#------------------------------------------------------------------------------ #$Date: 2020-04-15 11:59:30 +0300 (Wed, 15 Apr 2020) $ #$Revision: 250752 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557789.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557789 loop_ _publ_author_name 'Oliver Tschauner' 'Chi Ma' 'Antonio Lanzirotti' 'Matthew G. Newville' _publ_section_title ; Riesite, a New High Pressure Polymorph of TiO2 from the Ries Impact Structure ; _journal_name_full Minerals _journal_page_first 78 _journal_paper_doi 10.3390/min10010078 _journal_volume 10 _journal_year 2020 _chemical_formula_sum 'O2 Ti' _chemical_formula_weight 79.87 _chemical_name_common ; Riesite IMA-2015-110 ; _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90. _cell_angle_beta 90.59(8) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 4.519(3) _cell_length_b 5.503(8) _cell_length_c 4.888(2) _cell_volume 121.5(2) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_source synchrotron _diffrn_radiation_wavelength 0.6199 _exptl_absorpt_coefficient_mu 4.255 _exptl_crystal_density_diffrn 4.363 _exptl_crystal_F_000 152 _pd_proc_ls_prof_R_factor 0.051 _pd_proc_ls_prof_wR_factor 0.068 _refine_ls_R_Fsqd_factor 0.078 _refine_ls_R_I_factor 0.096 _cod_data_source_file Minerals-2020-10-78.cif _cod_data_source_block 1 _cod_depositor_comments ; high-pressure polymorph of TiO2 from the Ries impact structure, Germany ; _cod_original_cell_volume 121.6(2) _cod_original_sg_symbol_H-M 'P 2/c' _cod_database_code 1557789 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti Uiso 0.041(2) 0.142(4) 0.268(2) 0.47(3) 0.0076(13) . . . . Ti2 Ti Uiso 0.510(10) 0.311(7) 0.780(10) 0.530(10) 0.0089(13) . . . . O1 O Uiso 0.280(10) 0.360(10) 0.436(7) 1.000 0.011(3) . . . . O2 O Uiso 0.2240(10) 0.086(6) 0.937(7) 1.000 0.011(3) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0077 0.0045 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,850-853' Ti Ti 0.2389 0.3455 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,850-853' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ti1 Ti1 O2 90.4(14) 4_554 . 4_554 yes Ti1 Ti1 Ti1 114.8(9) 4_554 . 4_555 yes Ti1 Ti1 O2 37.1(9) 4_555 . 4_554 yes O2 Ti1 O2 74.2(12) 1_554 . 3_556 yes Ti1 Ti1 O2 33.9(9) 4_554 . 1_554 yes O2 Ti1 O2 94.7(15) 1_554 . 4_554 yes Ti1 Ti1 O2 130.6(14) 4_555 . 