#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012180.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_2012180 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1006 _journal_page_last 1009 _publ_section_title ; Synchrotron X-ray study of triclinic LiCa~2~Nb~3~O~10~ with perovskite-type slabs ; loop_ _publ_author_name 'Ishizawa, Nobuo' 'Yamashita, Reiko' 'Oishi, Shuji' 'Hester, James R.' 'Kishimoto, Shunji' _chemical_formula_sum 'Ca2 Li Nb3 O10' _chemical_formula_structural 'Li Ca2 Nb3 O10' _chemical_formula_weight 525.83 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.4809(3) _cell_length_b 5.4804(3) _cell_length_c 26.5533(16) _cell_angle_alpha 89.999(4) _cell_angle_beta 90.245(4) _cell_angle_gamma 89.999(5) _cell_volume 797.59(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 4.379 _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 Nb1 0 0 0 .01101(14) Uani d S 1 . . Nb Nb2 0 .5 .5 .01100(14) Uani d S 1 . . Nb Nb3 .99467(6) .99965(6) .154237(13) .01070(13) Uani d . 1 . . Nb Nb4 .99469(6) .50045(6) .654254(13) .01071(13) Uani d . 1 . . Nb Nb5 .5 .5 0 .01103(14) Uani d S 1 . . Nb Nb6 .5 0 .5 .01107(14) Uani d S 1 . . Nb Nb7 .50344(6) .50842(6) .154250(13) .01073(13) Uani d . 1 . . Nb Nb8 .50337(6) .99167(6) .654242(13) .01078(13) Uani d . 1 . . Nb Ca1 .00721(19) .49439(18) .08093(4) .0262(3) Uani d . 1 . . Ca Ca2 .00730(19) .00563(18) .58089(4) .0261(3) Uani d . 1 . . Ca Ca3 .49521(19) .00654(18) .07870(4) .0266(3) Uani d . 1 . . Ca Ca4 .49512(19) .49343(18) .57871(4) .0264(3) Uani d . 1 . . Ca Li1 .747(2) .760(2) .2606(5) .019(3) Uiso d P .64(3) . . Li Li2 .247(2) .259(2) .2403(5) .027(4) Uiso d P .70(4) . . Li Li3 .252(4) .752(4) .2487(9) .019(6) Uiso d P .35(3) . . Li Li4 .755(4) .252(4) .2485(9) .014(6) Uiso d P .31(3) . . Li O1 .2455(7) .7526(6) .14114(19) .0341(9) Uani d . 1 . . O O2 .7545(6) .2539(6) .35880(19) .0331(9) Uani d . 1 . . O O3 .7453(5) .7570(5) .13183(11) .0129(5) Uani d . 1 . . O O4 .2547(5) .2568(5) .36811(11) .0135(5) Uani d . 1 . . O O5 .7485(7) .2570(6) .14111(19) .0332(9) Uani d . 1 . . O O6 .7494(6) .2433(6) .64121(19) .0329(9) Uani d . 1 . . O O7 .2490(6) .2536(5) .15727(12) .0187(6) Uani d . 1 . . O O8 .7512(6) .7544(5) .34269(12) .0181(6) Uani d . 1 . . O O9 .7998(5) .7000(5) .01381(12) .0162(6) Uani d . 1 . . O O10 .1993(5) .1999(5) .48638(11) .0154(5) Uani d . 1 . . O O11 .6950(6) .1952(6) .0001(2) .0401(11) Uani d . 1 . . O O12 .6961(6) .3045(6) .5001(2) .0399(11) Uani d . 1 . . O O13 .5335(7) .5408(7) .22112(12) .0274(8) Uani d . 1 . . O O14 .4669(7) .0399(7) .27870(12) .0279(8) Uani d . 1 . . O O15 .9636(7) .9703(7) .22111(12) .0269(8) Uani d . 1 . . O O16 .9649(7) .5295(7) .72114(12) .0265(8) Uani d . 1 . . O O17 .4467(8) .4599(8) .07152(13) .0361(10) Uani d . 