#------------------------------------------------------------------------------ #$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011792.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_2011792 loop_ _publ_author_name 'Norberg, Stefan T.' 'Svennson, G\"oran' 'Albertsson, J\"orgen' _publ_section_title ; A TiP~2~O~7~ superstructure ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 225 _journal_page_last 227 _journal_paper_doi 10.1107/S0108270100018709 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Ti P2 O7' _chemical_formula_sum 'O7 P2 Ti' _chemical_formula_weight 221.82 _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 108 _cell_length_a 23.5340(5) _cell_length_b 23.5340(5) _cell_length_c 23.5340(5) _cell_measurement_reflns_used 7382 _cell_measurement_temperature 293.0(10) _cell_measurement_theta_max 43.45 _cell_measurement_theta_min 3.60 _cell_volume 13034.3(5) _computing_cell_refinement 'SAINT+ (Bruker, 1999)' _computing_data_collection 'SMART-NT (Bruker, 1998)' _computing_data_reduction ;SAINT+ (Bruker, 1999), Xtal3.7 (Hall et al., 2000) DIFDAT ADDREF ABSORB SORTRF ; _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material 'Xtal3.7 (Hall et al., 2000) BONDLA ATABLE CIFIO' _computing_structure_refinement 'SHELXS97 (Sheldrick, 1997), Xtal3.7 (Hall et al., 2000) CRYLSQ' _diffrn_ambient_temperature 293.0(10) _diffrn_measured_fraction_theta_max .931 _diffrn_measurement_device_type 'Bruker SMART area 1000 CCD' _diffrn_measurement_method 'area detector' _diffrn_radiation_monochromator 'Si(111) assymetric crystal' _diffrn_radiation_source 'MAX II beamline 711' _diffrn_radiation_type 'synchrotron x-ray vertical wiggler' _diffrn_radiation_wavelength .8522(5) _diffrn_reflns_av_R_equivalents .099 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 82262 _diffrn_reflns_theta_max 43.51 _diffrn_reflns_theta_min 1.8 _diffrn_standards_decay_% 'adjusted for decay by flux statistics for each frame' _diffrn_standards_interval_count frame _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.74 _exptl_absorpt_correction_T_max .9283 _exptl_absorpt_correction_T_min .6187 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 1998)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.052 _exptl_crystal_density_meas ? _exptl_crystal_description Rectangular _exptl_crystal_F_000 11664 _exptl_crystal_size_max .060 _exptl_crystal_size_mid .020 _exptl_crystal_size_min .020 _refine_diff_density_max 1.14 _refine_diff_density_min -1.294 _refine_ls_extinction_coef 230E1(4) _refine_ls_extinction_method 'Gaussian (Zachariasen, 1967)' _refine_ls_goodness_of_fit_all 2.779 _refine_ls_goodness_of_fit_ref 