1_554 yes Ti1 Ti1 O1 36(4) 2_555 . 2_555 yes Ti1 Ti1 O2 76(2) 2_555 . 2_556 yes Ti1 Ti1 Ti1 103(3) 2_555 . 3_556 yes Ti1 Ti1 O2 41(4) 2_555 . 3_556 yes Ti1 Ti1 Ti1 69(3) 2_555 . 4_554 yes Ti1 Ti1 O2 130(5) 2_555 . 4_554 yes Ti1 Ti1 Ti1 111(3) 2_555 . 4_555 yes O1 Ti1 O2 90.9(14) 2_555 . 2_556 yes Ti1 Ti1 O1 127.2(12) 3_556 . 2_555 yes O1 Ti1 O2 73.5(16) 2_555 . 3_556 yes Ti1 Ti1 O1 85.1(12) 4_554 . 2_555 yes O1 Ti1 O2 165.0(18) 2_555 . 4_554 yes Ti1 Ti1 O1 134.0(12) 4_555 . 2_555 yes Ti1 Ti1 O2 37.2(9) 3_556 . 2_556 yes O1 Ti1 O2 103.8(15) . . 1_554 yes Ti1 Ti1 O1 137(5) 2_555 . . yes O1 Ti1 O1 104(2) . . 2_555 yes O1 Ti1 O2 98.1(16) . . 2_556 yes Ti1 Ti1 O1 95.0(14) 3_556 . . yes O1 Ti1 O2 176.6(19) . . 3_556 yes Ti1 Ti1 O1 137.4(13) 4_554 . . yes O1 Ti1 O2 89.1(18) . . 4_554 yes Ti1 Ti1 O1 88.9(14) 4_555 . . yes Ti1 Ti1 O2 92(2) 2_555 . 1_554 yes O1 Ti1 O2 89.6(14) 2_555 . 1_554 yes O2 Ti1 O2 157.4(17) 1_554 . 2_556 yes Ti1 Ti1 O2 133.1(15) 3_556 . 1_554 yes Ti1 Ti1 O2 88.4(12) 3_556 . 3_556 yes Ti1 Ti1 Ti1 112.7(9) 3_556 . 4_554 yes Ti1 Ti1 O2 42.5(9) 3_556 . 4_554 yes O2 Ti1 O2 84.3(13) 2_556 . 3_556 yes Ti1 Ti1 O2 123.7(12) 4_554 . 2_556 yes O2 Ti1 O2 79.7(13) 2_556 . 4_554 yes Ti1 Ti1 O2 43.2(8) 4_555 . 2_556 yes Ti1 Ti1 Ti1 7.9(3) 3_556 . 4_555 yes Ti1 Ti1 O2 40.9(8) 4_554 . 3_556 yes O2 Ti1 O2 93.8(16) 3_556 . 4_554 yes Ti1 Ti1 O2 94.5(12) 4_555 . 3_556 yes O1 Ti2 O1 74(2) . . 3_666 yes O1 Ti2 O1 86(2) . . 4_565 yes O1 Ti2 O2 87(2) . . 2_656 yes O1 Ti2 O1 81(3) 2_656 . 4_565 yes O1 Ti2 O2 90(2) 3_666 . 2_656 yes O1 Ti2 O2 163(3) 4_565 . 2_656 yes O1 Ti2 O1 73(2) 3_666 . 4_565 yes Ti2 Ti2 O2 101(12) 2_656 . . yes O1 Ti2 O2 98(3) 2_656 . . yes O2 Ti2 O2 103(2) . . 2_656 yes O1 Ti2 O2 163(3) 3_666 . . yes O1 Ti2 O2 94(2) 4_565 . . yes Ti2 Ti2 O1 160(12) 2_656 . 2_656 yes Ti2 Ti2 O2 71(11) 2_656 . 2_656 yes Ti2 Ti2 O1 71(11) 2_656 . 3_666 yes Ti2 Ti2 O1 101(11) 2_656 . 4_565 yes O1 Ti2 O2 101(3) 2_656 . 2_656 yes O1 Ti2 O1 91(3) 2_656 . 3_666 yes O1 Ti2 O2 94(3) . . . yes Ti2 Ti2 O1 17(11) 2_656 . . yes O1 Ti2 O1 163(3) . . 2_656 yes Ti2 O1 Ti2 3(2) . . 2_656 yes Ti2 O1 Ti2 106(3) . . 3_666 yes Ti2 O1 Ti2 99(3) . . 4_564 yes Ti1 O1 Ti1 7.5(8) . . 2_555 yes Ti2 O1 Ti2 106(3) 2_656 . 3_666 yes Ti2 O1 Ti2 99(3) 2_656 . 4_564 yes Ti2 O1 Ti2 7.5(17) 3_666 . 4_564 yes Ti2 O2 Ti2 9(2) . . 2_656 yes Ti1 O2 Ti1 12.4(4) 1_556 . 