1 . . O O18 .5525(8) .9605(8) .42844(13) .0364(10) Uani d . 1 . . O O19 .0428(8) .0541(8) .07147(13) .0373(10) Uani d . 1 . . O O20 .0415(8) .4460(8) .57145(13) .0371(10) Uani d . 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 Nb1 .0109(3) .0117(3) .0105(3) .00033(17) .00056(18) .00010(18) Nb2 .0110(3) .0114(3) .0106(3) -.00187(17) .00051(18) .00087(18) Nb3 .0093(2) .00845(19) .0144(2) -.00092(13) .00060(14) .00083(14) Nb4 .0092(2) .00857(19) .0144(2) -.00065(13) .00061(14) .00017(14) Nb5 .0123(3) .0102(2) .0106(3) .00033(17) .00090(18) .00070(18) Nb6 .0124(3) .0101(2) .0108(3) -.00175(17) .00097(18) .00029(18) Nb7 .0097(2) .00812(19) .0143(2) -.00105(13) .00014(14) .00047(13) Nb8 .0096(2) .00816(19) .0146(2) -.00060(13) .00016(14) .00065(13) Ca1 .0250(5) .0237(5) .0299(6) -.0038(4) -.0043(4) .0051(4) Ca2 .0248(5) .0236(5) .0299(6) .0028(4) -.0047(4) -.0046(4) Ca3 .0272(6) .0251(5) .0276(6) -.0075(4) -.0061(4) .0074(4) Ca4 .0263(6) .0254(5) .0273(6) .0065(4) -.0066(4) -.0070(4) O1 .0169(16) .0153(15) .070(3) .0044(12) -.0020(16) -.0006(16) O2 .0135(15) .0129(14) .073(3) -.0071(11) .0008(16) .0010(15) O3 .0136(12) .0111(11) .0140(13) -.0063(9) .0001(10) .0002(9) O4 .0135(12) .0125(12) .0146(13) .0039(9) -.0011(10) -.0003(9) O5 .0175(16) .0144(15) .068(3) .0040(12) .0024(16) .0019(15) O6 .0145(15) .0114(14) .073(3) -.0066(11) .0030(16) -.0017(15) O7 .0195(15) .0161(13) .0205(15) -.0127(11) -.0009(11) .0016(11) O8 .0195(14) .0162(13) .0185(15) .0071(10) .0011(11) .0001(10) O9 .0145(13) .0132(12) .0208(14) -.0074(10) -.0043(10) .0067(10) O10 .0149(13) .0133(12) .0180(14) .0032(9) -.0041(10) -.0040(10) O11 .0105(14) .0112(13) .099(4) .0019(11) .0010(17) .0007(17) O12 .0107(14) .0106(13) .099(4) -.0050(11) .0013(17) .0013(16) O13 .038(2) .0354(18) .0087(13) -.0204(15) .0007(12) .0017(12) O14 .039(2) .0357(18) .0093(13) .0190(15) .0006(13) .0006(12) O15 .038(2) .0348(18) .0082(13) -.0201(15) .0004(12) .0003(12) O16 .0353(19) .0362(18) .0080(13) .0175(14) -.0003(12) .0001(12) O17 .050(2) .051(2) .0076(14) -.0335(19) .0018(14) -.0010(13) O18 .049(2) .052(2) .0077(14) .0296(19) .0051(14) .0010(14) O19 .055(3) .048(2) .0084(14) -.034(2) .0006(15) -.0016(14) O20 .054(3) .049(2) .0082(14) .031(2) .0008(15) .0029(14) 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 Nb1 O19 . 2 1.934(3) no Nb1 O19 . . 1.934(3) yes Nb1 O11 . '2 655' 1.985(3) no Nb1 O11 . '1 455' 1.985(3) yes Nb1 O9 . '2 665' 2.011(3) no Nb1 O9 . '1 445' 2.011(3) yes Nb2 O20 . '2 566' 1.933(3) no Nb2 O20 . . 1.933(3) yes Nb2 O12 . '2 666' 1.981(3) no Nb2 O12 . '1 455' 1.981(3) yes Nb2 O10 . '2 566' 2.008(3) no Nb2 O10 . . 2.008(3) yes Nb3 O15 . . 1.792(3) yes Nb3 O1 . '1 655' 1.962(4) yes Nb3 O7 . '1 665' 1.971(3) yes Nb3 O5 . '1 565' 1.982(4) yes Nb3 O3 . . 