2.872 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 408 _refine_ls_number_reflns 8563 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .048 _refine_ls_R_factor_gt .046 _refine_ls_shift/su_max .002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .059 _refine_ls_wR_factor_ref .059 _reflns_number_gt 8363 _reflns_number_total 8970 _reflns_threshold_expression F>4\s(F) _[local]_cod_data_source_file br1307.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'O7 P2 Ti1' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 2011792 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z +y,+z,+x 1/2-y,-z,1/2+x 1/2+y,1/2-z,-x -y,1/2+z,1/2-x +z,+x,+y -z,1/2+x,1/2-y 1/2-z,-x,1/2+y 1/2+z,1/2-x,-y -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,+z +x,1/2-y,1/2+z -y,-z,-x 1/2+y,+z,1/2-x 1/2-y,1/2+z,+x +y,1/2-z,1/2+x -z,-x,-y +z,1/2-x,1/2+y 1/2+z,+x,1/2-y 1/2-z,1/2+x,+y 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_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 .656509(16) .160871(16) .169981(16) .00674(16) Uani ? ? 1.000 ? ? Ti2 .840233(16) -.003435(15) .178285(16) .00642(16) Uani ? ? 1.000 ? ? Ti3 .151885(16) -.007970(16) .164157(16) .00642(16) Uani ? ? 1.000 ? ? Ti4 .498987(15) -.004946(16) .163064(16) .00632(17) Uani ? ? 1.000 ? ? Ti5 .834060(15) .334060(15) .165940(15) .00629(11) Uani ? ? 1.000 ? ? Ti6 1 0 0 .00581(15) Uani ? ? 1.000 ? ? P1 .78869(2) .12394(2) .13763(2) .0062(2) Uani ? ? 1.000 ? ? P2 .86374(2) .20085(2) .20655(2) .0063(2) Uani ? ? 1.000 ? ? P3 .62838(2) .02533(2) .20162(2) .0066(2) Uani ? ? 1.000 ? ? P4 .71337(2) -.03675(2) .13010(2) .0061(2) Uani ? ? 1.000 ? ? P5 .79039(2) .03176(2) -.03638(2) .0064(2) Uani ? ? 1.000 ? ? P6 .87058(2) -.02133(2) .04500(2) .0061(2) Uani ? ? 1.000 ? ? P7 .28624(2) .02618(2) .19636(2) .0066(2) Uani ? ? 1.000 ? ? P8 .36998(2) -.03562(2) .12360(2) .0064(2) Uani ? ? 1.000 ? ? P9 .12310(2) .12310(2) .12310(2) .00695(15) Uani ? ? 1.000 ? ? P10 .69856(2) .19856(2) .30144(2) .00702(15) Uani ? ? 1.000 ? ? P11 .53761(2) -.03761(2) .03761(2) .00635(16) Uani ? ? 1.000 ? ? O1 .81178(8) .17684(7) .17166(8) .0169(9) Uani ? ? 1.000 ? ? O2 .68668(7) .00194(8) .17786(8) .0154(8) Uani ? ? 1.000 ? ? O3 .81727(7) .01098(8) .02117(7) .0124(8) Uani ? ? 1.000 ? ? O4 .31292(7) -.00797(8) .14586(7) .0162(8) Uani ? ? 1.000 ? ? O5 .66089(10) .16089(10) .33911(10) .0573(16) Uani ? ? 1.000 ? ? O6 .5 0 0 .037(2) Uani ? ? 1.000 ? ? O7 .72509(7) .12814(7) .14237(8) .0140(8) Uani ? ? 1.000 ? ? O8 .87117(7) -.07744(7) .19154(7) .0139(8) Uani ? ? 1.000 ? ? O9 .80986(8) .07093(7) .16541(7) .0141(8) Uani ? ? 1.000 ? ? O10 .85824(8) .26433(7) .20113(7) .0138(8) Uani ? ? 