data_calciteFig4B _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 -0.00041 0.00061 0.26592 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 0.49969 -0.00050 0.26580 0.00000 Uiso 1.00 C5 C 0.87417 0.00000 0.05386 0.00000 Uiso 1.00 C6 C 0.24849 0.25105 0.27056 0.00000 Uiso 1.00 C7 C 0.37417 0.00000 0.05386 0.00000 Uiso 1.00 C8 C 0.74751 0.25042 0.27064 0.00000 Uiso 1.00 O9 O 0.96863 -0.06283 0.10771 0.00000 Uiso 1.00 O10 O 0.34363 0.18395 0.31894 0.00000 Uiso 1.00 O11 O 0.87417 0.12567 0.05386 0.00000 Uiso 1.00 O12 O 0.25027 0.37782 0.27336 0.00000 Uiso 1.00 O13 O 0.77971 -0.06283 0.00000 0.00000 Uiso 1.00 O14 O 0.14591 0.19435 0.21653 0.00000 Uiso 1.00 O15 O 0.27971 0.06283 0.00000 0.00000 Uiso 1.00 O16 O 0.64781 0.30848 0.21580 0.00000 Uiso 1.00 O17 O 0.37417 -0.12567 0.05386 0.00000 Uiso 1.00 O18 O 0.74892 0.12357 0.27250 0.00000 Uiso 1.00 O19 O 0.46863 0.06283 0.10771 0.00000 Uiso 1.00 O20 O 0.84079 0.31639 0.32118 0.00000 Uiso 1.00 Ca21 Ca -0.00058 0.49895 0.26626 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 Ca24 Ca 0.49938 0.50150 0.26609 0.00000 Uiso 1.00 C25 C 0.87417 0.50000 0.05386 0.00000 Uiso 1.00 C26 C 0.24725 0.75017 0.27100 0.00000 Uiso 1.00 C27 C 0.37417 0.50000 0.05386 0.00000 Uiso 1.00 C28 C 0.74730 0.74992 0.27224 0.00000 Uiso 1.00 O29 O 0.96863 0.43717 0.10771 0.00000 Uiso 1.00 O30 O 0.34105 0.68364 0.32082 0.00000 Uiso 1.00 O31 O 0.87417 0.62567 0.05386 0.00000 Uiso 1.00 O32 O 0.24917 0.87703 0.27334 0.00000 Uiso 1.00 O33 O 0.77971 0.43717 0.00000 0.00000 Uiso 1.00 O34 O 0.14630 0.69294 0.21642 0.00000 Uiso 1.00 O35 O 0.27971 0.56283 0.00000 0.00000 Uiso 1.00 O36 O 0.64522 0.80483 0.21701 0.00000 Uiso 1.00 O37 O 0.37417 0.37433 0.05386 0.00000 Uiso 1.00 O38 O 0.75031 0.62326 0.27647 0.00000 Uiso 1.00 O39 O 0.46863 0.56283 0.10771 0.00000 Uiso 1.00 O40 O 0.84070 0.81874 0.32059 0.00000 Uiso 1.00 Pu41 Pu 0.69624 0.72657 0.65181 0.00000 Uiso 1.00 O42 O 0.57974 0.71506 0.54638 0.00000 Uiso 1.00 O43 O 0.82836 0.73790 0.75018 0.00000 Uiso 1.00 C44 C 0.25457 0.29351 0.62832 0.00000 Uiso 1.00 O45 O 0.36087 0.25282 0.68145 0.00000 Uiso 1.00 O46 O 0.26950 0.43264 0.60833 0.00000 Uiso 1.00 O47 O 0.14039 0.24017 0.58971 0.00000 Uiso 1.00 H48 H 0.36359 0.45217 0.64504 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 1.278 . A C6 O12 1.311 . A C6 O14 1.314 . A C7 O15 1.299 . A C7 O17 1.299 . A C7 O19 1.299 . A C8 O16 1.311 . A C8 O18 1.311 . A C8 O20 1.280 . A C25 O29 1.299 . A C25 O31 1.299 . A C25 O33 1.299 . A C26 O30 1.280 . A C26 O32 1.311 . A C26 O34 1.312 . A C27 O35 1.299 . A C27 O37 1.299 . A C27 O39 1.299 . A C28 O36 1.314 . A C28 O38 1.310 . A C28 O40 1.278 . A Pu41 O42 1.843 . S Pu41 O43 1.833 . S C44 O45 1.262 . A C44 O46 1.473 . A C44 O47 1.247 . A O46 H48 0.981 . S