1.996(3) yes Nb3 O19 . '1 665' 2.235(4) yes Nb4 O16 . . 1.791(3) yes Nb4 O2 . '2 766' 1.956(3) yes Nb4 O8 . '2 766' 1.974(3) yes Nb4 O6 . . 1.977(3) yes Nb4 O4 . '2 666' 1.996(3) yes Nb4 O20 . '1 655' 2.235(4) yes Nb5 O17 . '2 665' 1.935(3) no Nb5 O17 . . 1.935(3) yes Nb5 O11 . . 1.983(3) yes Nb5 O11 . '2 665' 1.983(3) no Nb5 O9 . '2 665' 2.008(3) no Nb5 O9 . . 2.008(3) yes Nb6 O18 . '1 545' 1.935(3) yes Nb6 O18 . '2 666' 1.935(3) no Nb6 O12 . '2 656' 1.985(3) no Nb6 O12 . . 1.985(3) yes Nb6 O10 . . 2.010(3) yes Nb6 O10 . '2 656' 2.010(3) no Nb7 O13 . . 1.791(3) yes Nb7 O5 . . 1.957(4) yes Nb7 O7 . . 1.975(3) yes Nb7 O1 . . 1.976(4) yes Nb7 O3 . . 1.994(3) yes Nb7 O17 . . 2.233(4) yes Nb8 O14 . '2 666' 1.796(3) yes Nb8 O6 . '1 565' 1.961(3) yes Nb8 O8 . '2 676' 1.973(3) yes Nb8 O2 . '2 666' 1.981(3) yes Nb8 O4 . '2 666' 1.993(3) yes Nb8 O18 . '2 676' 2.231(4) yes Ca1 O9 . '1 455' 2.392(3) yes Ca1 O17 . . 2.430(5) yes Ca1 O19 . . 2.434(4) yes Ca1 O3 . '1 455' 2.444(3) yes Ca1 O1 . . 2.499(4) yes Ca1 O5 . '1 455' 2.505(4) yes Ca1 O7 . . 2.754(3) yes Ca1 O9 . '2 665' 2.933(3) yes Ca1 O19 . '1 565' 3.084(4) yes Ca1 O17 . '1 455' 3.087(5) yes Ca1 O11 . '1 455' 3.193(4) yes Ca1 O11 . '2 665' 3.196(4) yes Ca2 O10 . '2 556' 2.393(3) yes Ca2 O18 . '2 666' 2.434(5) yes Ca2 O20 . . 2.434(4) yes Ca2 O4 . '2 556' 2.446(3) yes Ca2 O2 . '2 656' 2.505(4) yes Ca2 O6 . '1 455' 2.506(4) yes Ca2 O8 . '2 666' 2.753(3) yes Ca2 O10 . . 2.926(3) yes Ca2 O18 . '2 566' 3.083(5) yes Ca2 O20 . '1 545' 3.083(4) yes Ca2 O12 . '1 455' 3.188(4) yes Ca2 O12 . '2 656' 3.192(4) yes Ca3 O3 . '1 545' 2.392(3) yes Ca3 O19 . . 2.500(5) yes Ca3 O17 . . 2.506(4) yes Ca3 O5 . . 2.557(4) yes Ca3 O1 . '1 545' 2.565(4) yes Ca3 O11 . . 2.578(5) yes Ca3 O11 . '2 655' 2.582(5) yes Ca3 O7 . . 2.834(3) yes Ca3 O9 . '1 545' 2.933(3) yes Ca3 O17 . '1 545' 3.014(4) yes Ca3 O19 . '1 655' 3.020(5) yes Ca3 O9 . '2 665' 3.347(3) yes Ca4 O4 . '2 666' 2.394(3) yes Ca4 O20 . . 2.506(5) yes Ca4 O18 . '2 666' 2.508(4) yes Ca4 O6 . . 2.560(4) yes Ca4 O2 . '2 666' 2.562(4) yes Ca4 O12 . . 2.581(5) yes Ca4 O12 . '2 666' 2.586(5) yes Ca4 O8 . '2 666' 2.837(3) yes Ca4 O10 . '2 666' 2.940(3) yes Ca4 O18 . '2 676' 3.010(4) yes Ca4 O20 . '1 655' 3.013(5) yes Ca4 O10 . . 3.346(3) yes Li1 O15 . . 1.962(12) yes Li1 O13 . . 1.975(12) yes Li1 O8 . . 2.180(14) yes Li1 O14 . '1 565' 2.224(12) yes Li1 O16 . '2 766' 2.289(12) yes Li2 O16 . '2 666' 1.937(12) yes Li2 O14 . . 1.981(12) yes Li2 O7 . . 2.205(14) yes Li2 O13 . . 2.262(12) yes Li2 O15 . '1 445' 2.274(12) yes Li3 O13 . . 2.07(2) yes Li3 O16 . '2 666' 2.11(2) yes Li3 O15 . '1 455' 2.11(2) yes Li3 O14 . '1 565' 2.12(2) yes Li4 O15 . '1 545' 2.06(2) yes Li4 O16 . '2 766' 2.10(2) yes Li4 O14 . . 2.12(2) yes Li4 O13 . . 2.12(2) yes