1.000 ? ? O11 .68105(8) .23322(7) .14212(8) .0168(9) Uani ? ? 1.000 ? ? O12 .18132(8) -.08233(7) .17883(8) .0165(8) Uani ? ? 1.000 ? ? O13 .63414(7) .08882(7) .20247(8) .0140(8) Uani ? ? 1.000 ? ? O14 .58070(7) .00588(7) .16380(7) .0122(8) Uani ? ? 1.000 ? ? O15 .12347(7) -.00010(7) .23995(7) .0113(7) Uani ? ? 1.000 ? ? O16 .77582(7) -.03918(7) .14399(7) .0113(7) Uani ? ? 1.000 ? ? O17 .86788(7) .31319(7) .09470(7) .0135(8) Uani ? ? 1.000 ? ? O18 .50743(7) -.07451(7) .20365(8) .0135(8) Uani ? ? 1.000 ? ? O19 .49292(7) .03666(7) .23141(7) .0101(7) Uani ? ? 1.000 ? ? O20 .90446(7) .03269(7) .21170(7) .0131(8) Uani ? ? 1.000 ? ? O21 .17576(7) -.01031(7) .08536(7) .0127(8) Uani ? ? 1.000 ? ? O22 .87816(7) -.00015(7) .10491(6) .0096(7) Uani ? ? 1.000 ? ? O23 .91957(7) -.00688(7) .00682(7) .0111(7) Uani ? ? 1.000 ? ? O24 .08364(7) -.04439(8) .14278(8) .0150(8) Uani ? ? 1.000 ? ? O25 .22335(7) .02472(7) .18604(7) .0137(8) Uani ? ? 1.000 ? ? O26 .58611(7) .19490(8) .19196(8) .0156(8) Uani ? ? 1.000 ? ? O27 .80249(7) -.00473(7) .24998(7) .0125(8) Uani ? ? 1.000 ? ? O28 .41758(7) -.01881(7) .16290(7) .0103(7) Uani ? ? 1.000 ? ? O29 .48794(7) .06470(7) .12126(7) .0100(7) Uani ? ? 1.000 ? ? O30 .62209(7) .14061(8) .09873(7) .0145(8) Uani ? ? 1.000 ? ? O31 .12114(8) .06545(8) .14993(8) .0184(9) Uani ? ? 1.000 ? ? O32 .69123(9) .17878(9) .24157(8) .0216(10) Uani ? ? 1.000 ? ? O33 .50739(7) -.04426(7) .09319(7) .0117(7) Uani ? ? 1.000 ? ? 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 Ti1 .00690(16) .00628(16) .00703(16) .00027(11) .00021(10) -.00070(10) Ti2 .00659(16) .00629(16) .00638(16) .00045(10) -.00027(11) .00023(10) Ti3 .00605(16) .00696(16) .00625(16) .00054(11) .00036(10) .00019(10) Ti4 .00680(17) .00659(16) .00557(16) .00062(10) -.00006(10) -.00011(10) Ti5 .00629(11) .00629(11) .00629(11) .00012(10) -.00012(10) -.00012(10) Ti6 .00581(15) .00581(15) .00581(15) .00071(14) .00071(14) .00071(14) P1 .0056(2) .0065(2) .0066(2) .00068(15) -.00019(15) .00043(15) P2 .0065(2) .0057(2) .0068(2) .00061(15) .00077(15) .00029(15) P3 .0061(2) .0073(2) .0065(2) .00030(15) .00012(15) .00052(16) P4 .0056(2) .0070(2) .0057(2) -.00077(15) -.00060(15) .00073(15) P5 .0062(2) .0078(2) .0053(2) -.00040(15) .00021(15) .00003(15) P6 .0057(2) .0068(2) .0058(2) -.00011(15) .00013(15) -.00036(15) P7 .0060(2) .0079(2) .0060(2) -.00090(15) -.00048(15) .00061(15) P8 .0063(2) .0074(2) .0056(2) -.00016(15) -.00005(15) .00051(15) P9 .00695(15) .00695(15) .00695(15) .00039(16) .00039(16) .00039(16) P10 .00702(15) .00702(15) .00702(15) .00015(15) -.00015(15) -.00015(15) P11 .00635(16) .00635(16) .00635(16) -.0006(5) .0006(5) .0006(5) O1 .0126(8) .0127(8) .0252(9) .0005(6) -.0083(6) -.0082(6) O2 .0073(7) .0219(9) .0168(8) .0019(6) .0022(6) -.0094(6) O3 .0087(7) .0205(8) .0080(7) .0052(6) -.0009(5) .0030(5) O4 .0085(8) .0306(10) .0096(8) .0070(6) -.0001(5) -.0068(6) O5 .0573(16) .0573(16) .0573(16) -.0250(11) .0250(11) .0250(11) O6 .037(2) .037(2) .037(2) .030(4) -.030(4) -.030(4) O7 .0059(7) .0146(8) .0216(9) .0001(5) .0017(5) -.0038(6) O8 .0166(8) .0090(7) .0160(8) .0046(5) -.0006(6) .0024(5) O9 .0198(9) .0088(7) .0138(8) .0054(6) .0008(6) .0041(5) O10 .0176(8) .0071(7) .0168(8) .0011(5) -.0041(6) .0016(5) O11 .0179(9) .0072(8) .0252(9) -.0044(6) .0021(6) .0025(6) O12 .0224(9) .0094(8) .0176(8) .0059(6) -.0023(6) .0025(6) O13 .0176(8) .0071(7) .0172(8) -.0008(5) .0021(6) .0027(5) O14 .0069(7) .0196(8) .0101(7) -.0008(5) -.0020(5) -.0006(5) O15 .0176(8) .0108(7) .0054(7) -.0025(5) .0011(5) -.0020(5) O16 .0063(7) .0143(8) .0133(7) .0007(5) -.0019(5) -.0027(5) O17 .0147(8) .0161(8) .0097(7) -.0011(6) .0026(5) -.0059(5) O18 .0153(8) .0098(7) .0155(8) .0050(5) .0042(6) .0057(5) O19 .0134(7) .0107(7) .0062(7) -.0009(5) .0026(5) -.0004(5) O20 .0064(7) .0175(8) .0153(8) -.0021(5) -.0014(5) -.0033(6) O21 .0127(8) .0187(8) .0066(7) .0010(6) .0040(5) -.0009(5) O22 .0106(7) .0130(7) .0051(7) -.0014(5) .0010(5) -.0008(5) O23 .0066(7) .0169(8) .0099(7) -.0003(5) .0021(5) .0008(5) O24 .0087(8) .0195(9) .0166(8) -.0023(6) -.0020(5) -.0003(6) O25 .0061(7) .0188(8) .0161(8) -.0015(5) -.0009(5) -.0032(6) O26 .0112(8) .0185(9) .0172(8) .0042(6) .0063(6) .0017(6) O27 .0168(8) .0126(8) .0081(7) -.0016(5) .0037(5) -.0019(5) O28 .0082(7) .0136(7) .0090(7) -.0015(5) -.0021(5) -.0016(5) O29 .0138(7) .0065(7) .0097(7) .0034(5) .0010(5) .0006(5) O30 .0160(8) .0196(8) .0080(7) .0023(6) -.0025(6) -.0040(6) O31 .0214(9) .0133(8) .0207(9) .0090(6) .0099(7) .0083(6) O32 .0265(10) .0254(10) .0128(9) .0065(7) -.0082(7) -.0101(7) O33 .0144(8) .0127(8) .0080(7) -.0058(5) .0055(5) -.0040(5) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ti .301025 .625305 'Int Tables Vol IV Tables 2.2B and 2.3.1' P .125122 .135681 'Int Tables Vol IV Tables 2.2B and 2.3.1' O .013306 .008972 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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 O7 Ti1 O11 . . 89.27(8) no O7 Ti1 O13 . . 90.62(8) no O7 Ti1 O26 . . 175.73(8) no O7 Ti1 O30 . . 87.66(8) no O7 Ti1 O32 . . 91.58(8) no O11 Ti1 O13 . . 176.46(8) no O11 Ti1 O26 . . 88.94(8) no O11 Ti1 O30 . . 92.81(8) no O11 Ti1 O32 . . 88.68(8) no O13 Ti1 O26 . . 91.40(8) no O13 Ti1 O30 . . 90.73(8) no O13 Ti1 O32 . . 87.78(8) no O26 Ti1 O30 . . 