#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004960.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_2004960 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1338 _journal_page_last 1341 _publ_section_title ; Ba~3~[V~10~O~28~].19H~2~O ; _chemical_formula_moiety 'Ba3 [V10 O28 ], 19H2 O' _chemical_formula_sum 'H6 Ba3 O31 V10' _chemical_formula_structural '(Ba)3 (V10 O28) 3(H2 O)' _chemical_formula_weight 1711.68 _symmetry_cell_setting 'triclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 9.491(3) _cell_length_b 12.201(6) _cell_length_c 18.786(12) _cell_angle_alpha 81.27(3) _cell_angle_beta 81.02(2) _cell_angle_gamma 71.12(2) _cell_volume 2021.2(18) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 2.81 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv V11 1 .06785(10) .66500(9) .40039(5) .0170(2) V12 1 -.07633(11) .34605(9) .43587(6) .0175(2) V13 1 .15492(11) .43592(9) .32801(6) .0190(2) V14 1 -0.17306(11) .58879(10) .34493(6) .0196(2) V15 1 .17555(10) .41820(8) .49118(5) .0150(2) O101 1 -.0024(4) .5065(4) .4283(2) .0162(7) O102 1 -0.1906(4) .4252(4) .5208(2) .0167(7) O103 1 .0739(4) .3052(4) .5082(2) .0169(7) O104 1 -.0113(5) .5179(4) .2822(2) .0231(9) O105 1 .1950(4) .5782(4) .3342(2) .0190(8) O106 1 -.0946(5) .7084(4) .3496(3) .0220(8) O107 1 .0823(5) .3129(4) .3624(2) .0196(8) O108 1 -0.2064(5) .4441(4) .3770(2) .0198(8) O109 1 .2802(4) .3786(4) .4130(2) .0200(8) O110 1 -0.2887(4) .6337(4) .4419(2) .0192(8) O111 1 .2772(5) .3843(5) .2619(3) .0271(10) O112 1 -0.3024(5) .6517(5) .2930(3) .0278(10) O113 1 .1258(5) .7778(4) .3858(3) .0238(9) O114 1 -0.1274(6) .2313(4) .4490(3) .0278(10) V21 1 .68216(10) -0.16351(8) -.08468(5) .0156(2) V22 1 .55147(10) -.06635(9) .14050(5) .0161(2) V23 1 .85008(11) -0.16637(10) .04610(6) .0213(2) V24 1 .61082(11) -0.28834(9) .06619(6) .0195(2) V25 1 .63230(10) .06440(9) -.01159(5) .0158(2) O201 1 .5988(4) -0.1008(4) .0247(2) .0177(8) O202 1 .3461(4) -.0080(4) .1031(2) .0178(8) O203 1 .5424(4) .0880(4) .0861(2) .0174(8) O204 1 .8029(5) -0.3033(4) .0733(2) .0214(8) O205 1 .8612(5) -0.1881(4) -.0526(2) .0221(8) O206 1 .6462(5) -0.2937(4) -.0356(2) .0216(8) O207 1 .7535(5) -0.1073(4) .1328(2) .0216(8) O208 1 .5382(5) -0.2142(4) .1503(2) .0201(8) O209 1 .8111(5) .0038(4) .0067(3) .0225(9) O210 1 .3903(5) -0.2062(4) .0424(2) .0210(8) O211 1 1.0241(5) -0.2023(5) .0570(3) .0316(11) O212 1 .5920(5) -0.4154(4) .0930(3) .0274(10) O213 1 .7225(6) -0.1971(5) -0.1671(3) .0297(10) O214 1 .4945(6) -.0288(5) .2212(3) .0283(10) Ba1 1 .39943(4) .44510(3) .11925(2) .02452(10) Ba2 1 .39430(4) .70960(3) .28091(2) .02006(10) Ba3 1 .24677(5) .10221(4) .31434(2) .03116(12) Ow1 1 .4655(6) .5183(5) .7641(3) .0302(10) Ow2 1 .8034(6) .0694(5) .7663(3) .0295(10) Ow3 1 .6601(6) .3946(5) .0081(3) .0328(11) Ow4 1 .3889(6) .7673(6) .8392(3) .0397(13) Ow5 1 .7415(6) .3171(5) .8352(3) .0345(11) Ow6 1 .5843(7) .1279(5) .6317(3) .0378(12) Ow7 1 .5833(6) .3318(6) .3671(4) .0394(13) Ow8 1 .5411(6) .4189(6) .5872(3) .0392(14) Ow9 1 .3071(8) .1072(6) .4560(4) .049(2) Ow10 1 .0878(7) .5308(7) .1319(4) .053(2) Ow11 1 .9223(8) .4145(7) .0492(5) .062(2) Ow12 1 .4753(9) .8488(6) .6948(4) .051(2) Ow13 1 .9142(9) .1021(8) .1305(5) .063(2) Ow14 1 .8432(8) .4014(7) .2039(4) .058(2) Ow15 1 .5996(9) .1329(7) .4818(4) .057(2) Ow16 1 .6712(10) .9209(8) .3734(6) .076(3) Ow17 1 .9649(11) .8454(13) .2282(5) .119(6) Ow18 1 .0460(10) .8326(9) .7327(6) .078(3) Ow19 1 .0539(13) .0079(7) .4133(6) .097(4)