#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003076.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_2003076 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _journal_page_first 157 _journal_page_last 164 _publ_section_title ; Solution and Refinement of the Structure of Bi7Ta3O18 Using Single-Crystal X-ray and Powder Neutron Diffraction Data ; loop_ _publ_author_name 'Ling, C. D.' 'Schmid, S.' 'Withers, R. L.' 'Thompson, J. G.' 'Ishizawa, N.' 'Kishimoto, S' _chemical_name_systematic 'bismuth tantalum oxide' _chemical_formula_sum 'Bi7 O18 Ta3' _chemical_formula_weight 2293.71 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'C 1' _symmetry_space_group_name_Hall 'C 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,1/2+y,+z _cell_length_a 34.005(3) _cell_length_b 7.6024(4) _cell_length_c 6.6358(5) _cell_angle_alpha 90.086(6) _cell_angle_beta 109.127(6) _cell_angle_gamma 90.043(6) _cell_volume 1620.8(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 22.76 _cell_measurement_theta_max 37.98 _cell_measurement_temperature 293 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.002 _exptl_crystal_density_diffrn 9.4 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 3776 _exptl_absorpt_coefficient_mu 85.4 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.277 _exptl_absorpt_correction_T_max 0.844 _diffrn_ambient_temperature 293 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.9580(4) _diffrn_radiation_source synchrotron _diffrn_radiation_monochromator Si _diffrn_measurement_device Tsukuba _diffrn_measurement_method ? _diffrn_reflns_number 17604.000000000 _diffrn_reflns_av_R_equivalents .023 _diffrn_reflns_av_sigmaI/netI .049 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 50. _diffrn_reflns_limit_h_min -54 _diffrn_reflns_limit_h_max 54 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_reduction_process equatorial_monochr_Lp _diffrn_standards_number 6 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _reflns_number_total 13798.000000000 _reflns_number_observed 11796.000000000 _reflns_observed_criterion refl_observed_if_Fsqd_>_3.000_sigma(Fsqd) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type Full_matrix _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_obs 0.0386 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0337 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.2490 _refine_ls_number_reflns 11796.000000000 _refine_ls_number_parameters 327 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme w=1/\s^2^ _refine_ls_shift/esd_max .00118 _refine_ls_shift/esd_mean .00019 _refine_diff_density_max 5.80 _refine_diff_density_min -5.61 _refine_ls_extinction_method 'Zachariasen (1968)' _refine_ls_extinction_coef 183E1(3) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi ? -9.511 4.206 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ta ? -3.946 10.597 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? .015015 .012024 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Bi1 .34035(3) .23954(9) .48808(13) .0175(4) Uani ? ? Bi2 .338481(19) -.49941(8) -.03295(9) .0077(3) Uani ? ? Bi3 .352745(18) .00191(8) .00818(8) .0078(3) Uani ? ? Ta4 .439500(19) .25362(8) -.02517(10) .0053(2) Uani ? ? Bi5 .13920(2) .25045(8) .42381(9) .0084(3) Uani ? ? Ta6 .44073(2) -.24841(8) -.01788(10) .0052(3) Uani ? ? Bi7 .145987(18) -.49905(7) -.03491(8) .0074(3) Uani ? ? Ta8 .25045(2) -.25148(9) .00335(10) .0055(2) Uani ? ? Bi9 .13846(2) -.25211(8) .42799(10) .0106(3) Uani ? ? Bi10 .35341(2) -.25195(9) -.49329(11) .0149(4) Uani ? ? Bi11 .44582(2) .01013(9) -.47120(9) .0108(3) Uani ? ? Ta12 .051995(18) -.25145(7) -.03194(9) .0052(3) Uani ? ? Bi13 .249612(19) -.00439(8) -.47642(9) .0076(3) Uani ? ? Bi14 .05081(2) .00216(9) -.50979(10) .0095(3) Uani ? ? Ta15 .24956(2) .25148(9) -.00335(11) .0059(2) Uani ? ? Bi16 .246719(19) -.49654(9) .46346(9) .0090(3) Uani ? ? Bi17 .045577(19) -.49984(8) .42758(9) .0097(3) Uani ? ? Ta18 .052326(18) .25109(7) -.03323(9) .0049(3) Uani ? ? Bi19 .158172(19) -.00140(8) -.00700(8) .0088(3) Uani ? ? Bi20 .44170(2) -.50124(8) .46484(9) .0079(3) Uani ? ? O1 .4279(3) .0028(12) -.1082(13) .0066(14) Uiso ? ? O2 .3787(3) -.2898(13) -.1112(15) .0104(16) Uiso ? ? O3 .1165(3) -.2130(12) .0673(14) .0084(15) Uiso ? ? O4 .3789(3) .2971(13) -.1083(15) .0117(17) Uiso ? ? O5 .1162(3) .2103(11) .0686(13) .0053(14) Uiso ? ? O6 .0674(3) .2152(12) .2988(14) .0068(15) Uiso ? ? O7 .4455(3) .2042(13) .2681(15) .0127(17) Uiso ? ? O8 .4476(3) -.1953(13) .2686(16) .0137(18) Uiso ? ? O9 .4247(3) -.2881(12) -.3500(14) .0096(16) Uiso ? ? O10 .4971(3) -.2166(12) -.0312(14) .0087(15) Uiso ? ? O11 .2356(3) .0006(13) -.0646(15) .0124(16) Uiso ? ? O12 .3814(3) -.0066(13) .4020(14) .0095(15) Uiso ? ? O13 .2581(3) -.2062(13) .3109(15) .0129(17) Uiso ? ? O14 .4506(3) -.4968(13) .0500(15) .0119(17) Uiso ? ? O15 .2662(3) .2029(11) .3241(13) .0085(14) Uiso ? ? O16 .1632(3) -.4978(13) .3090(14) .0100(15) Uiso ? ? O17 .3246(3) .0028(14) -.3502(15) .0146(17) Uiso ? ? O18 .0456(3) -.0030(13) -.1058(14) .0110(16) Uiso ? ? O19 .3779(3) -.4902(14) .3089(15) .0144(17) Uiso ? ? O20 .1917(3) .2938(12) -.0200(14) .0117(16) Uiso ? ? O21 .1131(3) .0024(14) -.3657(15) .0144(17) Uiso ? ? O22 .1907(3) -.2977(14) -.0463(16) .0158(18) Uiso ? ? O23 .0671(3) -.5002(13) .0475(13) .0083(15) Uiso ? ? O24 .1805(3) .0085(14) .3466(16) .0142(18) Uiso ? ? O25 .1098(3) -.4942(14) -.4592(16) .0136(17) Uiso ? ? O26 .0476(3) .2990(12) -.3211(14) .0094(16) Uiso ? ? O27 .0687(3) -.2092(13) .2996(15) .0106(16) Uiso ? ? O28 .2646(3) -.4973(12) .0867(14) .0105(15) Uiso ? ? O29 .4278(3) .2940(13) -.3478(15) .0107(16) Uiso ? ? O30 .0448(3) -.2963(14) -.3225(16) .0148(18) Uiso ? ? O31 .3110(3) .2065(13) .0623(15) .0151(18) Uiso ? ? O32 .3111(3) -.1971(14) .0691(17) .019(2) Uiso ? ? O33 .2428(3) .3012(15) -.2909(17) .022(2) Uiso ? ? O34 .3141(3) -.5071(14) -.4091(16) .0153(18) Uiso ? ? O35 .2463(3) -.3006(14) -.2943(17) .019(2) Uiso ? ? O36 .4982(3) .2185(13) -.0190(14) .0095(16) Uiso ? ? 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 Bi1 .0304(4) .0088(3) .0224(3) .0040(3) .0180(3) .0028(2) Bi2 .0076(2) .0086(2) .0075(2) -.0001(2) .00230(19) -.0002(2) Bi3 .0068(2) .0082(2) .0083(2) .0004(2) .00184(18) -.0001(2) Ta4 .0058(2) .0051(2) .0056(2) -.00038(16) .00254(16) -.00041(15) Bi5 .0111(2) .0093(2) .0085(2) -.00057(19) .00229(18) -.00022(18) Ta6 .0058(2) .0053(2) .0059(2) .00013(16) .00278(16) .00015(15) Bi7 .0073(2) .0080(2) .0074(2) -.0010(2) .0023(2) -.0004(2) Ta8 .0069(2) .00494(17) .0064(2) -.00009(16) .00363(18) -.00013(16) Bi9 .0107(2) .0099(3) .0100(2) .0000(2) .0031(2) .0000(2) Bi10 .0180(3) .0112(3) .0174(3) -.0040(3) .0070(3) -.0006(2) Bi11 .0073(2) .0139(3) .0099(2) .0003(2) .0017(2) .0002(2) Ta12 .0047(2) .0049(2) .0059(2) -.00043(17) .00177(17) -.00029(16) Bi13 .0071(2) .0086(2) .0071(2) .0006(2) .00201(18) -.00056(19) Bi14 .0075(2) .0119(3) .0098(2) -.0001(2) .00397(18) .0000(2) Ta15 .0073(2) .00481(16) .0070(2) -.00018(15) .00411(17) .00023(15) Bi16 .0077(3) .0103(2) .0076(2) .0001(2) .0013(2) -.0005(2) Bi17 .0081(2) .0118(3) .0094(2) -.0001(2) .00276(19) -.0003(2) Ta18 .0054(2) .0049(2) .0060(2) -.00068(17) .00248(17) -.00049(16) Bi19 .0085(2) .0101(2) .0069(2) -.0005(2) .00247(19) .0000(2) Bi20 .0064(2) .0103(2) .0082(2) -.0003(2) .00202(19) .0004(2)