2_556 yes Ti1 O2 Ti1 105.8(10) 1_556 . 3_556 yes Ti1 O2 Ti1 109.0(12) 1_556 . 4_555 yes Ti1 O2 Ti1 95.9(8) 2_556 . 3_556 yes Ti1 O2 Ti1 100.3(10) 2_556 . 4_555 yes Ti1 O2 Ti1 9.1(7) 3_556 . 4_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 O2 1.71(3) . 4_554 yes Ti1 Ti1 2.90(2) . 4_555 yes Ti1 Ti1 0.409(13) . 2_555 yes Ti1 O1 2.12(5) . 2_555 yes Ti1 O2 1.91(3) . 2_556 yes Ti1 Ti1 2.78(2) . 3_556 yes Ti1 O2 2.00(3) . 3_556 yes Ti1 O1 1.81(5) . . yes Ti1 O2 1.85(3) . 1_554 yes Ti1 Ti1 2.90(2) . 4_554 yes Ti2 Ti2 0.31(7) . 2_656 yes Ti2 O1 1.70(6) . 2_656 yes Ti2 O1 2.31(7) . 3_666 yes Ti2 O1 2.23(7) . 4_565 yes Ti2 O2 2.03(5) . 2_656 yes Ti2 O1 1.99(6) . . yes Ti2 O2 1.95(5) . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Ti2 O1 Ti2 -114.00 . . . 2_656 no O2 Ti2 O1 Ti2 167(2) . . . 3_666 no O2 Ti2 O1 Ti2 165(2) . . . 4_564 no Ti2 Ti2 O1 Ti2 -79.00 2_656 . . 3_666 no Ti2 Ti2 O1 Ti2 -81.00 2_656 . . 4_564 no O2 Ti2 O1 Ti2 -11.00 2_656 . . 2_656 no O2 Ti2 O1 Ti2 -90(2) 2_656 . . 3_666 no O2 Ti2 O1 Ti2 -93(2) 2_656 . . 4_564 no O1 Ti2 O1 Ti2 79.00 3_666 . . 2_656 no O1 Ti2 O1 Ti2 0(2) 3_666 . . 3_666 no O1 Ti2 O1 Ti2 -2(2) 3_666 . . 4_564 no O1 Ti2 O1 Ti2 153.00 4_565 . . 2_656 no O1 Ti2 O1 Ti2 74(3) 4_565 . . 3_666 no O1 Ti2 O1 Ti2 72(3) 4_565 . . 4_564 no O1 Ti2 O2 Ti2 16(11) . . . 2_656 no O1 Ti2 O2 Ti2 -176(13) 2_656 . . 2_656 no O2 Ti2 O2 Ti2 -72(11) 2_656 . . 2_656 no O1 Ti2 O2 Ti2 102(12) 4_565 . . 2_656 no O1 Ti2 Ti2 O2 -69.00 . . 2_656 . no O1 Ti2 Ti2 O1 123.00 . . 2_656 2_656 no O1 Ti2 Ti2 O2 -168.00 . . 2_656 2_656 no O1 Ti2 Ti2 O1 96.00 . . 2_656 3_666 no O1 Ti2 Ti2 O1 28.00 . . 2_656 4_565 no O2 Ti2 Ti2 O1 -168.00 . . 2_656 2_656 no O2 Ti2 Ti2 O2 -100(5) . . 2_656 2_656 no O2 Ti2 Ti2 O1 164(2) . . 2_656 3_666 no O2 Ti2 Ti2 O1 96(5) . . 2_656 4_565 no O2 Ti2 Ti2 O2 100(5) 2_656 . 2_656 . no O1 Ti2 Ti2 O2 -164(2) 3_666 . 2_656 . no O1 Ti2 Ti2 O2 -96(5) 4_565 . 2_656 . no O2 Ti2 O1 Ti2 168.00 . . 2_656 2_656 no O2 Ti2 O1 Ti2 -90(3) . . 2_656 4_565 no O1 Ti2 O2 Ti2 3(11) . . 2_656 2_656 no O2 Ti2 O2 Ti2 97(12) . . 2_656 2_656 no O1 Ti2 O1 Ti2 -17(12) . . 3_666 2_656 no O1 Ti2 O1 Ti2 0(3) . . 3_666 3_666 no O1 Ti2 O1 Ti2 3(3) . . 3_666 4_564 no O1 Ti2 O1 Ti2 -8(11) . . 4_565 2_656 no O1 Ti2 O1 Ti2 -171(3) . . 4_565 4_565 no O2 Ti2 O1 Ti2 -102(12) . . 4_565 2_656 no O2 Ti2 O1 Ti2 95(3) . . 4_565 4_565 no