#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008808.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_1008808 _chemical_name_systematic 'Potassium oxotitanium phosphate(V)' _chemical_formula_structural 'K (Ti O) (P O4)' _chemical_formula_sum 'K O5 P Ti' _publ_section_title 'Na Ti O P O4 and K Ti O P O4 at 110 K' loop_ _publ_author_name 'Dahaoui, S' 'Hansen, N K' 'Menaert, B' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 53 _journal_year 1997 _journal_page_first 1173 _journal_page_last 1176 _cell_length_a 12.7982(9) _cell_length_b 6.3937(7) _cell_length_c 10.5853(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 866.2 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Ti4+ 4.000 O2- -2.000 P5+ 5.000 K1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ti1 Ti4+ 4 a 0.37309(1) 0.49989(2) 0. 1. 0 d O1 O2- 4 a 0.27624(5) 0.5413(1) -0.11043(7) 1. 0 d Ti2 Ti4+ 4 a 0.24641(1) 0.26951(2) 0.25125(2) 1. 0 d O2 O2- 4 a 0.27523(5) 0.4673(1) 0.14306(6) 1. 0 d P1 P5+ 4 a 0.49787(2) 0.33640(3) 0.25999(3) 1. 0 d O3 O2- 4 a 0.48577(5) 0.4873(1) 0.14987(6) 1. 0 d O4 O2- 4 a 0.50947(5) 0.4654(1) 0.38309(6) 1. 0 d O5 O2- 4 a 0.40007(5) 0.1990(1) 0.27899(7) 1. 0 d O6 O2- 4 a 0.59353(5) 0.1931(1) 0.24065(7) 1. 0 d P2 P5+ 4 a 0.18102(2) 0.50196(4) 0.51245(2) 1. 0 d O7 O2- 4 a 0.11228(5) 0.3107(1) 0.54068(6) 1. 0 d O8 O2- 4 a 0.11166(5) 0.6918(1) 0.48717(7) 1. 0 d O9 O2- 4 a 0.25303(5) 0.5385(1) 0.62785(6) 1. 0 d O10 O2- 4 a 0.25325(6) 0.4610(1) 0.39909(6) 1. 0 d K1 K1+ 4 a 0.37683(2) 0.77983(3) 0.30901(3) 1. 0 d K2 K1+ 4 a 0.10553(2) 0.69986(3) 0.06362(3) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ti1 0.00257(3) -0.00003(3) -0.00009(3) 0.00219(3) 0.00025(3) 0.00243(3) O1 0.0051(2) -0.0003(1) -0.0015(1) 0.0052(2) 0.0008(1) 0.0051(2) Ti2 0.00231(3) -0.00005(3) 0.00015(3) 0.00243(3) -0.00004(3) 0.00230(3) O2 0.0050(1) -0.0001(1) 0.0009(1) 0.0046(2) 0.0012(1) 0.0043(1) P1 0.00235(5) 0.00006(4) -0.00022(5) 0.00280(5) 0.00008(5) 0.00283(6) O3 0.0050(1) -0.0007(1) -0.0009(1) 0.0052(2) 0.0018(1) 0.0049(1) O4 0.0047(1) 0.0004(1) -0.0012(1) 0.0057(2) -0.0015(1) 0.0043(1) O5 0.0033(1) -0.0006(1) 0.0001(1) 0.0045(1) 0.0005(1) 0.0061(1) O6 0.0033(1) 0.0009(1) -0.0001(1) 0.0051(1) -0.0004(1) 0.0065(2) P2 0.00326(5) -0.00011(5) 0.00011(5) 0.00235(5) -0.00023(4) 0.00281(6) O7 0.0053(2) -0.0007(1) 0.0010(1) 0.0030(1) 0.0001(1) 0.0055(2) O8 0.0060(1) 0.0008(1) -0.0010(1) 0.0032(1) 0.0002(1) 0.0065(2) O9 0.0056(1) 0.0007(1) -0.0013(1) 0.0051(1) -0.0012(1) 0.0044(1) O10 0.0054(1) -0.0009(1) 0.0014(1) 0.0055(2) -0.0014(1) 0.0044(1) K1 0.00918(6) 0.00152(4) 0.00208(5) 0.0044(5) 0.00036(4) 0.00869(6) K2 0.00548(5) 0.00190(4) -0.00007(4) 0.00814(6) -0.00054(5) 0.01023(6) _refine_ls_R_factor_all 0.0123