data_Pu2O5_redo_11 _audit_creation_date 2019-09-27 _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 8.0905 _cell_length_b 6.5974 _cell_length_c 9.3646 _cell_angle_alpha 89.9995 _cell_angle_beta 116.1215 _cell_angle_gamma 90.0011 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 Pu1 Pu 0.24998 0.75010 0.24985 0.00604 Uani 1.00 O2 O 0.28942 0.45140 0.25851 0.01180 Uiso 1.00 O3 O 0.21025 0.04880 0.24062 0.01180 Uiso 1.00 O4 O 0.38615 0.21471 0.02588 0.01180 Uiso 1.00 O5 O 0.88420 0.28537 0.02589 0.01180 Uiso 1.00 Pu6 Pu 0.75002 0.75010 0.25015 0.00604 Uani 1.00 O7 O 0.71059 0.45140 0.24149 0.01180 Uiso 1.00 O8 O 0.78976 0.04880 0.25938 0.01180 Uiso 1.00 O9 O 0.61385 0.21471 0.47412 0.01180 Uiso 1.00 O10 O 0.11580 0.28537 0.47411 0.01180 Uiso 1.00 Pu11 Pu 0.75002 0.24990 0.75015 0.00604 Uani 1.00 O12 O 0.71059 0.54860 0.74149 0.01180 Uiso 1.00 O13 O 0.78976 0.95121 0.75938 0.01180 Uiso 1.00 O14 O 0.61385 0.78529 0.97412 0.01180 Uiso 1.00 O15 O 0.11580 0.71463 0.97411 0.01180 Uiso 1.00 Pu16 Pu 0.24998 0.24990 0.74985 0.00604 Uani 1.00 O17 O 0.28942 0.54860 0.75851 0.01180 Uiso 1.00 O18 O 0.21025 0.95121 0.74062 0.01180 Uiso 1.00 O19 O 0.38615 0.78529 0.52588 0.01180 Uiso 1.00 O20 O 0.88420 0.71463 0.52589 0.01180 Uiso 1.00 Pu21 Pu 0.50000 0.21063 0.25000 0.00762 Uani 1.00 O22 O 0.50000 0.84512 0.25000 0.01180 Uiso 1.00 Pu23 Pu 0.50000 0.78938 0.75000 0.00762 Uani 1.00 O24 O 0.50000 0.15488 0.75000 0.01180 Uiso 1.00 Pu25 Pu 0.00000 0.28949 0.25000 0.00722 Uani 1.00 O26 O 0.00000 0.65525 0.25000 0.01180 Uiso 1.00 Pu27 Pu 0.00000 0.71052 0.75000 0.00722 Uani 1.00 O28 O 0.00000 0.34475 0.75000 0.01180 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 Pu1 0.00657 0.00571 0.00798 -0.00043 0.00518 -0.00035 Pu6 0.00657 0.00571 0.00798 0.00043 0.00518 0.00035 Pu11 0.00657 0.00571 0.00798 -0.00043 0.00518 -0.00035 Pu16 0.00657 0.00571 0.00798 0.00043 0.00518 0.00035 Pu21 0.00667 0.00944 0.00627 -0.00000 0.00239 0.00000 Pu23 0.00667 0.00944 0.00627 -0.00000 0.00239 0.00000 Pu25 0.00981 0.00412 0.00819 0.00000 0.00438 0.00000 Pu27 0.00981 0.00412 0.00819 0.00000 0.00438 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 Pu1 O3 1.992 1_565 S Pu1 O22 2.117 . S Pu1 O2 1.992 . S Pu1 O26 2.118 . S Pu1 O15 2.331 1_554 S Pu1 O19 2.333 . S O2 Pu21 2.356 . S O2 Pu25 2.543 . S O3 Pu21 2.542 . S O3 Pu25 2.357 . S O3 Pu1 1.992 1_545 S O4 Pu21 1.885 . S O4 Pu16 2.333 1_554 S O5 Pu25 1.885 1_655 S O5 Pu11 2.331 1_554 S Pu6 O8 1.992 1_565 S Pu6 O22 2.117 . S Pu6 O7 1.992 . S Pu6 O26 2.118 1_655 S Pu6 O20 2.331 . S Pu6 O14 2.333 1_554 S O7 Pu21 2.356 . S O7 Pu25 2.543 1_655 S O8 Pu21 2.542 . S O8 Pu25 2.357 1_655 S O8 Pu6 1.992 1_545 S O9 Pu21 1.885 . S O9 Pu11 2.333 . S O10 Pu25 1.885 . S O10 Pu16 2.331 . S Pu11 O13 1.992 1_545 S Pu11 O24 2.117 . S Pu11 O12 1.992 . S Pu11 O28 2.118 1_655 S Pu11 O5 2.331 1_556 S O12 Pu23 2.356 . S O12 Pu27 2.543 1_655 S O13 Pu23 2.542 . S O13 Pu27 2.357 1_655 S O13 Pu11 1.992 1_565 S O14 Pu23 1.885 . S O14 Pu6 2.333 1_556 S O15 Pu27 1.885 . S O15 Pu1 2.331 1_556 S Pu16 O18 1.992 1_545 S Pu16 O24 2.117 . S Pu16 O17 1.992 . S Pu16 O28 2.118 . S Pu16 O4 2.333 1_556 S O17 Pu23 2.356 . S O17 Pu27 2.543 . S O18 Pu23 2.542 . S O18 Pu27 2.357 . S O18 Pu16 1.992 1_565 S O19 Pu23 1.885 . S O20 Pu27 1.885 1_655 S Pu21 O22 2.411 1_545 S O22 Pu21 2.411 1_565 S Pu23 O24 2.411 1_565 S O24 Pu23 2.411 1_545 S Pu25 O5 1.885 1_455 S Pu25 O8 2.357 1_455 S Pu25 O26 2.413 . S Pu25 O7 2.543 1_455 S O26 Pu6 2.118 1_455 S Pu27 O20 1.885 1_455 S Pu27 O13 2.357 1_455 S Pu27 O28 2.413 . S Pu27 O12 2.543 1_455 S O28 Pu11 2.118 1_455 S