#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2013050.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_2013050 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i152 _journal_page_last i153 _publ_section_title ; Zn location in the W-type hexagonal ferrite SrZnCoFe~16~O~27~ ; loop_ _publ_author_name 'Graetsch, Heribert A.' _chemical_name_common 'W hexaferrite' _chemical_formula_moiety 'Co Fe16 O27 Sr Zn' _chemical_formula_sum 'Co Fe16 O27 Sr Zn' _chemical_formula_iupac 'Co Fe16 O27 Sr Zn' _chemical_formula_weight 1537.52 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, -x, -z+1/2' 'y, x, -z' 'x-y, -y, -z' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -x+y, -z' '-y, x-y, z' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x+y, -x, z' '-x, -y, -z' 'x, y, -z-1/2' 'y, x, z-1/2' '-y, -x, z' '-x+y, y, z' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' 'x, x-y, z' 'y, -x+y, -z' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' 'x-y, x, -z' _cell_length_a 5.9020(10) _cell_length_b 5.9020(10) _cell_length_c 32.780(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 988.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 5.164 _diffrn_ambient_temperature 293(2) 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 Sr 0.0 0.0 0.25 0.01301(10) Uani d S 1 . . Sr Fe1 0.5 1.0 0.0 0.00701(8) Uani d SP 0.66667 . . Fe Co1 0.5 1.0 0.0 0.00701(8) Uani d SP 0.33333 . . Co Fe2 0.0 0.0 0.056350(14) 0.00632(9) Uani d SP 0.64430(10) . . Fe Zn2 0.0 0.0 0.056350(14) 0.00632(9) Uani d SP 0.35570(10) . . Zn Fe3 0.3333 0.6667 -0.074897(15) 0.00573(10) Uani d S 1 . . Fe Fe4 0.3333 0.6667 0.093675(15) 0.00531(10) Uani d SP 0.85570(10) . . Fe Zn4 0.3333 0.6667 0.093675(15) 0.00531(10) Uani d SP 0.14430(10) . . Zn Fe5 0.83562(3) 1.67123(6) 0.151283(9) 0.00552(6) Uani d S 1 . . Fe Fe6 0.3333 0.6667 0.208509(16) 0.00529(10) Uani d S 1 . . Fe Fe7 0.3333 0.6667 -0.25459(4) 0.0041(2) Uani d SP 0.5 . . Fe O1 0.82328(14) 1.6466(3) 0.03606(4) 0.0072(3) Uani d S 1 . . O O2 0.3333 0.6667 0.03487(8) 0.0084(5) Uani d S 1 . . O O3 0.51093(14) 1.0219(3) 0.11089(4) 0.0059(3) Uani d S 1 . . O O4 0.0 0.0 0.11408(8) 0.0072(5) Uani d S 1 . . O O5 0.16277(15) 0.3255(3) 0.18041(5) 0.0075(3) Uani d S 1 . . O O6 0.3333 0.6667 -0.18063(8) 0.0058(5) Uani d S 1 . . O O7 0.4854(2) 0.9709(4) 0.25 0.0085(4) Uani d S 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 Sr 0.01438(13) 0.01438(13) 0.0103(2) 0.00719(7) 0.0 0.0 Fe1 0.00781(12) 0.00714(17) 0.00585(15) 0.00357(8) -0.00033(7) -0.00067(15) Co1 0.00781(12) 