88.55(8) no O26 Ti1 O32 . . 92.26(8) no O30 Ti1 O32 . . 178.32(8) no O8 Ti2 O20 . . 92.12(7) no O8 Ti2 O22 . . 90.36(7) no O8 Ti2 O27 . . 91.05(7) no O8 Ti2 O9 . . 179.46(9) no O8 Ti2 O16 . . 88.28(7) no O20 Ti2 O22 . . 89.12(7) no O20 Ti2 O27 . . 90.66(7) no O20 Ti2 O9 . . 87.34(8) no O20 Ti2 O16 . . 179.36(7) no O22 Ti2 O27 . . 178.58(7) no O22 Ti2 O9 . . 89.68(7) no O22 Ti2 O16 . . 90.37(7) no O27 Ti2 O9 . . 88.91(7) no O27 Ti2 O16 . . 89.84(7) no O9 Ti2 O16 . . 92.26(8) no O12 Ti3 O21 . . 92.40(8) no O12 Ti3 O24 . . 86.61(8) no O12 Ti3 O25 . . 90.05(8) no O12 Ti3 O31 . . 178.86(8) no O12 Ti3 O15 . . 92.68(7) no O21 Ti3 O24 . . 88.79(8) no O21 Ti3 O25 . . 90.81(7) no O21 Ti3 O31 . . 88.15(8) no O21 Ti3 O15 . . 174.61(7) no O24 Ti3 O25 . . 176.62(8) no O24 Ti3 O31 . . 92.40(8) no O24 Ti3 O15 . . 89.71(8) no O25 Ti3 O31 . . 90.94(8) no O25 Ti3 O15 . . 90.99(7) no O31 Ti3 O15 . . 86.75(7) no O14 Ti4 O18 . . 90.28(7) no O14 Ti4 O19 . . 89.96(7) no O14 Ti4 O28 . . 177.84(8) no O14 Ti4 O29 . . 91.53(7) no O14 Ti4 O33 . . 88.20(7) no O18 Ti4 O19 . . 91.52(7) no O18 Ti4 O28 . . 87.69(7) no O18 Ti4 O29 . . 178.10(8) no O18 Ti4 O33 . . 90.25(7) no O19 Ti4 O28 . . 90.82(7) no O19 Ti4 O29 . . 89.06(7) no O19 Ti4 O33 . . 177.45(8) no O28 Ti4 O29 . . 90.50(7) no O28 Ti4 O33 . . 91.09(7) no O29 Ti4 O33 . . 89.23(7) no O10 Ti5 O10 . '7 556' 90.71(8) no O10 Ti5 O10 . '10 645' 90.71(8) no O10 Ti5 O17 . '7 556' 177.28(8) no O10 Ti5 O17 . '10 645' 89.15(7) no O10 Ti5 O17 . . 92.01(7) no O10 Ti5 O10 '7 556' '10 645' 90.71(8) no O10 Ti5 O17 '7 556' '7 556' 92.01(8) no O10 Ti5 O17 '7 556' '10 645' 177.28(8) no O10 Ti5 O17 '7 556' . 89.15(7) no O10 Ti5 O17 '10 645' '7 556' 89.15(8) no O10 Ti5 O17 '10 645' '10 645' 92.01(8) no O10 Ti5 O17 '10 645' . 177.28(9) no O17 Ti5 O17 . '7 556' 88.14(7) no O17 Ti5 O17 . '10 645' 88.14(7) no O17 Ti5 O17 '7 556' '10 645' 88.14(7) no O23 Ti6 O23 . '5 654' 90.37(7) no O23 Ti6 O23 . '9 645' 90.37(7) no O23 Ti6 O23 . '13 755' 180 no O23 Ti6 O23 . '17 656' 89.63(7) no O23 Ti6 O23 . '21 665' 89.63(7) no O23 Ti6 O23 '5 654' '9 645' 90.37(7) no O23 Ti6 O23 '5 654' '13 755' 89.63(7) no O23 Ti6 O23 '5 654' '17 656' 180 no O23 Ti6 O23 '5 654' '21 665' 89.63(7) no O23 Ti6 O23 '9 645' '13 755' 89.63(7) no O23 Ti6 O23 '9 645' '17 656' 89.63(7) no O23 Ti6 O23 '9 645' '21 665' 180 no O23 Ti6 O23 '13 755' '17 656' 90.37(7) no O23 Ti6 O23 '13 755' '21 665' 90.37(7) no O23 Ti6 O23 '17 656' '21 665' 90.37(7) no O1 P1 O7 . . 104.68(10) no O1 P1 O8 . '21 665' 108.25(10) no O1 P1 O9 . . 108.78(10) no O7 P1 O8 . '21 665' 112.02(10) no O7 P1 O9 . . 110.75(10) no O8 P1 O9 '21 665' . 