#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2300032.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_2300032 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 'Fe Ni0.5 O4 P' _chemical_formula_weight 180.17 _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 90.8886(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.98729(5) _cell_length_b 4.71923(4) _cell_length_c 10.35671(8) _cell_volume 292.598(4) _[local]_cod_data_source_file he0320.cif _[local]_cod_data_source_block 62NI_phase_1 _[local]_cod_chemical_formula_sum_orig 'Fe1.00 Ni0.50 O4 P' _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 (60 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 (68 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 292.5976 _cod_database_code 2300032 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 0.016(3) 0.027(3) 0.018(3) -0.004(3) 0.0020(19) -0.003(3) NI2 0.016(3) 0.027(3) 0.018(3) -0.004(3) 0.0020(19) -0.003(3) FE3 0.0090(7) 0.0092(8) 0.0093(8) 0.0005(7) 0.0015(5) 0.0003(6) NI4 0.0090(7) 0.0092(8) 0.0093(8) 0.0005(7) 0.0015(5) 0.0003(6) O5 0.0154(10) 0.0133(10) 0.0148(9) -0.0004(10) 0.0020(8) -0.0004(9) O6 0.0186(9) 0.0121(11) 0.0124(11) -0.0025(9) 0.0032(7) 0.0008(8) O7 0.0165(11) 0.0150(11) 0.0138(10) 0.0014(8) 0.0049(8) 0.0036(7) O8 0.0170(9) 0.0134(10) 0.0118(9) 0.0004(8) -0.0008(7) 0.0036(9) P9 0.0131(10) 0.0054(9) 0.0126(11) -0.0020(9) 0.0017(9) 0.0087(9) 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 0.5 0.0 0.0 0.02056 Uani 0.292(2) FE NI2 0.5 0.0 0.0 0.02056 Uani 0.708(2) NI FE3 0.23621(19) -0.0235(3) 0.28215(10) 0.00916 Uani 0.8539(11) FE NI4 0.23621(19) -0.0235(3) 0.28215(10) 0.00916 Uani 0.1461(11) NI O5 0.2771(2) 0.7475(3) 0.10226(14) 0.0145 Uani 1.0 O O6 0.2547(3) 0.1910(3) 0.46042(15) 0.01434 Uani 1.0 O O7 0.0672(2) 0.3168(3) 0.17874(16) 0.01504 Uani 1.0 O O8 0.4698(2) 0.2752(3) 0.15971(14) 0.01407 Uani 1.0 O P9 0.2598(3) 0.4265(3) 0.09766(16) 0.01038 Uani 1.0 P loop_ _atom_type_symbol FE NI O P 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 O5 FE1 O5 1_545 -1_665 180.0 n O5 FE1 O6 1_545 2_645 87.45(6) n O5 FE1 O6 1_545 -2_565 92.55(6) n O5 FE1 O8 1_545 1_555 83.73(6) n O5 FE1 O8 1_545 -1_655 96.27(6) n O5 FE1 O6 -1_665 2_645 92.55(6) n O5 FE1 O6 -1_665 -2_565 87.45(6) n O5 FE1 O8 -1_665 1_555 96.27(6) n O5 FE1 O8 -1_665 -1_655 83.73(6) n O6 FE1 O6 2_645 -2_565 179.9802 n O6 FE1 O8 2_645 1_555 109.95(5) n O6 FE1 O8 2_645 -1_655 70.05(5) n O6 FE1 O8 -2_565 1_555 70.05(5) n O6 FE1 O8 -2_565 -1_655 109.95(5) n O8 FE1 O8 1_555 -1_655 179.9657 n O5 NI2 O5 1_545 -1_665 180.0 n O5 NI2 O6 1_545 2_645 87.45(6) n O5 NI2 O6 1_545 -2_565 92.55(6) n O5 NI2 O8 1_545 1_555 83.73(6) n O5 NI2 O8 1_545 -1_655 96.27(6) n O5 NI2 O6 -1_665 2_645 92.55(6) n O5 NI2 O6 -1_665 -2_565 87.45(6) n O5 NI2 O8 -1_665 1_555 96.27(6) n O5 NI2 O8 -1_665 -1_655 83.73(6) n O6 NI2 O6 2_645 -2_565 179.9802 n O6 NI2 O8 2_645 1_555 109.95(5) n O6 NI2 O8 2_645 -1_655 70.05(5) n O6 