0.38844 0.60048 0.00749 Uani 1.00 O28 O -0.00944 0.28085 0.63305 0.01385 Uani 1.00 C29 C 0.39134 0.62562 0.33752 0.00749 Uani 1.00 O30 O 0.42292 0.61120 0.26234 0.01385 Uani 1.00 O31 O 0.67304 0.37770 0.31836 0.00000 Uiso 1.00 O32 O 0.46616 0.35708 0.53224 0.00000 Uiso 1.00 H33 H 0.80030 0.31335 0.30341 0.00000 Uiso 1.00 Ca34 Ca 0.75888 0.12500 0.16300 0.00900 Uani 1.00 Ca35 Ca 0.26498 0.37613 0.24726 0.00900 Uani 1.00 Ca36 Ca 0.25887 0.12500 0.00058 0.00900 Uani 1.00 Ca37 Ca 0.75888 0.62500 0.16300 0.00900 Uani 1.00 Ca38 Ca 0.72526 0.84753 0.40630 0.00900 Uani 1.00 Ca39 Ca 0.23969 0.86674 0.24737 0.00900 Uani 1.00 Ca40 Ca 0.25887 0.62500 0.00058 0.00900 Uani 1.00 O41 O 0.58406 0.76488 0.04824 0.01139 Uani 1.00 O42 O 0.08405 0.98511 0.11533 0.01139 Uani 1.00 O43 O 0.08405 0.76488 0.11533 0.01139 Uani 1.00 O44 O 0.58406 0.98511 0.04824 0.01139 Uani 1.00 C45 C 0.58159 0.87500 0.08715 0.00749 Uani 1.00 O46 O 0.59114 0.87500 0.16358 0.01385 Uani 1.00 C47 C 0.08159 0.87500 0.07643 0.00749 Uani 1.00 O48 O 0.09114 0.87500 0.00000 0.01385 Uani 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 0.01270 0.00698 0.01449 -0.00015 -0.00756 0.00170 O2 0.01270 0.00698 0.01449 -0.00015 0.00756 -0.00170 O3 0.01270 0.00698 0.01449 0.00015 -0.00756 -0.00170 O4 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 O5 0.01270 0.00698 0.01449 -0.00015 -0.00756 0.00170 O6 0.01270 0.00698 0.01449 -0.00015 0.00756 -0.00170 O7 0.01270 0.00698 0.01449 0.00015 -0.00756 -0.00170 O8 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 C9 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O10 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 Pu11 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 C12 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O13 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 C14 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O15 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 C16 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O17 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 O18 0.01270 0.00698 0.01449 -0.00015 -0.00756 0.00170 O19 0.01270 0.00698 0.01449 -0.00015 0.00756 -0.00170 O20 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 O21 0.01270 0.00698 0.01449 -0.00015 0.00756 -0.00170 O22 0.01270 0.00698 0.01449 0.00015 -0.00756 -0.00170 O23 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 Ca24 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 C25 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O26 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 C27 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O28 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 C29 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O30 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 Ca34 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 Ca35 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 Ca36 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 Ca37 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 Ca38 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 Ca39 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 Ca40 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 O41 0.01270 0.00698 0.01449 -0.00015 0.00756 -0.00170 O42 0.01270 0.00698 0.01449 0.00015 -0.00756 -0.00170 O43 0.01270 0.00698 0.01449 -0.00015 -0.00756 0.00170 O44 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 C45 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O46 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 C47 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O48 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 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 C9 1.312 . S O1 H33 1.445 . S O2 C12 1.301 . S O3 C14 1.301 . S O4 C16 1.276 . S O5 C14 1.301 . S O6 C16 1.329 . S O7 C9 1.282 . S O8 C12 1.301 . S C9 O10 1.300 . D Pu11 O31 1.989 . S Pu11 O32 1.904 . S C12 O13 1.292 . D C14 O15 1.292 . D C16 O17 1.288 . D O18 C25 1.326 . S O19 C27 1.347 . S O20 C29 1.312 . S O21 C29 1.289 . S O22 C25 1.272 . S O23 C27 1.260 . S C25 O26 1.298 . D C27 O28 1.302 . D C29 O30 1.292 . D O41 C45 1.301 . S O42 C47 1.301 . S O43 C47 1.301 . S O44 C45 1.301 . S C45 O46 1.292 . D C47 O48 1.292 . D