data_celestineFig4F _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 8.7367 _cell_length_b 10.9922 _cell_length_c 16.4908 _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 O1 O 0.41965 0.48697 0.11540 0.01365 Uani 1.00 O2 O 0.07896 0.00993 0.33950 0.01365 Uani 1.00 O3 O 0.58483 0.23967 0.27350 0.01365 Uani 1.00 O4 O 0.91965 0.26303 0.06202 0.01365 Uani 1.00 O5 O 0.50524 0.03350 0.31653 0.01365 Uani 1.00 O6 O 0.91965 0.48697 0.06202 0.01365 Uani 1.00 O7 O 0.41965 0.26303 0.11540 0.01365 Uani 1.00 O8 O 0.07440 0.23587 0.33645 0.01365 Uani 1.00 Sr9 Sr 0.18232 0.12500 0.04903 0.01155 Uani 1.00 Sr10 Sr 0.31131 0.36465 0.26477 0.01155 Uani 1.00 Sr11 Sr 0.82312 0.36975 0.33630 0.01155 Uani 1.00 Sr12 Sr 0.68232 0.12500 0.12839 0.01155 Uani 1.00 S13 S 0.43709 0.37500 0.06131 0.00723 Uani 1.00 O14 O 0.59239 0.37500 0.02348 0.01649 Uani 1.00 O15 O 0.30873 0.37500 0.00000 0.01716 Uani 1.00 S16 S 0.05778 0.12293 0.28433 0.00723 Uani 1.00 O17 O -0.09481 0.12289 0.24471 0.01649 Uani 1.00 O18 O 0.18937 0.11948 0.22430 0.01716 Uani 1.00 S19 S 0.54559 0.15804 0.34795 0.00723 Uani 1.00 O20 O 0.41124 0.21792 0.38923 0.01649 Uani 1.00 O21 O 0.68456 0.15619 0.40245 0.01716 Uani 1.00 S22 S 0.93709 0.37500 0.11611 0.00723 Uani 1.00 O23 O 1.09239 0.37500 0.15394 0.01649 Uani 1.00 O24 O 0.80873 0.37500 0.17742 0.01716 Uani 1.00 O25 O 0.41965 0.98697 0.11540 0.01365 Uani 1.00 O26 O 0.08650 0.50999 0.33988 0.01365 Uani 1.00 O27 O 0.58905 0.73259 0.27401 0.01365 Uani 1.00 O28 O 0.91965 0.76303 0.06202 0.01365 Uani 1.00 O29 O 0.56432 0.51949 0.31898 0.01365 Uani 1.00 O30 O 0.91965 0.98697 0.06202 0.01365 Uani 1.00 O31 O 0.41965 0.76303 0.11540 0.01365 Uani 1.00 O32 O 0.07147 0.73699 0.33594 0.01365 Uani 1.00 Sr33 Sr 0.18232 0.62500 0.04903 0.01155 Uani 1.00 Sr34 Sr 0.30373 0.87433 0.26183 0.01155 Uani 1.00 Sr35 Sr 0.68232 0.62500 0.12839 0.01155 Uani 1.00 S36 S 0.43709 0.87500 0.06131 0.00723 Uani 1.00 O37 O 0.59239 0.87500 0.02348 0.01649 Uani 1.00 O38 O 0.30873 0.87500 0.00000 0.01716 Uani 1.00 S39 S 0.05900 0.61946 0.28555 0.00723 Uani 1.00 O40 O -0.09719 0.60822 0.24897 0.01649 Uani 1.00 O41 O 0.18689 0.62621 0.22345 0.01716 Uani 1.00 S42 S 0.56948 0.64533 0.35564 0.00723 Uani 1.00 O43 O 0.42348 0.68530 0.39168 0.01649 Uani 1.00 O44 O 0.70960 0.66448 0.40571 0.01716 Uani 1.00 S45 S 0.93709 0.87500 0.11611 0.00723 Uani 1.00 O46 O 1.09239 0.87500 0.15394 0.01649 Uani 1.00 O47 O 0.80873 0.87500 0.17742 0.01716 Uani 1.00 Pu48 Pu 0.90423 0.87412 0.40889 0.00000 Uiso 1.00 O49 O 0.76255 0.89413 0.32888 0.00000 Uiso 1.00 O50 O 1.04533 0.85894 0.49000 0.00000 Uiso 1.00 H51 H 0.66740 0.79988 0.29062 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 0.01536 0.00838 0.01721 -0.00261 0.00243 -0.00162 O2 0.01536 0.00838 0.01721 -0.00261 -0.00243 0.00162 O3 0.01536 0.00838 0.01721 0.00261 0.00243 0.00162 O4 0.01536 0.00838 0.01721 0.00261 -0.00243 -0.00162 O5 0.01536 0.00838 