data_anhydriteSolidSource _audit_creation_date 2019-09-23 _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 7.0313 _cell_length_b 8.9728 _cell_length_c 6.8173 _cell_angle_alpha 84.1165 _cell_angle_beta 91.5950 _cell_angle_gamma 68.5902 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 0.78810 0.01448 0.33703 0.01077 Uani 1.00 Ca2 Ca 0.26672 -0.02976 0.71881 0.01077 Uani 1.00 Ca3 Ca 0.18373 0.44797 0.19493 0.01077 Uani 1.00 S4 S 0.30435 0.01514 0.24666 0.00881 Uani 1.00 S5 S 0.22260 0.55725 0.68194 0.00881 Uani 1.00 S6 S 0.72963 0.05096 0.85564 0.00881 Uani 1.00 S7 S 0.68004 0.43727 0.26837 0.00881 Uani 1.00 O8 O 0.28995 0.18460 0.19033 0.01495 Uani 1.00 O9 O 0.25570 0.70628 0.67991 0.01495 Uani 1.00 O10 O 0.74892 -0.07410 1.02175 0.01495 Uani 1.00 O11 O 0.70777 0.27544 0.37090 0.01495 Uani 1.00 O12 O 0.29882 -0.06276 0.06820 0.01495 Uani 1.00 O13 O 0.10904 0.54819 0.50030 0.01495 Uani 1.00 O14 O 0.76626 0.18578 0.93785 0.01495 Uani 1.00 O15 O 0.68680 0.54423 0.41759 0.01495 Uani 1.00 O16 O 0.12961 0.01248 0.36821 0.01614 Uani 1.00 O17 O 0.10977 0.52797 0.85565 0.01614 Uani 1.00 O18 O 0.51129 0.11935 0.75724 0.01625 Uani 1.00 O19 O 0.48170 0.50056 0.14886 0.01625 Uani 1.00 O20 O 0.49465 -0.06613 0.38079 0.01625 Uani 1.00 O21 O 0.43337 0.41677 0.70118 0.01625 Uani 1.00 O22 O 0.87152 -0.01554 0.70032 0.01614 Uani 1.00 O23 O 0.85428 0.42523 0.13847 0.01614 Uani 1.00 Pu24 Pu 0.82292 0.43794 0.76083 0.00000 Uiso 1.00 O25 O 1.05187 0.24494 0.69778 0.00000 Uiso 1.00 O26 O 0.64031 0.65286 0.80217 0.00000 Uiso 1.00 H27 H 0.44677 0.28942 0.72441 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 Ca1 0.00741 0.01314 0.00820 0.00000 -0.00000 -0.00000 Ca2 0.00741 0.01314 0.00820 0.00000 -0.00000 -0.00000 Ca3 0.00741 0.01314 0.00820 0.00000 -0.00000 -0.00000 S4 0.00730 0.00940 0.00686 0.00000 -0.00000 0.00000 S5 0.00730 0.00940 0.00686 0.00000 -0.00000 0.00000 S6 0.00730 0.00940 0.00686 0.00000 -0.00000 0.00000 S7 0.00730 0.00940 0.00686 0.00000 -0.00000 0.00000 O8 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O9 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O10 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O11 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O12 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O13 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O14 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O15 0.01698 0.01173 0.01126 0.00000 -0.00000 0.00000 O16 0.00759 0.02365 0.01190 0.00000 0.00271 0.00000 O17 0.00759 0.02365 0.01190 0.00000 0.00271 0.00000 O18 0.00759 0.02365 0.01190 0.00000 -0.00271 0.00000 O19 0.00759 0.02365 0.01190 0.00000 -0.00271 0.00000 O20 0.00759 0.02365 0.01190 0.00000 -0.00271 0.00000 O21 0.00759 0.02365 0.01190 0.00000 -0.00271 0.00000 O22 0.00759 0.02365 0.01190 0.00000 0.00271 0.00000 O23 0.00759 0.02365 0.01190 0.00000 0.00271 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 S4 O8 1.495 . D S4 O12 1.470 . D S4 O16 1.507 . S S4 O20 1.497 . S S5 O9 1.437 . D S5 O13 1.480 . D S5 O17 1.497 . S S5 O21 1.547 . S S6 O10 1.476 . D S6 O14 1.484 . D S6 O18 1.534 . S S6 O22 1.492 . S S7 O11 1.488 . D S7 O15 1.480 . D S7 O19 1.481 . S S7 O23 1.510 . S O21 H27 1.106 . S Pu24 O25 1.983 . S Pu24 O26 1.942 . S