data_anhydriteFig4D _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 7.3590 _cell_length_b 14.4684 _cell_length_c 16.1493 _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 Ca1 Ca 0.75000 0.00000 0.12315 0.00900 Uani 1.00 Ca2 Ca 0.75497 0.24834 0.31866 0.00900 Uani 1.00 Ca3 Ca 0.25190 -0.00009 0.25138 0.00900 Uani 1.00 Ca4 Ca 0.25000 0.25000 0.05625 0.00900 Uani 1.00 S5 S 0.25000 0.00000 0.05585 0.00759 Uani 1.00 S6 S 0.25466 0.24884 0.26562 0.00759 Uani 1.00 S7 S 0.75587 -0.00001 0.33374 0.00759 Uani 1.00 S8 S 0.75000 0.25000 0.12354 0.00759 Uani 1.00 O9 O 0.25000 0.08402 0.00000 0.01364 Uani 1.00 O10 O 0.26281 0.33282 0.20830 0.01364 Uani 1.00 O11 O 0.76767 -0.07946 0.39489 0.01364 Uani 1.00 O12 O 0.75000 0.16597 0.17939 0.01364 Uani 1.00 O13 O 0.25000 -0.08402 0.00000 0.01364 Uani 1.00 O14 O 0.24605 0.16531 0.20792 0.01364 Uani 1.00 O15 O 0.75409 0.08956 0.38175 0.01364 Uani 1.00 O16 O 0.75000 0.33402 0.17939 0.01364 Uani 1.00 O17 O 0.08618 0.00000 0.11241 0.01288 Uani 1.00 O18 O 0.08904 0.25330 0.32013 0.01288 Uani 1.00 O19 O 0.58644 -0.00657 0.27986 0.01288 Uani 1.00 O20 O 0.58618 0.25000 0.06698 0.01288 Uani 1.00 O21 O 0.41382 0.00000 0.11241 0.01288 Uani 1.00 O22 O 0.42047 0.24414 0.31998 0.01288 Uani 1.00 O23 O 0.91769 -0.00148 0.27486 0.01288 Uani 1.00 O24 O 0.91382 0.25000 0.06698 0.01288 Uani 1.00 Ca25 Ca 0.75000 0.50000 0.12315 0.00900 Uani 1.00 Pu26 Pu 0.78549 0.74693 0.40233 0.00900 Uani 1.00 Ca27 Ca 0.25384 0.49697 0.25277 0.00900 Uani 1.00 Ca28 Ca 0.25000 0.75000 0.05625 0.00900 Uani 1.00 S29 S 0.25000 0.50000 0.05585 0.00759 Uani 1.00 S30 S 0.18445 0.75407 0.26490 0.00759 Uani 1.00 S31 S 0.76025 0.49652 0.33363 0.00759 Uani 1.00 S32 S 0.75000 0.75000 0.12354 0.00759 Uani 1.00 O33 O 0.25000 0.58402 0.00000 0.01364 Uani 1.00 O34 O 0.22998 0.83236 0.20707 0.01364 Uani 1.00 O35 O 0.75858 0.40653 0.38098 0.01364 Uani 1.00 O36 O 0.75000 0.66597 0.17939 0.01364 Uani 1.00 O37 O 0.25000 0.41598 0.00000 0.01364 Uani 1.00 O38 O 0.25005 0.66637 0.22570 0.01364 Uani 1.00 O39 O 0.77736 0.57482 0.39562 0.01364 Uani 1.00 O40 O 0.75000 0.83402 0.17939 0.01364 Uani 1.00 O41 O 0.08618 0.50000 0.11241 0.01288 Uani 1.00 O42 O -0.00936 0.75110 0.28797 0.01288 Uani 1.00 O43 O 0.58895 0.50431 0.28128 0.01288 Uani 1.00 O44 O 0.58618 0.75000 0.06698 0.01288 Uani 1.00 O45 O 0.41382 0.50000 0.11241 0.01288 Uani 1.00 O46 O 0.28269 0.77294 0.34998 0.01288 Uani 1.00 O47 O 0.91931 0.49822 0.27315 0.01288 Uani 1.00 O48 O 0.91382 0.75000 0.06698 0.01288 Uani 1.00 O49 O 0.60200 0.74145 0.32473 0.00000 Uiso 1.00 O50 O 0.97634 0.75028 0.47990 0.00000 Uiso 1.00 H51 H 0.42469 0.76105 0.34148 0.00000 Uiso 1.00 S52 S 0.55182 0.70635 0.59519 0.00759 Uani 1.00 O53 O 0.55671 0.74502 0.50554 0.01364 Uani 1.00 O54 O 0.55929 0.60367 0.59317 0.01364 Uani 1.00 O55 O 0.37590 0.74155 0.63374 0.01288 Uani 1.00 O56 O 0.71123 0.74705 0.64313 0.01288 Uani 1.00 Ca57 Ca 1.04433 0.73564 0.62460 0.00900 Uani 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 Ca1 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 Ca2 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 Ca3 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 Ca4 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 S5 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 S6 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 S7 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 S8 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 O9 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O10 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O11 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O12 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O13 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O14 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O15 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O16 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O17 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O18 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O19 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O20 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O21 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O22 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O23 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O24 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 Ca25 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 Pu26 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 Ca27 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 Ca28 0.00941 0.01000 0.00758 0.00000 0.00000 0.00000 S29 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 S30 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 S31 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 S32 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 O33 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O34 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O35 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O36 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O37 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O38 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O39 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O40 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O41 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O42 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O43 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O44 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O45 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O46 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 O47 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O48 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 S52 0.00927 0.00716 0.00635 0.00000 0.00000 0.00000 O53 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O54 0.02156 0.00893 0.01041 0.00000 0.00000 0.00000 O55 0.00963 0.01800 0.01100 0.00000 0.00294 0.00000 O56 0.00963 0.01800 0.01100 0.00000 -0.00294 0.00000 Ca57 0.00941 0.01000 0.00758 0.00000 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 S5 O9 1.514 . D S5 O13 1.514 . D S5 O17 1.512 . S S5 O21 1.512 . S S6 O10 1.529 . D S6 O14 1.527 . D S6 O18 1.505 . S S6 O22 1.505 . S S7 O11 1.518 . D S7 O15 1.510 . D S7 O19 1.523 . S S7 O23 1.524 . S S8 O12 1.514 . D S8 O16 1.514 . D S8 O20 1.512 . S S8 O24 1.512 . S Pu26 O49 1.844 . S Pu26 O50 1.883 . S S29 O33 1.514 . D S29 O37 1.514 . D S29 O41 1.512 . S S29 O45 1.512 . S S30 O34 1.506 . D S30 O38 1.498 . D S30 O42 1.475 . S S30 O46 1.576 . S S31 O35 1.510 . D S31 O39 1.517 . D S31 O43 1.522 . S S31 O47 1.525 . S S32 O36 1.514 . D S32 O40 1.514 . D S32 O44 1.512 . S S32 O48 1.512 . S O46 H51 1.068 . S S52 O53 1.552 . D S52 O54 1.487 . D S52 O55 1.524 . S S52 O56 1.524 . S