data_aragoniteSolidSource _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 5.0595 _cell_length_b 11.8031 _cell_length_c 7.4716 _cell_angle_alpha 128.3804 _cell_angle_beta 90.2004 _cell_angle_gamma 94.3551 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 0.47346 0.71084 0.93822 0.02411 Uani 1.00 O2 O 0.47154 0.22641 0.52582 0.01326 Uani 1.00 O3 O 0.98929 0.13089 -0.15922 0.02435 Uani 1.00 O4 O 0.02683 0.75939 0.51147 0.01301 Uani 1.00 O5 O 0.56943 0.18180 -0.04061 0.02411 Uani 1.00 O6 O 0.35058 0.82942 0.38223 0.01326 Uani 1.00 O7 O 0.02922 0.69633 0.93904 0.02435 Uani 1.00 O8 O 0.90688 0.23137 0.61272 0.01301 Uani 1.00 Pu9 Pu 0.21763 0.45151 0.74400 0.01337 Uani 1.00 C10 C 0.25458 0.77219 0.97418 0.01263 Uani 1.00 O11 O 0.25194 0.89639 1.02080 0.02200 Uani 1.00 Ca12 Ca 0.78633 0.80672 0.81193 0.01374 Uani 1.00 C13 C 0.69721 0.29373 0.63555 0.01041 Uani 1.00 O14 O 0.71943 0.43772 0.77495 0.01793 Uani 1.00 Ca15 Ca 0.70465 0.68667 0.21679 0.01337 Uani 1.00 C16 C 0.77869 0.12689 -0.05486 0.01263 Uani 1.00 O17 O 0.81614 0.06218 0.03436 0.02200 Uani 1.00 Ca18 Ca 0.28892 0.13783 0.16300 0.01374 Uani 1.00 C19 C 0.27837 0.77542 0.48143 0.01041 Uani 1.00 O20 O 0.46006 0.73087 0.54357 0.01793 Uani 1.00 O21 O 0.17151 0.37913 0.42667 0.00000 Uiso 1.00 O22 O 0.28244 0.51418 1.05214 0.00000 Uiso 1.00 H23 H 0.95353 0.17343 0.76063 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 0.00681 0.01804 0.01194 0.00188 -0.00014 -0.00818 O2 0.00681 0.01804 0.01194 -0.00188 -0.00014 0.00818 O3 0.00681 0.01804 0.01194 -0.00188 0.00014 -0.00818 O4 0.00681 0.01804 0.01194 0.00188 0.00014 0.00818 O5 0.00681 0.01804 0.01194 0.00188 -0.00014 -0.00818 O6 0.00681 0.01804 0.01194 -0.00188 -0.00014 0.00818 O7 0.00681 0.01804 0.01194 -0.00188 0.00014 -0.00818 O8 0.00681 0.01804 0.01194 0.00188 0.00014 0.00818 Pu9 0.00796 0.00901 0.01091 -0.00000 -0.00000 0.00027 C10 0.00835 0.01159 0.00432 -0.00000 -0.00000 -0.00164 O11 0.01566 0.01202 0.01489 0.00000 0.00000 -0.00300 Ca12 0.00796 0.00901 0.01091 0.00000 -0.00000 -0.00027 C13 0.00835 0.01159 0.00432 -0.00000 -0.00000 0.00164 O14 0.01566 0.01202 0.01489 0.00000 -0.00000 0.00300 Ca15 0.00796 0.00901 0.01091 -0.00000 -0.00000 0.00027 C16 0.00835 0.01159 0.00432 -0.00000 -0.00000 -0.00164 O17 0.01566 0.01202 0.01489 0.00000 0.00000 -0.00300 Ca18 0.00796 0.00901 0.01091 0.00000 -0.00000 -0.00027 C19 0.00835 0.01159 0.00432 -0.00000 -0.00000 0.00164 O20 0.01566 0.01202 0.01489 0.00000 -0.00000 0.00300 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 C10 1.306 . S O2 C13 1.286 . S O3 C16 1.338 . S O4 C19 1.313 . S O5 C16 1.254 . S O6 C19 1.281 . S O7 C10 1.312 . S O8 C13 1.288 . S O8 H23 1.645 . S Pu9 O21 1.964 . S Pu9 O22 1.949 . S C10 O11 1.280 . S C13 O14 1.326 . S C16 O17 1.310 . S C19 O20 1.308 . S