0.01721 -0.00261 0.00243 -0.00162 O6 0.01536 0.00838 0.01721 -0.00261 -0.00243 0.00162 O7 0.01536 0.00838 0.01721 0.00261 0.00243 0.00162 O8 0.01536 0.00838 0.01721 0.00261 -0.00243 -0.00162 Sr9 0.01040 0.01564 0.00860 0.00000 0.00032 0.00000 Sr10 0.01040 0.01564 0.00860 0.00000 -0.00032 0.00000 Sr11 0.01040 0.01564 0.00860 0.00000 0.00032 0.00000 Sr12 0.01040 0.01564 0.00860 0.00000 -0.00032 0.00000 S13 0.01021 0.00679 0.00469 0.00000 0.00028 0.00000 O14 0.01257 0.01595 0.02096 0.00000 0.01009 0.00000 O15 0.01918 0.01656 0.01576 0.00000 -0.00603 0.00000 S16 0.01021 0.00679 0.00469 0.00000 -0.00028 0.00000 O17 0.01257 0.01595 0.02096 0.00000 -0.01009 0.00000 O18 0.01918 0.01656 0.01576 0.00000 0.00603 0.00000 S19 0.01021 0.00679 0.00469 0.00000 0.00028 0.00000 O20 0.01257 0.01595 0.02096 0.00000 0.01009 0.00000 O21 0.01918 0.01656 0.01576 0.00000 -0.00603 0.00000 S22 0.01021 0.00679 0.00469 0.00000 -0.00028 0.00000 O23 0.01257 0.01595 0.02096 0.00000 -0.01009 0.00000 O24 0.01918 0.01656 0.01576 0.00000 0.00603 0.00000 O25 0.01536 0.00838 0.01721 -0.00261 0.00243 -0.00162 O26 0.01536 0.00838 0.01721 -0.00261 -0.00243 0.00162 O27 0.01536 0.00838 0.01721 0.00261 0.00243 0.00162 O28 0.01536 0.00838 0.01721 0.00261 -0.00243 -0.00162 O29 0.01536 0.00838 0.01721 -0.00261 0.00243 -0.00162 O30 0.01536 0.00838 0.01721 -0.00261 -0.00243 0.00162 O31 0.01536 0.00838 0.01721 0.00261 0.00243 0.00162 O32 0.01536 0.00838 0.01721 0.00261 -0.00243 -0.00162 Sr33 0.01040 0.01564 0.00860 0.00000 0.00032 0.00000 Sr34 0.01040 0.01564 0.00860 0.00000 -0.00032 0.00000 Sr35 0.01040 0.01564 0.00860 0.00000 -0.00032 0.00000 S36 0.01021 0.00679 0.00469 0.00000 0.00028 0.00000 O37 0.01257 0.01595 0.02096 0.00000 0.01009 0.00000 O38 0.01918 0.01656 0.01576 0.00000 -0.00603 0.00000 S39 0.01021 0.00679 0.00469 0.00000 -0.00028 0.00000 O40 0.01257 0.01595 0.02096 0.00000 -0.01009 0.00000 O41 0.01918 0.01656 0.01576 0.00000 0.00603 0.00000 S42 0.01021 0.00679 0.00469 0.00000 0.00028 0.00000 O43 0.01257 0.01595 0.02096 0.00000 0.01009 0.00000 O44 0.01918 0.01656 0.01576 0.00000 -0.00603 0.00000 S45 0.01021 0.00679 0.00469 0.00000 -0.00028 0.00000 O46 0.01257 0.01595 0.02096 0.00000 -0.01009 0.00000 O47 0.01918 0.01656 0.01576 0.00000 0.00603 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 S13 1.528 . D O2 S16 1.551 . D O3 S19 1.559 . D O4 S22 1.528 . D O5 S19 1.506 . D O6 S22 1.528 . D O7 S13 1.528 . D O8 S16 1.517 . D S13 O14 1.493 . S S13 O15 1.510 . S S16 O17 1.485 . S S16 O18 1.518 . S S19 O20 1.508 . S S19 O21 1.511 . S S22 O23 1.493 . S S22 O24 1.510 . S O25 S36 1.528 . D O26 S39 1.519 . D O27 S42 1.662 . D O28 S45 1.528 . D O29 S42 1.510 . D O30 S45 1.528 . D O31 S36 1.528 . D O32 S39 1.540 . D S36 O37 1.493 . S S36 O38 1.510 . S S39 O40 1.497 . S S39 O41 1.517 . S S42 O43 1.474 . S S42 O44 1.492 . S S45 O46 1.493 . S S45 O47 1.510 . S Pu48 O49 1.823 . S Pu48 O50 1.827 . S