#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300030.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_2300030 _journal_name_full 'Journal of Applied Crystallography' _journal_year 2003 _journal_volume 36 _journal_page_first 1361 _journal_page_last 1367 _chemical_formula_sum "Fe1.00 Ni0.50 O4 P" _chemical_formula_weight 180.17 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 _cell_length_a 5.98709(4) _cell_length_b 4.72008(3) _cell_length_c 10.35700(8) _cell_angle_alpha 90.0 _cell_angle_beta 90.8913(3) _cell_angle_gamma 90.0 _cell_volume 292.64883 _cell_formula_units_Z 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_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol FE1 0.5 0.0 0.0 0.00917 Uani 0.356(8) FE NI2 0.5 0.0 0.0 0.00917 Uani 0.644(8) NI FE3 0.23773(11) -0.0189(2) 0.28158(8) 0.01544 Uani 0.822(4) FE NI4 0.23773(11) -0.0189(2) 0.28159(8) 0.01544 Uani 0.178(4) NI O5 0.2770(2) 0.7466(3) 0.10199(14) 0.01179 Uani 1.0 O O6 0.2539(3) 0.1896(3) 0.46032(14) 0.01254 Uani 1.0 O O7 0.0676(2) 0.3185(3) 0.17842(15) 0.01296 Uani 1.0 O O8 0.4698(3) 0.2775(3) 0.15973(16) 0.01405 Uani 1.0 O P9 0.2596(3) 0.4306(3) 0.09730(15) 0.00857 Uani 1.0 P 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 0.0110(7) 0.0069(7) 0.0096(7) 0.0019(5) 0.0011(5) -0.0008(6) NI2 0.0110(7) 0.0069(7) 0.0096(7) 0.0019(5) 0.0011(5) -0.0008(6) FE3 0.0160(6) 0.0164(6) 0.0140(5) 0.0002(5) 0.0021(4) 0.0018(5) NI4 0.0160(6) 0.0164(6) 0.0140(5) 0.0002(5) 0.0021(4) 0.0018(5) O5 0.0158(10) 0.0037(11) 0.0159(10) -0.0027(9) -0.0003(8) -0.0037(8) O6 0.0171(10) 0.0111(9) 0.0095(10) 0.0021(8) 0.0035(8) -0.0007(7) O7 0.0176(11) 0.0122(9) 0.0092(9) -0.0013(7) 0.0038(8) 0.0069(8) O8 0.0154(9) 0.0120(10) 0.0147(9) 0.0037(8) 0.0005(7) 0.0083(9) P9 0.0127(10) 0.0019(10) 0.0112(11) 0.0000(8) 0.0033(8) 0.0063(8) 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_distance _geom_bond_publ_flag FE1 O5 . 1_545 2.0911(14) N FE1 O5 . -1_665 2.0911(14) N FE1 O6 . 2_645 2.1135(14) N FE1 O6 . -2_565 2.1135(14) N FE1 O8 . 1_555 2.1201(16) N FE1 O8 . -1_655 2.1201(16) N FE1 P9 . 1_555 2.6950(16) N FE1 P9 . -1_655 2.6950(16) N NI2 O5 . 1_545 2.0911(14) N NI2 O5 . -1_665 2.0911(14) N NI2 O6 . 2_645 2.1135(14) N NI2 O6 . -2_565 2.1135(14) N NI2 O8 . 1_555 2.1201(16) N NI2 O8 . -1_655 2.1201(16) N NI2 P9 . 1_555 2.6950(16) N NI2 P9 . -1_655 2.6950(16) N FE3 O5 . 1_545 2.1804(17) N FE3 O6 . 1_555 2.0974(17) N FE3 O7 . 1_555 2.1637(16) N FE3 O7 . 2_545 2.0312(16) N FE3 O8 . 1_555 2.3526(17) N FE3 O8 . 2_645 2.0800(18) N FE3 P9 . 1_555 2.8579(17) N NI4 O5 . 1_545 2.1804(17) N NI4 O6 . 1_555 2.0973(17) N NI4 O7 . 1_555 2.1637(16) N NI4 O7 . 2_545 2.0312(16) N NI4 O8 . 1_555 2.3527(17) N NI4 O8 . 2_645 2.0800(18) N NI4 P9 . 1_555 2.8580(17) N O5 FE1 . 1_565 2.0911(14) N O5 NI2 . 1_565 2.0911(14) N O5 FE3 . 1_565 2.1804(17) N O5 NI4 . 1_565 2.1804(17) N O5 P9 . 1_555 1.496(2) N O6 FE1 . 2_655 2.1135(14) N O6 NI2 . 2_655 2.1135(14) N O6 FE3 . 1_555 2.0974(17) N O6 NI4 . 1_555 2.0973(17) N O6 P9 . -2_566 1.5277(19) N O7 FE3 . 1_555 2.1637(16) N O7 FE3 . 2_555 2.0312(16) N O7 NI4 . 1_555 2.1637(16) N O7 NI4 . 2_555 2.0312(16) N O7 P9 . 1_555 1.529(2) N O8 FE1 . 1_555 2.1201(16) N O8 NI2 . 1_555 2.1201(16) N O8 FE3 . 1_555 2.3526(17) N O8 FE3 . 2_655 2.0800(18) N O8 NI4 . 1_555 2.3527(17) N O8 NI4 . 2_655 2.0800(18) N O8 P9 . 1_555 1.581(2) N P9 FE1 . 1_555 2.6950(16) N P9 NI2 . 1_555 2.6950(16) N P9 FE3 . 1_555 2.8579(17) N P9 NI4 . 1_555 2.8580(17) N P9 O5 . 1_555 1.496(2) N P9 O6 . -2_565 1.5277(19) N P9 O7 . 1_555 1.529(2) N P9 O8 . 1_555 1.581(2) N