data_celestineSolidSource _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 6.5207 _cell_length_b 10.4410 _cell_length_c 6.5523 _cell_angle_alpha 102.2351 _cell_angle_beta 99.2474 _cell_angle_gamma 79.9540 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 0.32208 0.38835 0.92250 0.01830 Uani 1.00 O2 O 0.87972 0.09628 0.10608 0.01760 Uani 1.00 O3 O 0.70549 0.47211 0.43670 0.01756 Uani 1.00 O4 O 0.21935 0.94063 0.51034 0.01886 Uani 1.00 O5 O 0.59115 0.61849 0.18035 0.01830 Uani 1.00 O6 O 0.29294 1.01531 0.88992 0.01760 Uani 1.00 O7 O 0.23041 0.37384 0.54464 0.01756 Uani 1.00 O8 O 0.85597 0.08078 0.47053 0.01886 Uani 1.00 Sr9 Sr 0.17545 0.22947 0.12433 0.01542 Uani 1.00 Sr10 Sr 0.62558 0.30717 0.68000 0.01534 Uani 1.00 Sr11 Sr 0.73816 0.72450 0.90200 0.01542 Uani 1.00 S12 S 0.14116 0.39928 0.74877 0.01083 Uani 1.00 O13 O 0.01241 0.53031 0.78891 0.02819 Uani 1.00 O14 O 0.01578 0.29202 0.74883 0.02177 Uani 1.00 S15 S 0.73937 0.06714 0.23891 0.01087 Uani 1.00 O16 O 0.68525 -0.06686 0.17543 0.02587 Uani 1.00 O17 O 0.55569 0.17144 0.26677 0.02360 Uani 1.00 S18 S 0.77012 0.51961 0.26497 0.01083 Uani 1.00 O19 O 0.81861 0.40809 0.08921 0.02819 Uani 1.00 O20 O 0.95414 0.59295 0.33595 0.02177 Uani 1.00 S21 S 0.38495 0.99302 0.69211 0.01087 Uani 1.00 O22 O 0.43431 1.11654 0.65258 0.02587 Uani 1.00 O23 O 0.57091 0.88843 0.68346 0.02360 Uani 1.00 Pu24 Pu 0.26641 0.70619 -0.64939 0.00000 Uiso 1.00 O25 O 0.39492 0.65865 -0.38035 0.00000 Uiso 1.00 O26 O 0.12065 0.76161 -0.90525 0.00000 Uiso 1.00 H27 H 1.00465 0.02500 0.48532 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 0.01186 0.02278 0.01637 -0.00123 -0.00441 0.00086 O2 0.01186 0.02278 0.01637 0.00123 0.00441 0.00086 O3 0.01186 0.02278 0.01637 -0.00123 0.00441 -0.00086 O4 0.01186 0.02278 0.01637 0.00123 -0.00441 -0.00086 O5 0.01186 0.02278 0.01637 -0.00123 -0.00441 0.00086 O6 0.01186 0.02278 0.01637 0.00123 0.00441 0.00086 O7 0.01186 0.02278 0.01637 -0.00123 0.00441 -0.00086 O8 0.01186 0.02278 0.01637 0.00123 -0.00441 -0.00086 Sr9 0.00864 0.01105 0.02372 0.00029 0.00000 0.00000 Sr10 0.00864 0.01105 0.02372 -0.00029 0.00000 0.00000 Sr11 0.00864 0.01105 0.02372 0.00029 0.00000 0.00000 S12 0.00685 0.01113 0.01264 -0.00016 -0.00000 -0.00000 O13 0.01677 0.01738 0.04219 0.00941 0.00000 -0.00000 O14 0.01083 0.02351 0.02963 -0.00739 -0.00000 0.00000 S15 0.00685 0.01113 0.01264 0.00016 0.00000 -0.00000 O16 0.01677 0.01738 0.04219 -0.00941 0.00000 -0.00000 O17 0.01083 0.02351 0.02963 0.00739 0.00000 0.00000 S18 0.00685 0.01113 0.01264 -0.00016 -0.00000 -0.00000 O19 0.01677 0.01738 0.04219 0.00941 0.00000 -0.00000 O20 0.01083 0.02351 0.02963 -0.00739 -0.00000 0.00000 S21 0.00685 0.01113 0.01264 0.00016 0.00000 -0.00000 O22 0.01677 0.01738 0.04219 -0.00941 0.00000 -0.00000 O23 0.01083 0.02351 0.02963 0.00739 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 1.509 . D O2 S15 1.467 . D O3 S18 1.467 . D O4 S21 1.549 . D O5 S18 1.533 . D O6 S21 1.472 . D O7 S12 1.498 . D O8 S15 1.574 . D O8 H27 1.042 . S S12 O13 1.471 . S S12 O14 1.497 . S S15 O16 1.461 . S S15 O17 1.478 . S S18 O19 1.484 . S S18 O20 1.494 . S S21 O22 1.465 . S S21 O23 1.483 . S Pu24 O25 1.951 . S Pu24 O26 1.938 . S