data_aragoniteFig4 _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 5.0970 _cell_length_b 8.2524 _cell_length_c 6.0279 _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 0.47022 0.68135 0.91595 0.01139 Uani 1.00 O2 O 0.52977 0.18135 0.58406 0.01139 Uani 1.00 O3 O 0.97022 0.31865 0.08405 0.01139 Uani 1.00 O4 O 0.02977 0.81865 0.41595 0.01139 Uani 1.00 O5 O 0.52977 0.31865 0.08405 0.01139 Uani 1.00 O6 O 0.47022 0.81865 0.41595 0.01139 Uani 1.00 O7 O 0.02977 0.68135 0.91595 0.01139 Uani 1.00 O8 O 0.97022 0.18135 0.58406 0.01139 Uani 1.00 Ca9 Ca 0.25000 0.41620 0.75888 0.00900 Uani 1.00 C10 C 0.25000 0.76096 0.91842 0.00749 Uani 1.00 O11 O 0.25000 0.91738 0.90887 0.01385 Uani 1.00 Ca12 Ca 0.74999 0.91620 0.74114 0.00900 Uani 1.00 C13 C 0.74999 0.26096 0.58159 0.00749 Uani 1.00 O14 O 0.74999 0.41738 0.59114 0.01385 Uani 1.00 Ca15 Ca 0.74999 0.58380 0.24113 0.00900 Uani 1.00 C16 C 0.74999 0.23903 0.08159 0.00749 Uani 1.00 O17 O 0.74999 0.08262 0.09114 0.01385 Uani 1.00 Ca18 Ca 0.25000 0.08380 0.25887 0.00900 Uani 1.00 C19 C 0.25000 0.73903 0.41842 0.00749 Uani 1.00 O20 O 0.25000 0.58262 0.40886 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 0.00698 0.01449 0.01270 0.00170 -0.00015 -0.00756 O2 0.00698 0.01449 0.01270 -0.00170 -0.00015 0.00756 O3 0.00698 0.01449 0.01270 -0.00170 0.00015 -0.00756 O4 0.00698 0.01449 0.01270 0.00170 0.00015 0.00756 O5 0.00698 0.01449 0.01270 0.00170 -0.00015 -0.00756 O6 0.00698 0.01449 0.01270 -0.00170 -0.00015 0.00756 O7 0.00698 0.01449 0.01270 -0.00170 0.00015 -0.00756 O8 0.00698 0.01449 0.01270 0.00170 0.00015 0.00756 Ca9 0.00816 0.00724 0.01160 0.00000 0.00000 0.00025 C10 0.00856 0.00931 0.00460 0.00000 0.00000 -0.00151 O11 0.01605 0.00966 0.01583 0.00000 0.00000 -0.00277 Ca12 0.00816 0.00724 0.01160 0.00000 0.00000 -0.00025 C13 0.00856 0.00931 0.00460 0.00000 0.00000 0.00151 O14 0.01605 0.00966 0.01583 0.00000 0.00000 0.00277 Ca15 0.00816 0.00724 0.01160 0.00000 0.00000 0.00025 C16 0.00856 0.00931 0.00460 0.00000 0.00000 -0.00151 O17 0.01605 0.00966 0.01583 0.00000 0.00000 -0.00277 Ca18 0.00816 0.00724 0.01160 0.00000 0.00000 -0.00025 C19 0.00856 0.00931 0.00460 0.00000 0.00000 0.00151 O20 0.01605 0.00966 0.01583 0.00000 0.00000 0.00277 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 1.301 . S O2 C13 1.301 . S O3 C16 1.301 . S O4 C19 1.301 . S O5 C16 1.301 . S O6 C19 1.301 . S O7 C10 1.301 . S O8 C13 1.301 . S C10 O11 1.292 . D C13 O14 1.292 . D C16 O17 1.292 . D C19 O20 1.292 . D