NI2 O8 -2_565 1_555 70.05(5) n O6 NI2 O8 -2_565 -1_655 109.95(5) n O8 NI2 O8 1_555 -1_655 179.9657 n O6 FE3 O7 1_555 2_545 92.23(7) n O6 FE3 O8 1_555 2_645 86.16(7) n O7 FE3 O8 2_545 2_645 122.18(7) n O6 NI4 O7 1_555 2_545 92.23(7) n O6 NI4 O8 1_555 2_645 86.16(7) n O7 NI4 O8 2_545 2_645 122.18(7) n FE1 O5 NI2 1_565 1_565 0.0 n FE1 O5 P9 1_565 1_555 126.62(11) n NI2 O5 P9 1_565 1_555 126.62(11) n FE1 O6 NI2 2_655 2_655 0.0 n FE1 O6 FE3 2_655 1_555 122.03(8) n FE1 O6 NI4 2_655 1_555 122.03(8) n FE1 O6 P9 2_655 -2_566 93.82(9) n NI2 O6 FE3 2_655 1_555 122.03(8) n NI2 O6 NI4 2_655 1_555 122.03(8) n NI2 O6 P9 2_655 -2_566 93.82(9) n FE3 O6 NI4 1_555 1_555 0.0 n FE3 O6 P9 1_555 -2_566 129.93(10) n NI4 O6 P9 1_555 -2_566 129.93(10) n FE3 O7 NI4 2_555 2_555 0.0 n FE3 O7 P9 2_555 1_555 132.44(9) n NI4 O7 P9 2_555 1_555 132.44(9) n FE1 O8 NI2 1_555 1_555 0.0 n FE1 O8 FE3 1_555 2_655 115.15(7) n FE1 O8 NI4 1_555 2_655 115.15(7) n FE1 O8 P9 1_555 1_555 92.10(10) n NI2 O8 FE3 1_555 2_655 115.15(7) n NI2 O8 NI4 1_555 2_655 115.15(7) n NI2 O8 P9 1_555 1_555 92.10(10) n FE3 O8 NI4 2_655 2_655 0.0 n FE3 O8 P9 2_655 1_555 125.30(10) n NI4 O8 P9 2_655 1_555 125.30(10) n O5 P9 O6 1_555 -2_565 113.08(12) n O5 P9 O7 1_555 1_555 111.87(15) n O5 P9 O8 1_555 1_555 112.68(14) n O6 P9 O7 -2_565 1_555 112.64(13) n O6 P9 O8 -2_565 1_555 102.69(12) n O7 P9 O8 1_555 1_555 103.12(10) 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 O5 1_545 2.0898(15) n FE1 O5 -1_665 2.0898(15) n FE1 O6 2_645 2.1055(14) n FE1 O6 -2_565 2.1055(14) n FE1 O8 1_555 2.1131(15) n FE1 O8 -1_655 2.1131(15) n FE1 P9 1_555 2.6810(17) n FE1 P9 -1_655 2.6810(17) n NI2 O5 1_545 2.0898(15) n NI2 O5 -1_665 2.0898(15) n NI2 O6 2_645 2.1055(14) n NI2 O6 -2_565 2.1055(14) n NI2 O8 1_555 2.1131(15) n NI2 O8 -1_655 2.1131(15) n NI2 P9 1_555 2.6810(17) n NI2 P9 -1_655 2.6810(17) n FE3 O5 1_545 2.1710(18) n FE3 O6 1_555 2.1069(18) n FE3 O7 1_555 2.172(2) n FE3 O7 2_545 2.0138(17) n FE3 O8 1_555 2.3679(19) n FE3 O8 2_645 2.0808(19) n FE3 P9 1_555 2.862(2) n NI4 O5 1_545 2.1710(18) n NI4 O6 1_555 2.1069(18) n NI4 O7 1_555 2.172(2) n NI4 O7 2_545 2.0138(17) n NI4 O8 1_555 2.3679(19) n NI4 O8 2_645 2.0808(19) n NI4 P9 1_555 2.862(2) n O5 FE1 1_565 2.0898(15) n O5 NI2 1_565 2.0898(15) n O5 FE3 1_565 2.1710(18) n O5 NI4 1_565 2.1710(18) n O5 P9 1_555 1.519(2) n O6 FE1 2_655 2.1055(14) n O6 NI2 2_655 2.1055(14) n O6 FE3 1_555 2.1069(18) n O6 NI4 1_555 2.1069(18) n O6 P9 -2_566 1.526(2) n O7 FE3 1_555 2.172(2) n O7 FE3 2_555 2.0138(17) n O7 NI4 1_555 2.172(2) n O7 NI4 2_555 2.0138(17) n O7 P9 1_555 1.527(2) n O8 FE1 1_555 2.1131(15) n O8 NI2 1_555 2.1131(15) n O8 FE3 1_555 2.3679(19) n O8 FE3 2_655 2.0808(19) n O8 NI4 1_555 2.3679(19) n O8 NI4 2_655 2.0808(19) n O8 P9 1_555 1.575(2) n P9 FE1 1_555 2.6810(17) n P9 NI2 1_555 2.6810(17) n P9 FE3 1_555 2.862(2) n P9 NI4 1_555 2.862(2) n P9 O5 1_555 1.519(2) n P9 O6 -2_565 1.526(2) n P9 O7 1_555 1.527(2) n P9 O8 1_555 1.575(2) n