data_anglesiteSolidSource _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 7.2670 _cell_length_b 10.6445 _cell_length_c 5.8487 _cell_angle_alpha 78.8574 _cell_angle_beta 94.5173 _cell_angle_gamma 100.2275 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 0.31834 0.34191 0.89657 0.02251 Uani 1.00 O2 O 0.89143 0.19474 0.08227 0.02136 Uani 1.00 O3 O 0.69208 0.60873 0.59165 0.02310 Uani 1.00 O4 O 0.10400 0.90270 0.66261 0.02240 Uani 1.00 O5 O 0.59657 0.62528 0.17015 0.02251 Uani 1.00 O6 O 0.19179 0.96413 1.04169 0.02136 Uani 1.00 O7 O 0.39484 0.34846 0.49210 0.02310 Uani 1.00 O8 O 0.78543 0.07565 0.46516 0.02240 Uani 1.00 Pb9 Pb 0.23392 0.16513 0.24845 0.02328 Uani 1.00 Pb10 Pb 0.73350 0.26395 0.66084 0.02365 Uani 1.00 Pb11 Pb 0.69636 0.85304 0.72604 0.02328 Uani 1.00 Pu12 Pu 0.28174 0.70451 0.26621 0.02365 Uani 1.00 S13 S 0.25608 0.37593 0.64724 0.01209 Uani 1.00 O14 O 0.24146 0.51616 0.59033 0.02784 Uani 1.00 O15 O 0.07206 0.29364 0.60062 0.02864 Uani 1.00 S16 S 0.73522 0.09857 0.20315 0.01181 Uani 1.00 O17 O 0.71335 -0.02365 0.11710 0.03062 Uani 1.00 O18 O 0.56663 0.16237 0.16448 0.02678 Uani 1.00 S19 S 0.77074 0.60104 0.37397 0.01209 Uani 1.00 O20 O 0.80773 0.47280 0.35573 0.02784 Uani 1.00 O21 O 0.92004 0.70861 0.29715 0.02864 Uani 1.00 S22 S 0.26196 0.94635 0.81752 0.01181 Uani 1.00 O23 O 0.38372 1.06367 0.69747 0.03062 Uani 1.00 O24 O 0.38379 0.84024 0.89470 0.02678 Uani 1.00 O25 O 0.44433 0.81963 0.45267 0.02784 Uani 1.00 O26 O 0.16247 0.58398 0.07238 0.02784 Uani 1.00 H27 H 1.55110 0.54222 0.11596 0.02136 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 O1 0.01809 0.03224 0.01332 -0.00373 -0.00207 -0.00299 O2 0.01809 0.03224 0.01332 0.00373 0.00207 -0.00299 O3 0.01809 0.03224 0.01332 -0.00373 0.00207 0.00299 O4 0.01809 0.03224 0.01332 0.00373 -0.00207 0.00299 O5 0.01809 0.03224 0.01332 -0.00373 -0.00207 -0.00299 O6 0.01809 0.03224 0.01332 0.00373 0.00207 -0.00299 O7 0.01809 0.03224 0.01332 -0.00373 0.00207 0.00299 O8 0.01809 0.03224 0.01332 0.00373 -0.00207 0.00299 Pb9 0.01861 0.02095 0.02763 0.00150 0.00000 0.00000 Pb10 0.01861 0.02095 0.02763 -0.00150 0.00000 -0.00000 Pb11 0.01861 0.02095 0.02763 0.00150 0.00000 0.00000 Pu12 0.01861 0.02095 0.02763 -0.00150 0.00000 -0.00000 S13 0.00905 0.01343 0.01165 -0.00112 0.00000 -0.00000 O14 0.02069 0.02150 0.04161 0.01118 -0.00000 -0.00000 O15 0.01293 0.02150 0.04495 -0.00745 0.00000 -0.00000 S16 0.00905 0.01343 0.01165 0.00112 -0.00000 -0.00000 O17 0.02069 0.02150 0.04161 -0.01118 0.00000 -0.00000 O18 0.01293 0.02150 0.04495 0.00745 -0.00000 -0.00000 S19 0.00905 0.01343 0.01165 -0.00112 0.00000 -0.00000 O20 0.02069 0.02150 0.04161 0.01118 -0.00000 -0.00000 O21 0.01293 0.02150 0.04495 -0.00745 0.00000 -0.00000 S22 0.00905 0.01343 0.01165 0.00112 -0.00000 -0.00000 O23 0.02069 0.02150 0.04161 -0.01118 0.00000 -0.00000 O24 0.01293 0.02150 0.04495 0.00745 -0.00000 -0.00000 O25 0.02069 0.02150 0.04161 0.01118 -0.00000 -0.00000 O26 0.02069 0.02150 0.04161 0.01118 -0.00000 -0.00000 H27 0.01809 0.03224 0.01332 0.00373 0.00207 -0.00299 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 1.487 . A O2 S16 1.507 . A O3 S19 1.458 . A O4 S22 1.471 . A O5 S19 1.688 . A O5 H27 0.990 1_455 S O6 S22 1.500 . A O7 S13 1.509 . A O8 S16 1.530 . A Pu12 O26 1.922 . T Pu12 O25 1.971 . T S13 O14 1.486 . A S13 O15 1.500 . A S16 O17 1.462 . A S16 O18 1.485 . A S19 O20 1.462 . A S19 O21 1.458 . A S22 O23 1.484 . A S22 O24 1.536 . A H27 O5 0.990 1_655 S