data_calciteFig4F _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 0.02564 -0.03048 0.26898 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 0.53074 -0.00204 0.26566 0.00000 Uiso 1.00 C5 C 0.87417 0.00000 0.05386 0.00000 Uiso 1.00 C6 C 0.26910 0.24905 0.27554 0.00000 Uiso 1.00 C7 C 0.37417 0.00000 0.05386 0.00000 Uiso 1.00 C8 C 0.77438 0.19723 0.29982 0.00000 Uiso 1.00 O9 O 0.96863 -0.06283 0.10771 0.00000 Uiso 1.00 O10 O 0.39783 0.20457 0.31264 0.00000 Uiso 1.00 O11 O 0.87417 0.12567 0.05386 0.00000 Uiso 1.00 O12 O 0.24400 0.37327 0.28231 0.00000 Uiso 1.00 O13 O 0.77971 -0.06283 0.00000 0.00000 Uiso 1.00 O14 O 0.17017 0.17559 0.23194 0.00000 Uiso 1.00 O15 O 0.27971 0.06283 0.00000 0.00000 Uiso 1.00 O16 O 0.72281 0.17270 0.21943 0.00000 Uiso 1.00 O17 O 0.37417 -0.12567 0.05386 0.00000 Uiso 1.00 O18 O 0.81215 0.09928 0.35096 0.00000 Uiso 1.00 O19 O 0.46863 0.06283 0.10771 0.00000 Uiso 1.00 O20 O 0.78690 0.31678 0.33088 0.00000 Uiso 1.00 Ca21 Ca -0.00724 0.49575 0.26811 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 0.27444 0.72572 0.26925 0.00000 Uiso 1.00 C26 C 0.37417 0.50000 0.05386 0.00000 Uiso 1.00 C27 C 0.75162 0.73316 0.27580 0.00000 Uiso 1.00 O28 O 0.96863 0.43717 0.10771 0.00000 Uiso 1.00 O29 O 0.36827 0.64654 0.30927 0.00000 Uiso 1.00 O30 O 0.87417 0.62567 0.05386 0.00000 Uiso 1.00 O31 O 0.28739 0.85169 0.28078 0.00000 Uiso 1.00 O32 O 0.77971 0.43717 0.00000 0.00000 Uiso 1.00 O33 O 0.15737 0.68435 0.21739 0.00000 Uiso 1.00 O34 O 0.27971 0.56283 0.00000 0.00000 Uiso 1.00 O35 O 0.66056 0.79701 0.21969 0.00000 Uiso 1.00 O36 O 0.37417 0.37433 0.05386 0.00000 Uiso 1.00 O37 O 0.73433 0.60713 0.28448 0.00000 Uiso 1.00 O38 O 0.46863 0.56283 0.10771 0.00000 Uiso 1.00 O39 O 0.86139 0.79034 0.32043 0.00000 Uiso 1.00 Pu40 Pu 0.52527 0.43940 0.32260 0.00000 Uiso 1.00 H41 H 0.52301 0.49058 0.15477 0.00000 Uiso 1.00 O42 O 0.49274 0.46395 0.44521 0.00000 Uiso 1.00 O43 O 0.57501 0.39874 0.19923 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 1.299 . A C6 O12 1.305 . A C6 O14 1.298 . A C7 O15 1.299 . A C7 O17 1.299 . A C7 O19 1.299 . A C8 O16 1.288 . A C8 O18 1.302 . A C8 O20 1.322 . A C24 O28 1.299 . A C24 O30 1.299 . A C24 O32 1.299 . A C25 O29 1.282 . A C25 O31 1.317 . A C25 O33 1.320 . A C26 O34 1.299 . A C26 O36 1.299 . A C26 O38 1.299 . A C27 O35 1.307 . A C27 O37 1.317 . A C27 O39 1.280 . A Pu40 O42 1.846 . S Pu40 O43 1.914 . S