112.02(10) no O1 P2 O10 . . 104.16(10) no O1 P2 O12 . '5 655' 109.11(10) no O1 P2 O11 . '10 645' 108.04(10) no O10 P2 O12 . '5 655' 112.56(10) no O10 P2 O11 . '10 645' 112.40(10) no O12 P2 O11 '5 655' '10 645' 110.26(11) no O2 P3 O13 . . 105.85(10) no O2 P3 O14 . . 109.41(10) no O2 P3 O15 . 14 104.57(10) no O13 P3 O14 . . 112.25(10) no O13 P3 O15 . 14 113.01(10) no O14 P3 O15 . 14 111.26(10) no O2 P4 O16 . . 104.83(10) no O2 P4 O17 . '17 656' 109.64(10) no O2 P4 O18 . 12 107.21(10) no O16 P4 O17 . '17 656' 111.40(10) no O16 P4 O18 . 12 110.87(10) no O17 P4 O18 '17 656' 12 112.51(10) no O3 P5 O19 . 12 104.76(9) no O3 P5 O20 . '13 655' 105.89(10) no O3 P5 O21 . '21 665' 110.24(9) no O19 P5 O20 12 '13 655' 110.81(10) no O19 P5 O21 12 '21 665' 111.04(10) no O20 P5 O21 '13 655' '21 665' 113.61(10) no O3 P6 O23 . . 106.87(9) no O3 P6 O22 . . 105.60(9) no O3 P6 O24 . '21 655' 107.59(10) no O23 P6 O22 . . 113.25(9) no O23 P6 O24 . '21 655' 112.14(10) no O22 P6 O24 . '21 655' 110.93(10) no O4 P7 O25 . . 105.12(10) no O4 P7 O27 . '14 455' 106.65(10) no O4 P7 O26 . '24 545' 109.13(10) no O25 P7 O27 . '14 455' 112.03(10) no O25 P7 O26 . '24 545' 110.78(10) no O27 P7 O26 '14 455' '24 545' 112.72(10) no O4 P8 O28 . . 108.67(9) no O4 P8 O30 . '6 554' 105.84(10) no O4 P8 O29 . '24 545' 105.63(9) no O28 P8 O30 . '6 554' 113.37(10) no O28 P8 O29 . '24 545' 111.50(9) no O30 P8 O29 '6 554' '24 545' 111.33(10) no O5 P9 O31 '14 455' . 107.30(12) no O5 P9 O31 '14 455' 5 107.30(12) no O5 P9 O31 '14 455' 9 107.30(11) no O31 P9 O31 5 . 111.55(11) no O31 P9 O31 5 9 111.55(11) no O31 P9 O31 9 . 111.55(11) no O5 P10 O32 . 5 107.33(12) no O5 P10 O32 . 9 107.33(12) no O5 P10 O32 . '14 455' 107.33(12) no O32 P10 O32 5 9 111.53(11) no O32 P10 O32 5 '14 455' 111.53(11) no O32 P10 O32 9 '14 455' 111.53(11) no O6 P11 O33 . '4 655' 106.89(7) no O6 P11 O33 . '6 554' 106.89(7) no O6 P11 O33 . 12 106.89(7) no O33 P11 O33 . '6 554' 111.93(10) no O33 P11 O33 . 12 111.93(10) no O33 P11 O33 '6 554' 12 111.93(10) no P1 O1 P2 . . 144.51(13) yes P3 O2 P4 . . 143.04(12) yes P5 O3 P6 . . 141.21(12) yes P7 O4 P8 . . 143.41(12) yes P9 O5 P10 14 . 180.0(2) yes P11 O6 P11 . '13 655' 180 yes Ti1 O7 P1 . . 153.63(12) no Ti2 O8 P1 . '17 656' 160.44(12) no P1 O9 Ti2 . . 163.15(12) no Ti5 O10 P2 . . 155.30(12) no Ti1 O11 P2 . '7 556' 165.23(13) no Ti3 O12 P2 . '9 545' 169.56(13) no Ti1 O13 P3 . . 153.23(12) no Ti4 O14 P3 . . 141.73(11) no P3 O15 Ti3 '14 455' . 149.73(11) no P4 O16 Ti2 . . 148.01(11) no P4 O17 Ti5 '21 665' . 155.94(12) no Ti4 O18 P4 . '6 554' 151.12(12) no Ti4 O19 P5 . '6 554' 144.35(10) no Ti2 O20 P5 . '17 656' 143.55(11) no Ti3 O21 P5 . '13 655' 154.83(11) no Ti2 O22 P6 . . 