0.00714(17) 0.00585(15) 0.00357(8) -0.00033(7) -0.00067(15) Fe2 0.00690(12) 0.00690(12) 0.00515(19) 0.00345(6) 0.0 0.0 Zn2 0.00690(12) 0.00690(12) 0.00515(19) 0.00345(6) 0.0 0.0 Fe3 0.00640(13) 0.00640(13) 0.0044(2) 0.00320(6) 0.0 0.0 Fe4 0.00527(12) 0.00527(12) 0.0054(2) 0.00264(6) 0.0 0.0 Zn4 0.00527(12) 0.00527(12) 0.0054(2) 0.00264(6) 0.0 0.0 Fe5 0.00576(9) 0.00483(12) 0.00567(11) 0.00242(6) -0.00012(5) -0.00024(10) Fe6 0.00573(12) 0.00573(12) 0.0044(2) 0.00286(6) 0.0 0.0 Fe7 0.00484(19) 0.00484(19) 0.0027(6) 0.00242(9) 0.0 0.0 O1 0.0080(4) 0.0076(6) 0.0059(6) 0.0038(3) 0.0007(3) 0.0015(5) O2 0.0097(7) 0.0097(7) 0.0058(11) 0.0048(3) 0.0 0.0 O3 0.0074(4) 0.0060(6) 0.0038(5) 0.0030(3) 0.0002(3) 0.0005(5) O4 0.0088(6) 0.0088(6) 0.0042(10) 0.0044(3) 0.0 0.0 O5 0.0073(4) 0.0085(7) 0.0070(6) 0.0042(3) -0.0010(3) -0.0019(5) O6 0.0048(6) 0.0048(6) 0.0078(11) 0.0024(3) 0.0 0.0 O7 0.0135(7) 0.0060(9) 0.0036(8) 0.0030(5) 0.0 0.0 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 Sr O5 16 2.8235(16) no Sr O5 20 2.8235(16) no Sr O5 . 2.8235(16) no Sr O5 14_556 2.8235(16) no Sr O5 7 2.8235(16) no Sr O5 3 2.8235(16) no Sr O7 7_565 2.955(3) no Sr O7 7_455 2.955(3) no Sr O7 3_655 2.955(3) no Sr O7 1_545 2.955(3) no Sr O7 3_665 2.955(3) no Sr O7 1_445 2.955(3) no Fe1 O1 8_655 2.0336(10) no Fe1 O1 20_575 2.0336(10) no Fe1 O1 4_455 2.0336(10) no Fe1 O1 16_775 2.0336(10) no Fe1 O2 13_675 2.0517(15) no Fe1 O2 . 2.0517(15) no Fe1 Fe1 4_455 2.9510(5) no Fe1 Fe1 4_565 2.9510(5) no Fe1 Fe1 4_455 2.9510(5) no Fe1 Fe1 4_565 2.9510(5) no Fe1 Fe1 8_665 2.9510(5) no Fe1 Fe1 8_655 2.9510(5) no Fe2 O4 . 1.892(3) no Fe2 O1 1_435 1.9251(15) no Fe2 O1 16_765 1.9251(15) no Fe2 O1 20_465 1.9251(15) no Fe3 O3 4_455 1.9815(15) no Fe3 O3 13_675 1.9815(15) no Fe3 O3 8_655 1.9815(15) no Fe3 O1 8_655 2.0455(15) no Fe3 O1 4_455 2.0455(15) no Fe3 O1 13_675 2.0455(15) no Fe3 Fe1 4_455 2.9884(8) no Fe3 Fe1 8_655 2.9884(8) no Fe4 O3 . 1.9012(15) no Fe4 O3 16_665 1.9012(15) no Fe4 O3 20_565 1.9012(15) no Fe4 O2 . 1.928(3) no Fe5 O5 20_675 1.9257(10) no Fe5 O5 16_675 1.9257(10) no Fe5 O6 13_675 1.9769(14) no Fe5 O4 1_675 2.0763(15) no Fe5 O3 16_775 2.1263(11) no Fe5 O3 20_575 2.1263(11) no Fe5 Fe5 16_885 2.9106(7) no Fe5 Fe5 20_585 2.9106(7) no Fe5 Sr 1_675 3.6463(9) no Fe6 O5 20_565 1.9719(15) no Fe6 O5 . 1.9719(15) no Fe6 O5 16_665 1.9719(16) no Fe6 O7 . 2.0657(17) no Fe6 O7 3_665 2.0657(17) no Fe6 O7 7_565 2.0657(17) no Fe6 Fe6 14_556 2.7202(13) no Fe7 O7 13_675 1.859(2) no Fe7 O7 15_455 1.859(2) no Fe7 O7 19_655 1.859(2) no Fe7 O6 14 2.124(3) no