#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011792.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_2011792 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 225 _journal_page_last 227 _publ_section_title 'TiP~2~O~7~ superstructure' loop_ _publ_author_name 'Norberg, Stefan T.' 'Svennson, G\"oran' 'Albertsson, J\"orgen' _chemical_formula_moiety 'Ti P2 O7' _chemical_formula_sum 'O7 P2 Ti1' _chemical_formula_weight 221.82 _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'P a -3' _symmetry_space_group_name_Hall '-P 2ac 2ab 3' 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 _cell_length_a 23.5340(5) _cell_length_b 23.5340(5) _cell_length_c 23.5340(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 13034.3(5) _cell_formula_units_Z 108 _cell_measurement_temperature 293.0(10) _exptl_crystal_density_diffrn 3.052 _diffrn_ambient_temperature 293.0(10) 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_ _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