data_aragoniteFig4C _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 0.92945 0.23440 0.28182 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 0.51068 0.05465 0.40813 0.01139 Uani 1.00 O5 O 0.08405 0.26488 0.11533 0.01139 Uani 1.00 O6 O 0.43689 0.24752 0.34298 0.01139 Uani 1.00 O7 O 0.97799 0.02488 0.31865 0.01139 Uani 1.00 O8 O 0.58406 0.48511 0.04824 0.01139 Uani 1.00 Ca9 Ca 0.75888 0.12500 0.16300 0.00900 Uani 1.00 C10 C 0.95756 0.14527 0.33563 0.00749 Uani 1.00 O11 O 0.95212 0.18665 0.40920 0.01385 Uani 1.00 Ca12 Ca 0.71302 0.39505 0.40883 0.00900 Uani 1.00 C13 C 0.58159 0.37500 0.08715 0.00749 Uani 1.00 O14 O 0.59114 0.37500 0.16358 0.01385 Uani 1.00 Ca15 Ca 0.24034 0.39428 0.24307 0.00900 Uani 1.00 C16 C 0.08159 0.37500 0.07643 0.00749 Uani 1.00 O17 O 0.09114 0.37500 0.00000 0.01385 Uani 1.00 Ca18 Ca 0.25887 0.12500 0.00058 0.00900 Uani 1.00 C19 C 0.46610 0.12176 0.33811 0.00749 Uani 1.00 O20 O 0.47837 0.06324 0.27077 0.01385 Uani 1.00 O21 O 0.93003 0.73992 0.29635 0.01139 Uani 1.00 O22 O 0.58406 0.76488 0.04824 0.01139 Uani 1.00 O23 O 0.08405 0.98511 0.11533 0.01139 Uani 1.00 O24 O 0.41110 0.53023 0.36535 0.01139 Uani 1.00 O25 O 0.08405 0.76488 0.11533 0.01139 Uani 1.00 O26 O 0.45238 0.74837 0.35646 0.01139 Uani 1.00 O27 O 0.91119 0.51883 0.29581 0.01139 Uani 1.00 O28 O 0.58406 0.98511 0.04824 0.01139 Uani 1.00 Ca29 Ca 0.75888 0.62500 0.16300 0.00900 Uani 1.00 C30 C 0.91275 0.62979 0.33528 0.00749 Uani 1.00 O31 O 0.88081 0.63035 0.41044 0.01385 Uani 1.00 Ca32 Ca 0.76261 0.87360 0.40863 0.00900 Uani 1.00 C33 C 0.58159 0.87500 0.08715 0.00749 Uani 1.00 O34 O 0.59114 0.87500 0.16358 0.01385 Uani 1.00 Ca35 Ca 0.25776 0.86518 0.23960 0.00900 Uani 1.00 C36 C 0.08159 0.87500 0.07643 0.00749 Uani 1.00 O37 O 0.09114 0.87500 0.00000 0.01385 Uani 1.00 Ca38 Ca 0.25887 0.62500 0.00058 0.00900 Uani 1.00 C39 C 0.42795 0.63530 0.32480 0.00749 Uani 1.00 O40 O 0.40937 0.62691 0.24569 0.01385 Uani 1.00 O41 O -0.24665 0.32541 0.66389 0.01139 Uani 1.00 O42 O 0.03270 0.20002 0.61293 0.01139 Uani 1.00 C43 C -0.11847 0.29123 0.61138 0.00749 Uani 1.00 O44 O -0.09583 0.37523 0.54338 0.01385 Uani 1.00 Pu45 Pu 0.21882 0.11402 0.49905 0.00900 Uani 1.00 O46 O 0.09538 -0.05458 0.49409 0.00000 Uiso 1.00 O47 O 0.32797 0.28648 0.50351 0.00000 Uiso 1.00 H48 H 0.06207 0.35525 0.52771 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 0.01270 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 Ca9 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 C10 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O11 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 Ca12 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 C13 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O14 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 Ca15 0.01160 0.00816 0.00724 0.00000 0.00025 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 Ca18 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 C19 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O20 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 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 O24 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 O25 0.01270 0.00698 0.01449 -0.00015 -0.00756 0.00170 O26 0.01270 0.00698 0.01449 -0.00015 0.00756 -0.00170 O27 0.01270 0.00698 0.01449 0.00015 -0.00756 -0.00170 O28 0.01270 0.00698 0.01449 0.00015 0.00756 0.00170 Ca29 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 C30 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O31 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 Ca32 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 C33 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O34 0.01583 0.01605 0.00966 0.00000 0.00277 0.00000 Ca35 0.01160 0.00816 0.00724 0.00000 0.00025 0.00000 C36 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O37 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 Ca38 0.01160 0.00816 0.00724 0.00000 -0.00025 0.00000 C39 0.00460 0.00856 0.00931 0.00000 0.00151 0.00000 O40 0.01583 0.01605 0.00966 0.00000 0.00277 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 C43 0.00460 0.00856 0.00931 0.00000 -0.00151 0.00000 O44 0.01583 0.01605 0.00966 0.00000 -0.00277 0.00000 Pu45 0.01160 0.00816 0.00724 0.00000 -0.00025 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 C10 1.296 . S O2 C13 1.301 . S O3 C16 1.301 . S O4 C19 1.392 . S O5 C16 1.301 . S O6 C19 1.297 . S O7 C10 1.266 . S O8 C13 1.301 . S C10 O11 1.313 . D C13 O14 1.292 . D C16 O17 1.292 . D C19 O20 1.286 . D O21 C30 1.305 . S O22 C33 1.301 . S O23 C36 1.301 . S O24 C39 1.275 . S O25 C36 1.301 . S O26 C39 1.279 . S O27 C30 1.313 . S O28 C33 1.301 . S C30 O31 1.284 . D C33 O34 1.292 . D C36 O37 1.292 . D C39 O40 1.343 . D O41 C43 1.227 . S O42 C43 1.302 . S C43 O44 1.439 . D O44 H48 1.009 . S Pu45 O46 1.875 . S Pu45 O47 1.879 . S