B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 21/10/2003' _journal_date_recd_electronic 2006-03-01 _journal_date_accepted 2006-06-21 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2006 _journal_volume 62 _journal_issue 2 _journal_page_first 737 _journal_page_last 744 _journal_paper_doi https://doi.org/10.1107/S010876810602369X _journal_paper_category FA _journal_coeditor_code CK5017 _publ_contact_author_name 'Michiue, Yuichi' _publ_contact_author_address ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; _publ_contact_author_email michiue.Yuichi@nims.go.jp _publ_contact_author_fax '+81-29-860-4662' _publ_contact_author_phone '+81-29-860-4314' _publ_section_title ; Superspace description of the homologous series Ga~4~Ti~m-4~O~2m-2~ with the crystallographic shear structure based on rutile ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Michiue, Yuichi' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Yamamoto, Akiji' . ;National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Tanaka, Masahiko' . ;National Institute for Materials Science 1-1-1 Kouto Sayo-cho Sayo-gun Hyogo 679-5198 Japan ; _publ_section_synopsis ; ? ; data_I _chemical_formula_sum 'Ga0.444 O3.556 Ti1.444' _chemical_formula_weight 157 _space_group_crystal_system monoclinic _space_group_ssg_name 'P2/m(\a1/2\g)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3,x4 5 x1,1/2+x2,x3,1/2+x4 6 -x1,1/2+x2,-x3,1/2-x4 7 -x1,1/2-x2,-x3,1/2-x4 8 x1,1/2-x2,x3,1/2+x4 _cell_length_a 4.09045(2) _cell_length_b 2.97554(1) _cell_length_c 4.73593(2) _cell_angle_alpha 90 _cell_angle_beta 90.2935(2) _cell_angle_gamma 90 _cell_volume 57.64159 _cell_formula_units_Z 1 _cell_measurement_temperature 295 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.11111 0.00000 -0.05556 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 4.52 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 74 _exptl_absorpt_coefficient_mu 13.73 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 295 _diffrn_radiation_type 'synchrotron' _diffrn_radiation_wavelength 0.8 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _refine_ls_R_factor_all 0.0408 _refine_ls_R_factor_gt 0.0398 _refine_ls_wR_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0387 _refine_ls_number_parameters 78 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 9.4983 _refine_ls_shift/su_mean 0.4337 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_special_details ;WARNING: The published values for some parameters are not consistent with those in the deposited CIF. Discrepant parameters have been substituted for the final parameters in Table 4 of the article. ; loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ti 0.316 0.564 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ga 0.095 1.980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.015 0.008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti M1 0 0 0 0.0093(4) Uiso d . 0.965(5) . . Ga M1' 0.1363(5) 0 0.1050(4) 0.0118(6) Uiso d . 1 . . Ti M2 0.5 0.5 0.5 0.0095(4) Uiso d . 0.919(6) . . Ga M2' 0.6738(6) 0.5 0.5838(5) 0.0045(7) Uiso d . 0.63(2) . . O O1 0.301(7) 0 0.311(5) 0.0041(6) Uiso d . 1 . . O O1' 0.055(2) 0 0.267(2) 0.002(2) Uiso d . 1 . . O O1" 0.456(3) 0 0.390(2) 0.013(3) Uiso d . 1 . . O O2 0.219(7) 0.5 -0.178(5) 0.0080(7) Uiso d . 1 . . O O2' 0.003(3) 0.5 -0.291(2) 0.009(3) Uiso d . 1 . . O O2" 0.415(3) 0.5 -0.076(2) 0.019(3) Uiso d . 1 . . loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.11111 -0.05556 2 0.22222 -0.11111 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w M1' 0.23153(6) 0.05556 M2' 0.20910(7) 0.05556 O1' -0.2309(3) 0.05556 O1" 0.1957(3) 0.05556 O2' -0.2057(3) 0.05556 O2" 0.2170(3) 0.05556 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id M1x1 M1 x 1 M1z1 M1 z 1 M1x2 M1 x 2 M1z2 M1 z 2 M2x1 M2 x 1 M2z1 M2 z 1 M2x2 M2 x 2 M2z2 M2 z 2 O1x1 O1 x 1 O1z1 O1 z 1 O2x1 O2 x 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin M1x1 0 -0.050(3) M1z1 0 -0.018(3) M1x2 0 0.025(2) M1z2 0 0.006(2) M2x1 0 -0.025(6) M2z1 0 0.028(5) M2x2 0 0.004(4) M2z2 0 -0.018(3) O1x1 -0.020(7) -0.0102(18) O1z1 -0.010(6) -0.0104(15) O2x1 -0.017(7) -0.0087(18) O2z1 -0.010(6) -0.0131(14) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w M1 0.2121 0 0.1061 0 0.3889 M2 0.1818 0 0.0909 0 0.3333 # O1 0.2424 0 0.1212 -0.0108 0.4444 # O2 0.2424 0 0.1212 0.0047 0.4444 O1 0.1818 0 0.0909 -0.0116(8) 0.3333 O2 0.1818 0 0.0909 0.0064(8) 0.3333 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av M1 O1 . . no 1.98(3) 1.95(3) 1.96(4) M1 O1 . 3_555 no 1.98(3) 1.95(3) 1.96(4) M1 O1" . . no 1.89(2) 1.89(2) 1.89(2) M1 O1" . 3_555 no 1.89(2) 1.89(2) 1.89(2) M1 O2 . 1_545 no 1.96(2) 1.92(2) 1.95(2) M1 O2 . . no 1.96(2) 1.92(2) 1.95(2) M1 O2 . 3_555 no 1.96(2) 1.92(2) 1.95(2) M1 O2 . 3_565 no 1.96(2) 1.92(2) 1.95(2) M1 O2" . 1_545 no 1.963(13) 1.963(13) 1.963(13) M1 O2" . . no 1.963(13) 1.963(13) 1.963(13) M1 O2" . 3_555 no 1.963(13) 1.963(13) 1.963(13) M1 O2" . 3_565 no 1.963(13) 1.963(13) 1.963(13) M2 O1 . . no 1.97(2) 1.94(3) 1.96(3) M2 O1 . 1_565 no 1.97(2) 1.94(3) 1.96(3) M2 O1 . 3_656 no 1.97(2) 1.94(3) 1.96(3) M2 O1 . 3_666 no 1.97(2) 1.94(3) 1.96(3) M2 O2 . 1_556 no 2.02(4) 1.92(4) 1.98(4) M2 O2 . 3_665 no 2.02(4) 1.92(4) 1.98(4) M2 O2' . 1_556 no 2.02(3) 2.02(3) 2.02(3) M2 O2' . 3_665 no 2.02(3) 2.02(3) 2.02(3) M2' O1' . 5_655 no 2.170(10) 2.170(10) 2.170(10) M2' O1' . 3_656 no 1.985(7) 1.985(7) 1.985(7) M2' O1' . 3_666 no 1.985(7) 1.985(7) 1.985(7) M2' O1" . . no 1.961(7) 1.961(7) 1.961(7) M2' O1" . 1_565 no 1.961(7) 1.961(7) 1.961(7) M2' O2 . 1_556 no 1.93(3) 1.93(3) 1.93(3)