#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100910.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_1100910 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1292 _journal_page_last 1293 _publ_section_title ; Bismuth(V) iron(III) tris(phosphate) oxide ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P2 (1) /m' loop_ _publ_author_name 'Benabad, Aicha' 'Bakhous, Karima' 'Cherkaoui, Fatima' 'Holt, Elizabeth M.' _publ_section_synopsis ; Bi^V^~0.4~Fe^III^~3~O(PO~4~)~3~ exists as a branched polymeric chain of Fe atoms singly or doubly bridged by oxo and phosphate O atoms, in between which are found Bi sites. ; _chemical_name_systematic 'Bismuth(V) iron(III) tris(phosphate) oxide' _chemical_name_common 'Bismuth(V)iron(III) oxophosphate' _chemical_formula_moiety 'Bi0.4 Fe3 O (PO4)3' _chemical_formula_sum 'Bi0.4 Fe3 O13 P3' _chemical_formula_structural 'Bi0.4 Fe3 O (PO4)3' _chemical_formula_weight 552.04 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 7.4960(10) _cell_length_b 6.3080(10) _cell_length_c 10.125(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.110(10) _cell_angle_gamma 90.00 _cell_volume 471.32(13) _cell_formula_units_Z 2 _cell_measurement_reflns_used 35 _cell_measurement_theta_min 8.5 _cell_measurement_theta_max 13.2 _cell_measurement_temperature 293(2) _exptl_crystal_description 'chunk' _exptl_crystal_colour red _exptl_crystal_size_max .1 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _exptl_crystal_density_diffrn 3.890 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 520.4 _exptl_absorpt_coefficient_mu 12.579 _exptl_absorpt_correction_type '\y-scan' _exptl_absorpt_process_details '(XEMP; Siemens, 1990a)' _exptl_absorpt_correction_T_min .244 _exptl_absorpt_correction_T_max .284 _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Syntex P4 four-circle' _diffrn_measurement_method \q/2\q _diffrn_reflns_number 2030 _diffrn_reflns_av_R_equivalents .088 _diffrn_reflns_av_sigmaI/netI .145 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 30 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_max .986 _diffrn_measured_fraction_theta_full .986 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% .000 _reflns_number_total 1468 _reflns_number_gt 867 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .099 _refine_ls_R_factor_gt .058 _refine_ls_wR_factor_ref .128 _refine_ls_goodness_of_fit_ref .835 _refine_ls_restrained_S_all .835 _refine_ls_number_reflns 1468 _refine_ls_number_parameters 115 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment none _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max .056 _refine_ls_shift/su_mean .049 _refine_diff_density_max .25 _refine_diff_density_min -.72 _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_extinction_coef .0000(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' .3010 .8450 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.8610 10.5590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _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 _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Bi1 .6591(2) 1/4 .19371(15) .0114(5) Uani d SP .40(3) . . Bi Fe1 0 0 0 .0070(4) Uani d S 1 . . Fe Fe2 .6496(2) 1/4 -.20185(16) .0060(4) Uani d S 1 . . Fe Fe3 .2143(2) 1/4 -.43654(16) .0081(4) Uani d S 1 . . Fe O1 .8762(11) 1/4 -.0928(7) .0088(16) Uani d S 1 . . O P1 .7834(4) 1/4 .5116(3) .0072(6) Uani d S 1 . . P O11 .9749(10) 1/4 .5901(8) .0120(18) Uani d S 1 . . O O12 .6511(11) 1/4 .6076(8) .0129(18) Uani d S 1 . . O O13 .7512(8) 0.0608(9) .4154(5) .0113(12) Uani d . 1 . . O P2 .3173(4) 1/4 -.1129(3) .0061(6) Uani d S 1 . . P O21 .3585(10) 1/4 -.2563(7) .0060(15) Uani d S 1 . . O O22 .5078(11) 1/4 -.0310(7) .0091(16) Uani d S 1 . . O O23 .2109(7) 0.0486(9) -.0936(5) .0088(12) Uani d . 1 . . O P3 .2634(4) 1/4 .2394(3) .0064(6) Uani d S 1 . . P O31 .2150(12) 1/4 .3744(8) .0161(19) Uani d S 1 . . O O32 .0829(10) 1/4 .1343(7) .0083(16) Uani d S 1 . . O O33 .3797(7) 0.4374(9) .2129(5) .0093(12) Uani d . 1 . . O 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 .0118(8) .0106(9) .0121(8) 0 .0033(6) 0 Fe1 .0078(7) .0038(7) .0098(8) -.0015(6) .0030(6) -.0002(6) Fe2 .0051(7) .0052(8) .0078(7) 0 .0018(6) 0 Fe3 .0107(8) .0064(8) .0074(8) 0 .0020(6) 0 O1 .013(4) .008(4) .003(3) 0 -.004(3) 0 P1 .0109(13) .0045(13) .0075(13) 0 .0051(11) 0 O11 .009(4) .015(5) .011(4) 0 -.002(3) 0 O12 .010(4) .021(5) .008(4) 0 .001(3) 0 O13 .020(3) .005(3) .009(3) .002(2) .003(2) .002(2) P2 .0074(12) .0049(13) .0076(13) 0 .0059(10) 0 O21 .002(3) .010(4) .006(3) 0 .000(3) 0 O22 .013(4) .011(4) .002(3) 0 -.001(3) 0 O23 .011(3) .006(3) .011(3) .002(2) .004(2) .002(2) P3 .0091(13) .0039(13) .0064(13) 0 .0023(10) 0 O31 .022(4) .020(5) .008(4) 0 .006(3) 0 O32 .022(3) .020(4) .007(4) 0 .006(3) 0 O33 .010(3) .005(3) .013(3) .000(2) .003(2) .001(2)