#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300033.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300033 loop_ _publ_author_name 'Henry, Paul F.' 'Weller, Mark T.' 'Wilson, Chick C.' _publ_section_title ; Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction ; _journal_issue 6 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 1361 _journal_page_last 1367 _journal_volume 36 _journal_year 2003 _chemical_formula_sum 'Fe3 O8 P2' _chemical_formula_weight 357.48 _chemical_name_systematic ' ?' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.0 _cell_angle_beta 99.348(3) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.8828(3) _cell_length_b 11.1738(3) _cell_length_c 6.14402(18) _cell_volume 601.72(3) _[local]_cod_data_source_file he0320.cif _[local]_cod_data_source_block Fe3(PO4)2_phase_1 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (48 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 601.72443 _cod_database_code 2300033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +x,-y+1/2,+z+1/2 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 FE1 0.028(6) 0.019(5) 0.049(7) 0.003(5) -0.010(5) -0.001(5) FE2 0.051(8) 0.030(6) 0.058(8) 0.019(5) 0.008(6) -0.009(6) FE3 0.037(6) 0.030(6) 0.048(7) 0.000(6) 0.000(5) 0.004(6) 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_occupancy _atom_site_type_symbol FE1 0.9276(9) 0.1168(6) 0.8692(12) 0.03344 Uani 1.0 FE FE2 0.7235(9) 0.0811(6) 0.3308(14) 0.0464 Uani 1.0 FE FE3 0.3631(8) 0.1939(7) 0.1221(13) 0.03901 Uani 1.0 FE P4 0.0946(15) 0.1360(11) 0.389(2) 0.037(3) Uiso 1.0 P P5 0.6047(16) 0.0889(11) 0.803(3) 0.037(3) Uiso 1.0 P O6 0.076(3) 0.065(2) 0.174(3) 0.021(3) Uiso 1.0 O O7 0.481(2) 0.1806(19) 0.826(4) 0.021(3) Uiso 1.0 O O8 0.9463(19) 0.2035(19) 0.396(4) 0.021(3) Uiso 1.0 O O9 0.698(2) 0.122(2) 0.625(3) 0.021(3) Uiso 1.0 O O10 0.226(2) 0.2233(17) 0.381(4) 0.021(3) Uiso 1.0 O O11 0.720(2) 0.090(2) 0.017(3) 0.021(3) Uiso 1.0 O O12 0.131(3) 0.0600(19) 0.598(3) 0.021(3) Uiso 1.0 O O13 0.530(3) -0.0337(14) 0.760(4) 0.021(3) Uiso 1.0 O loop_ _atom_type_symbol FE P O loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O6 FE1 O8 -1_656 -2_566 175.0(9) n O9 FE2 O11 1_555 1_555 161.4(11) n O9 FE2 O12 1_555 -1_656 98.5(10) n O11 FE2 O12 1_555 -1_656 99.5(10) n O7 FE3 O10 -2_565 -2_565 109.1(9) n O7 FE3 O13 -2_565 -1_656 102.5(9) n O10 FE3 O13 -2_565 -1_656 147.4(9) n O6 P4 O8 1_555 1_455 108.0(15) n O6 P4 O10 1_555 1_555 106.0(16) n O6 P4 O12 1_555 1_555 114.7(15) n O8 P4 O10 1_455 1_555 110.6(14) n O8 P4 O12 1_455 1_555 108.6(16) n O10 P4 O12 1_555 1_555 108.9(15) n O7 P5 O9 1_555 1_555 112.8(16) n O7 P5 O11 1_555 1_556 107.9(16) n O7 P5 O13 1_555 1_555 108.7(15) n O9 P5 O11 1_555 1_556 104.5(16) n O9 P5 O13 1_555 1_555 111.4(16) n O11 P5 O13 1_556 1_555 111.5(17) n FE1 O6 P4 -1_656 1_555 128.4(15) n FE3 O7 P5 -2_566 1_555 135.0(16) n FE1 O8 P4 -2_565 1_655 123.4(14) n FE2 O9 P5 1_555 1_555 141.5(16) n FE3 O10 P4 -2_566 1_555 130.7(16) n FE2 O11 P5 1_555 1_554 139.6(17) n FE2 O12 P4 -1_656 1_555 130.7(15) n FE3 O13 P5 -1_656 1_555 123.2(15) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag FE1 P5 1_555 2.848(17) n FE1 O6 1_656 2.19(2) n FE1 O6 -1_656 2.05(2) n FE1 O8 -2_566 2.02(2) n FE1 O9 1_555 2.33(2) n FE1 O11 1_556 2.21(3) n FE2 O8 1_555 2.39(2) n FE2 O9 1_555 1.91(2) n FE2 O11 1_555 1.93(2) n FE2 O12 -1_656 2.04(2) n FE2 O13 -1_656 2.29(2) n FE3 O7 1_554 2.25(2) n FE3 O7 -2_565 2.05(2) n FE3 O10 1_555 2.18(2) n FE3 O10 -2_565 1.99(2) n FE3 O13 -1_656 2.10(2) n P4 O6 1_555 1.526(2) n P4 O8 1_455 1.525(2) n P4 O10 1_555 1.525(2) n P4 O12 1_555 1.526(2) n P5 FE1 1_555 2.848(17) n P5 O7 1_555 1.525(2) n P5 O9 1_555 1.525(2) n P5 O11 1_556 1.525(2) n P5 O13 1_555 1.525(2) n O6 FE1 1_454 2.19(2) n O6 FE1 -1_656 2.05(2) n O6 P4 1_555 1.526(2) n O7 FE3 1_556 2.25(2) n O7 FE3 -2_566 2.05(2) n O7 P5 1_555 1.525(2) n O8 FE1 -2_565 2.02(2) n O8 FE2 1_555 2.39(2) n O8 P4 1_655 1.525(2) n O9 FE1 1_555 2.33(2) n O9 FE2 1_555 1.91(2) n O9 P5 1_555 1.525(2) n O10 FE3 1_555 2.18(2) n O10 FE3 -2_566 1.99(2) n O10 P4 1_555 1.525(2) n O11 FE1 1_554 2.21(3) n O11 FE2 1_555 1.93(2) n O11 P5 1_554 1.525(2) n O12 FE2 -1_656 2.04(2) n O12 P4 1_555 1.526(2) n O13 FE2 -1_656 2.29(2) n O13 FE3 -1_656 2.10(2) n O13 P5 1_555 1.525(2) n