data_bariteFig4B _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 9.0940 _cell_length_b 11.1438 _cell_length_c 16.5870 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 89.9150 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 0.41873 0.48514 0.11441 0.00000 Uiso 1.00 O2 O 0.08144 0.01254 0.33889 0.00000 Uiso 1.00 O3 O 0.58275 0.23604 0.28239 0.00000 Uiso 1.00 O4 O 0.91893 0.26242 0.05852 0.00000 Uiso 1.00 O5 O 0.58167 0.01439 0.28266 0.00000 Uiso 1.00 O6 O 0.91884 0.48701 0.05823 0.00000 Uiso 1.00 O7 O 0.41752 0.26344 0.11464 0.00000 Uiso 1.00 O8 O 0.08130 0.23704 0.33861 0.00000 Uiso 1.00 Ba9 Ba 0.17907 0.12426 0.05873 0.00000 Uiso 1.00 Ba10 Ba 0.31576 0.37471 0.26620 0.00000 Uiso 1.00 Ba11 Ba 0.82116 0.37514 0.33840 0.00000 Uiso 1.00 Ba12 Ba 0.68453 0.12479 0.13090 0.00000 Uiso 1.00 S13 S 0.43440 0.37410 0.05930 0.00000 Uiso 1.00 O14 O 0.58318 0.37315 0.02162 0.00000 Uiso 1.00 O15 O 0.30901 0.37458 -0.00017 0.00000 Uiso 1.00 S16 S 0.06554 0.12467 0.28773 0.00000 Uiso 1.00 O17 O -0.08426 0.12468 0.24836 0.00000 Uiso 1.00 O18 O 0.18935 0.12433 0.22561 0.00000 Uiso 1.00 S19 S 0.56609 0.12546 0.33791 0.00000 Uiso 1.00 O20 O 0.41706 0.12614 0.37528 0.00000 Uiso 1.00 O21 O 0.69135 0.12524 0.39722 0.00000 Uiso 1.00 S22 S 0.93471 0.37484 0.10943 0.00000 Uiso 1.00 O23 O 1.08449 0.37483 0.14879 0.00000 Uiso 1.00 O24 O 0.81074 0.37519 0.17144 0.00000 Uiso 1.00 O25 O 0.41873 0.98514 0.11441 0.00000 Uiso 1.00 O26 O 0.08134 0.51249 0.33888 0.00000 Uiso 1.00 O27 O 0.58281 0.73598 0.28247 0.00000 Uiso 1.00 O28 O 0.91893 0.76242 0.05852 0.00000 Uiso 1.00 O29 O 0.58160 0.51439 0.28267 0.00000 Uiso 1.00 O30 O 0.91884 0.98701 0.05823 0.00000 Uiso 1.00 O31 O 0.41752 0.76344 0.11464 0.00000 Uiso 1.00 O32 O 0.08135 0.73703 0.33861 0.00000 Uiso 1.00 Ba33 Ba 0.17907 0.62426 0.05873 0.00000 Uiso 1.00 Ba34 Ba 0.31580 0.87472 0.26620 0.00000 Uiso 1.00 Ba35 Ba 0.82127 0.87526 0.33838 0.00000 Uiso 1.00 Ba36 Ba 0.68453 0.62479 0.13090 0.00000 Uiso 1.00 S37 S 0.43440 0.87410 0.05930 0.00000 Uiso 1.00 O38 O 0.58318 0.87315 0.02162 0.00000 Uiso 1.00 O39 O 0.30901 0.87458 -0.00017 0.00000 Uiso 1.00 S40 S 0.06549 0.62466 0.28775 0.00000 Uiso 1.00 O41 O -0.08431 0.62468 0.24838 0.00000 Uiso 1.00 O42 O 0.18932 0.62433 0.22561 0.00000 Uiso 1.00 S43 S 0.56565 0.62537 0.33782 0.00000 Uiso 1.00 O44 O 0.41669 0.62632 0.37528 0.00000 Uiso 1.00 O45 O 0.69068 0.62485 0.39746 0.00000 Uiso 1.00 S46 S 0.93471 0.87484 0.10943 0.00000 Uiso 1.00 O47 O 1.08449 0.87483 0.14879 0.00000 Uiso 1.00 O48 O 0.81074 0.87519 0.17144 0.00000 Uiso 1.00 O49 O 0.59037 0.27940 0.61343 0.00000 Uiso 1.00 O50 O 0.71584 0.08583 0.64419 0.00000 Uiso 1.00 Pu51 Pu 0.31050 0.71632 0.71343 0.00000 Uiso 1.00 S52 S 0.69191 0.21315 0.66820 0.00000 Uiso 1.00 O53 O 0.60540 0.20733 0.75776 0.00000 Uiso 1.00 O54 O 0.82739 0.27943 0.69075 0.00000 Uiso 1.00 O55 O 0.22760 0.58252 0.75936 0.00000 Uiso 1.00 O56 O 0.39333 0.85006 0.66759 0.00000 Uiso 1.00 H57 H 0.51247 0.16385 0.74790 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 O1 S13 1.545 . A O2 S16 1.517 . A O3 S19 1.546 . A O4 S22 1.518 . A O5 S19 1.546 . A O6 S22 1.518 . A O7 S13 1.545 . A O8 S16 1.517 . A S13 O15 1.508 . A S13 O14 1.490 . A S16 O18 1.526 . A S16 O17 1.511 . A S19 O21 1.505 . A S19 O20 1.490 . A S22 O24 1.526 . A S22 O23 1.510 . A O25 S37 1.545 . A O26 S40 1.517 . A O27 S43 1.545 . A O28 S46 1.518 . A O29 S43 1.545 . A O30 S46 1.518 . A O31 S37 1.545 . A O32 S40 1.517 . A S37 O39 1.508 . A S37 O38 1.490 . A S40 O42 1.527 . A S40 O41 1.511 . A S43 O45 1.507 . A S43 O44 1.490 . A S46 O48 1.526 . A S46 O47 1.510 . A O49 S52 1.490 . A O50 S52 1.489 . A Pu51 O55 1.837 . S Pu51 O56 1.836 . S S52 O54 1.485 . A S52 O53 1.682 . A O53 H57 0.988 . S