data_celestineAqSource _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 6.5105 _cell_length_b 9.9165 _cell_length_c 6.5198 _cell_angle_alpha 100.0151 _cell_angle_beta 96.0047 _cell_angle_gamma 84.4992 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 O1 O 0.30476 0.41251 0.94310 0.01736 Uani 1.00 O2 O 0.87042 0.04181 0.06735 0.01687 Uani 1.00 O3 O 0.65336 0.51811 0.43796 0.01691 Uani 1.00 O4 O 0.19345 0.93770 0.49107 0.01771 Uani 1.00 O5 O 0.62385 0.61639 0.11627 0.01736 Uani 1.00 O6 O 0.28011 0.99350 0.87721 0.01687 Uani 1.00 O7 O 0.22786 0.37448 0.55817 0.01691 Uani 1.00 O8 O 0.86892 0.10056 0.45283 0.01771 Uani 1.00 Sr9 Sr 0.17408 0.21512 0.17130 0.01492 Uani 1.00 Sr10 Sr 0.63922 0.34283 0.72096 0.01488 Uani 1.00 Sr11 Sr 0.84006 0.76640 0.89673 0.01492 Uani 1.00 S12 S 0.13421 0.39097 0.76506 0.01040 Uani 1.00 O13 O -0.03405 0.50748 0.78125 0.02686 Uani 1.00 O14 O 0.03550 0.26119 0.78191 0.02127 Uani 1.00 S15 S 0.72623 0.05625 0.23879 0.01042 Uani 1.00 O16 O 0.64019 -0.07639 0.23546 0.02565 Uani 1.00 O17 O 0.57690 0.18024 0.24284 0.02222 Uani 1.00 S18 S 0.77048 0.53567 0.25697 0.01040 Uani 1.00 O19 O 0.84157 0.39793 0.13785 0.02686 Uani 1.00 O20 O 0.95372 0.62162 0.33188 0.02127 Uani 1.00 S21 S 0.36691 0.98608 0.67215 0.01042 Uani 1.00 O22 O 0.42676 1.12141 0.63891 0.02565 Uani 1.00 O23 O 0.54391 0.87556 0.63714 0.02222 Uani 1.00 Pu24 Pu 0.29643 0.69782 -0.64622 0.00000 Uiso 1.00 O25 O 0.31975 0.66218 -0.37726 0.00000 Uiso 1.00 O26 O 0.23305 0.74135 -0.91284 0.00000 Uiso 1.00 H27 H 0.99407 0.02765 0.47715 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 O1 0.01219 0.02118 0.01660 -0.00120 -0.00450 0.00084 O2 0.01219 0.02118 0.01660 0.00120 0.00450 0.00084 O3 0.01219 0.02118 0.01660 -0.00120 0.00450 -0.00084 O4 0.01219 0.02118 0.01660 0.00120 -0.00450 -0.00084 O5 0.01219 0.02118 0.01660 -0.00120 -0.00450 0.00084 O6 0.01219 0.02118 0.01660 0.00120 0.00450 0.00084 O7 0.01219 0.02118 0.01660 -0.00120 0.00450 -0.00084 O8 0.01219 0.02118 0.01660 0.00120 -0.00450 -0.00084 Sr9 0.00888 0.01028 0.02405 0.00028 0.00000 0.00000 Sr10 0.00888 0.01028 0.02405 -0.00028 0.00000 0.00000 Sr11 0.00888 0.01028 0.02405 0.00028 0.00000 0.00000 S12 0.00704 0.01035 0.01282 -0.00015 0.00000 0.00000 O13 0.01723 0.01616 0.04278 0.00920 0.00000 0.00000 O14 0.01113 0.02186 0.03005 -0.00723 0.00000 0.00000 S15 0.00704 0.01035 0.01282 0.00015 0.00000 0.00000 O16 0.01723 0.01616 0.04278 -0.00920 -0.00000 0.00000 O17 0.01113 0.02186 0.03005 0.00723 -0.00000 0.00000 S18 0.00704 0.01035 0.01282 -0.00015 0.00000 0.00000 O19 0.01723 0.01616 0.04278 0.00920 0.00000 0.00000 O20 0.01113 0.02186 0.03005 -0.00723 0.00000 0.00000 S21 0.00704 0.01035 0.01282 0.00015 0.00000 0.00000 O22 0.01723 0.01616 0.04278 -0.00920 -0.00000 0.00000 O23 0.01113 0.02186 0.03005 0.00723 -0.00000 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 O1 S12 1.522 . D O2 S15 1.513 . D O3 S18 1.513 . D O4 S21 1.590 . D O5 S18 1.523 . D O6 S21 1.493 . D O7 S12 1.515 . D O8 S15 1.612 . D O8 H27 1.054 . S S12 O13 1.512 . S S12 O14 1.518 . S S15 O16 1.474 . S S15 O17 1.491 . S S18 O19 1.506 . S S18 O20 1.522 . S S21 O22 1.490 . S S21 O23 1.519 . S Pu24 O25 1.836 . S Pu24 O26 1.859 . S