139.78(10) no Ti6 O23 P6 . . 146.34(11) no Ti3 O24 P6 . '17 556' 153.08(12) no Ti3 O25 P7 . . 156.46(12) no Ti1 O26 P7 . 18 156.41(12) no Ti2 O27 P7 . 14 148.43(11) no Ti4 O28 P8 . . 141.15(10) no Ti4 O29 P8 . 18 139.57(10) no Ti1 O30 P8 . 12 153.01(12) no Ti3 O31 P9 . . 152.29(13) no Ti1 O32 P10 . . 161.00(14) no Ti4 O33 P11 . . 139.09(11) no 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 Ti1 O7 . . 1.9028(17) no Ti1 O11 . . 1.9138(18) no Ti1 O13 . . 1.9333(17) no Ti1 O26 . . 1.9114(18) no Ti1 O30 . . 1.9224(17) no Ti1 O32 . . 1.919(2) no Ti2 O8 . . 1.9135(17) no Ti2 O20 . . 1.9042(17) no Ti2 O22 . . 1.9453(16) no Ti2 O27 . . 1.9070(17) no Ti2 O9 . . 1.9145(17) no Ti2 O16 . . 1.9122(17) no Ti3 O12 . . 1.9137(18) no Ti3 O21 . . 1.9385(17) no Ti3 O24 . . 1.8887(18) no Ti3 O25 . . 1.9197(17) no Ti3 O31 . . 1.9031(19) no Ti3 O15 . . 1.9141(16) no Ti4 O14 . . 1.9398(17) no Ti4 O18 . . 1.9057(18) no Ti4 O19 . . 1.8884(16) no Ti4 O28 . . 1.9434(16) no Ti4 O29 . . 1.9293(16) no Ti4 O33 . . 1.8972(17) no Ti5 O10 . . 1.9243(17) no Ti5 O10 . '7 556' 1.9243(17) no Ti5 O10 . '10 645' 1.9243(17) no Ti5 O17 . . 1.9199(17) no Ti5 O17 '4 655' '7 556' 1.9199(17) no Ti5 O17 '4 655' '10 645' 1.9199(17) no Ti6 O23 . . 1.9065(16) no Ti6 O23 . '5 654' 1.9065(16) no Ti6 O23 . '9 645' 1.9065(16) no Ti6 O23 . '13 755' 1.9065(16) no Ti6 O23 . '17 656' 1.9065(16) no Ti6 O23 . '21 665' 1.9065(16) no P1 O1 . . 1.5770(19) yes P1 O7 . . 1.5041(17) no P1 O8 . '21 665' 1.4952(18) no P1 O9 . . 1.4940(18) no P2 O1 . . 1.578(2) yes P2 O10 . . 1.5051(17) no P2 O12 . '5 655' 1.4938(18) no P2 O11 . '10 645' 1.4982(18) no P3 O2 . . 1.5805(18) yes P3 O13 . . 1.5003(17) no P3 O14 . . 1.5037(17) no P3 O15 . 14 1.5040(17) no P4 O2 . . 1.5770(19) yes P4 O16 . . 1.5068(17) no P4 O17 . '17 656' 1.5008(18) no P4 O18 . 12 1.4968(18) no P5 O3 . . 1.5726(17) yes P5 O19 . 12 1.5047(16) no P5 O20 . '21 665' 1.5042(17) no P5 O21 . '13 655' 1.4893(17) no P6 O3 . . 1.5707(18) yes P6 O23 . . 1.5008(17) no P6 O22 . . 1.5059(16) no P6 O24 . '21 655' 1.5000(18) no P7 O4 . . 1.5662(19) yes P7 O25 . . 1.5004(17) no P7 O27 . '14 455' 1.5067(17) no P7 O26 . '24 545' 1.5013(18) no P8 O4 . . 1.5815(18) yes P8 O28 . . 1.5056(17) no P8 O30 . '6 554' 1.5064(17) no P8 O29 . '24 545' 1.5069(17) no P9 O5 . '14 455' 1.541(2) yes P9 O31 . . 1.4970(19) no P9 O31 . 5 1.4970(19) no P9 O31 . 9 1.4970(19) no P10 O5 . . 1.536(2) yes P10 O32 . . 1.494(2) no P10 O32 15 '7 556' 1.494(2) no P10 O32 15 '10 645' 1.494(2) no P11 O6 . . 1.5332(5) yes P11 O33 . . 1.4972(17) no P11 O33 . '6 554' 1.4972(17) no P11 O33 . 12 1.4972(17) no