data_calciteFig4E _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 8.4276 _cell_length_b 10.3330 _cell_length_c 14.7489 _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 Ca1 Ca 0.01226 -0.01496 0.27105 0.00000 Uiso 1.00 Ca2 Ca 0.62417 0.25000 0.05386 0.00000 Uiso 1.00 Ca3 Ca 0.12417 0.25000 0.05386 0.00000 Uiso 1.00 Ca4 Ca 0.51984 -0.00550 0.26634 0.00000 Uiso 1.00 C5 C 0.87417 0.00000 0.05386 0.00000 Uiso 1.00 C6 C 0.27210 0.25440 0.26711 0.00000 Uiso 1.00 C7 C 0.37417 0.00000 0.05386 0.00000 Uiso 1.00 C8 C 0.82767 0.20861 0.33204 0.00000 Uiso 1.00 O9 O 0.96863 -0.06283 0.10771 0.00000 Uiso 1.00 O10 O 0.39829 0.20838 0.30637 0.00000 Uiso 1.00 O11 O 0.87417 0.12567 0.05386 0.00000 Uiso 1.00 O12 O 0.24710 0.37866 0.27487 0.00000 Uiso 1.00 O13 O 0.77971 -0.06283 0.00000 0.00000 Uiso 1.00 O14 O 0.17557 0.18254 0.22098 0.00000 Uiso 1.00 O15 O 0.27971 0.06283 0.00000 0.00000 Uiso 1.00 O16 O 0.75532 0.13774 0.27123 0.00000 Uiso 1.00 O17 O 0.37417 -0.12567 0.05386 0.00000 Uiso 1.00 O18 O 0.94100 0.15963 0.37915 0.00000 Uiso 1.00 O19 O 0.46863 0.06283 0.10771 0.00000 Uiso 1.00 O20 O 0.79062 0.33211 0.34327 0.00000 Uiso 1.00 Ca21 Ca -0.01014 0.49559 0.26691 0.00000 Uiso 1.00 Ca22 Ca 0.62417 0.75000 0.05386 0.00000 Uiso 1.00 Ca23 Ca 0.12417 0.75000 0.05386 0.00000 Uiso 1.00 C24 C 0.87417 0.50000 0.05386 0.00000 Uiso 1.00 C25 C 0.26194 0.73660 0.26847 0.00000 Uiso 1.00 C26 C 0.37417 0.50000 0.05386 0.00000 Uiso 1.00 C27 C 0.74147 0.74787 0.28036 0.00000 Uiso 1.00 O28 O 0.96863 0.43717 0.10771 0.00000 Uiso 1.00 O29 O 0.36012 0.66023 0.30684 0.00000 Uiso 1.00 O30 O 0.87417 0.62567 0.05386 0.00000 Uiso 1.00 O31 O 0.27445 0.86399 0.27557 0.00000 Uiso 1.00 O32 O 0.77971 0.43717 0.00000 0.00000 Uiso 1.00 O33 O 0.14026 0.69337 0.22083 0.00000 Uiso 1.00 O34 O 0.27971 0.56283 0.00000 0.00000 Uiso 1.00 O35 O 0.65566 0.79651 0.21504 0.00000 Uiso 1.00 O36 O 0.37417 0.37433 0.05386 0.00000 Uiso 1.00 O37 O 0.74637 0.62227 0.29355 0.00000 Uiso 1.00 O38 O 0.46863 0.56283 0.10771 0.00000 Uiso 1.00 O39 O 0.82079 0.82468 0.33226 0.00000 Uiso 1.00 Pu40 Pu 0.53038 0.44275 0.31747 0.00000 Uiso 1.00 H41 H 0.55260 0.47194 0.15354 0.00000 Uiso 1.00 O42 O 0.48553 0.46520 0.44190 0.00000 Uiso 1.00 O43 O 0.61066 0.39547 0.18988 0.00000 Uiso 1.00 Ca44 Ca 0.37491 0.75457 0.74067 0.00000 Uiso 1.00 C45 C 0.29692 0.30225 0.75605 0.00000 Uiso 1.00 O46 O 0.18704 0.39408 0.75635 0.00000 Uiso 1.00 O47 O 0.26115 0.18312 0.76014 0.00000 Uiso 1.00 O48 O 0.44658 0.34189 0.75016 0.00000 Uiso 1.00 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 C5 O9 1.299 . A C5 O11 1.299 . A C5 O13 1.299 . A C6 O10 1.301 . A C6 O12 1.306 . A C6 O14 1.295 . A C7 O15 1.299 . A C7 O17 1.299 . A C7 O19 1.299 . A C8 O16 1.309 . A C8 O18 1.285 . A C8 O20 1.324 . A C24 O28 1.299 . A C24 O30 1.299 . A C24 O32 1.299 . A C25 O29 1.276 . A C25 O31 1.325 . A C25 O33 1.321 . A C26 O34 1.299 . A C26 O36 1.299 . A C26 O38 1.299 . A C27 O35 1.305 . A C27 O37 1.313 . A C27 O39 1.289 . A Pu40 O42 1.888 . S Pu40 O43 2.059 . S C45 O46 1.326 . A C45 O47 1.269 . A C45 O48 1.329 . A