#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008227.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_2008227
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  276
_journal_page_last  279
_publ_section_title
;
The vanadium oxide bronze \h-Na~x~V~2~O~5~ (x = 1.286)
;
loop_
_publ_author_name
  'Millet, Patrice'
  'Henry, Jean-Yves'
  'Galy, Jean'
_chemical_formula_sum  'Na4.5 O17.5 V7'
_chemical_formula_structural  'Na4.5 O17.5 V7'
_chemical_formula_iupac  'Na4.5 V7 O17.5'
_chemical_formula_weight  740.03
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
_cell_length_a  15.181(9)
_cell_length_b  5.0319(8)
_cell_length_c  20.760(4)
_cell_angle_alpha  90.
_cell_angle_beta  109.07(3)
_cell_angle_gamma  90.
_cell_volume  1498.80(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.280
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.045
_refine_ls_wR_factor_obs  0.112
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  V1 0.14470(6) 0.91921(18) 0.81807(4) 0.00711(19) Uani d . 1 . V
  V2 0.40299(6) 0.85641(17) 0.76864(4) 0.00720(18) Uani d . 1 . V
  V3 0.48782(6) 0.90070(19) 0.56437(4) 0.00702(19) Uani d . 1 . V
  V4 0.06343(6) 0.9129(2) 0.65012(4) 0.0073(2) Uani d . 1 . V
  V5 0.69879(6) 0.8988(2) 0.52283(4) 0.00725(19) Uani d . 1 . V
  V6 0.27552(6) 0.90049(19) 0.60617(4) 0.00723(19) Uani d . 1 . V
  V7 0.90714(6) 0.8832(2) 0.47782(4) 0.0091(2) Uani d . 1 . V
  Na1 0.0000 0.3997(7) 0.7500 0.0200(7) Uani d S 1 . Na
  Na2 0.21797(16) 0.3830(5) 0.70038(11) 0.0170(5) Uani d . 1 . Na
  Na3 0.43315(15) 0.3734(5) 0.65425(11) 0.0144(5) Uani d . 1 . Na
  Na4 0.65359(16) 0.3746(5) 0.61796(11) 0.0175(5) Uani d . 1 . Na
  Na5 0.87129(17) 0.3586(5) 0.57850(11) 0.0191(5) Uani d . 1 . Na
  O1 0.1413(3) 0.5918(8) 0.82015(19) 0.0154(8) Uani d . 1 . O
  O2 0.3359(3) 0.6214(8) 0.78080(18) 0.0146(8) Uani d . 1 . O
  O3 0.4988(3) 0.5845(9) 0.57920(18) 0.0159(9) Uani d . 1 . O
  O4 0.0620(3) 0.5919(9) 0.65514(19) 0.0167(9) Uani d . 1 . O
  O5 0.7077(3) 0.5817(8) 0.53421(19) 0.0149(8) Uani d . 1 . O
  O6 0.2862(3) 0.5847(8) 0.62073(19) 0.0136(8) Uani d . 1 . O
  O7 0.9022(3) 0.5698(9) 0.48829(19) 0.0167(9) Uani d . 1 . O
  O8 0.5000 0.6910(11) 0.7500 0.0114(11) Uani d S 1 . O
  O9 0.7640(2) 0.0423(8) 0.61492(17) 0.0093(7) Uani d . 1 . O
  O10 0.5534(2) 0.0486(8) 0.65941(16) 0.0108(8) Uani d . 1 . O
  O11 0.3470(2) 0.0485(8) 0.69900(17) 0.0097(7) Uani d . 1 . O
  O12 0.1453(3) 0.0323(8) 0.73845(17) 0.0115(8) Uani d . 1 . O
  O13 0.0429(2) 0.0421(8) 0.82765(17) 0.0119(7) Uani d . 1 . O
  O14 0.1622(2) 0.0356(8) 0.61619(17) 0.0098(7) Uani d . 1 . O
  O15 0.3728(2) 0.0330(8) 0.57380(16) 0.0095(7) Uani d . 1 . O
  O16 0.5841(2) 0.0388(8) 0.53233(17) 0.0097(7) Uani d . 1 . O
  O17 0.7986(2) 0.0301(8) 0.49087(17) 0.0085(7) Uani d . 1 . O
  O18 0.9921(2) 0.0323(8) 0.55719(16) 0.0103(8) 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
  V1 0.0079(4) 0.0097(4) 0.0039(3) -0.0011(3) 0.0022(3) 0.0001(3)
  V2 0.0088(4) 0.0092(4) 0.0038(3) -0.0002(4) 0.0023(3) 0.0000(4)
  V3 0.0068(4) 0.0104(5) 0.0045(3) 0.0013(3) 0.0027(3) 0.0021(3)
  V4 0.0077(4) 0.0107(5) 0.0043(3) 0.0009(3) 0.0030(3) 0.0012(3)
  V5 0.0076(4) 0.0103(5) 0.0045(3) 0.0007(3) 0.0028(3) 0.0001(3)
  V6 0.0067(4) 0.0105(5) 0.0049(3) -0.0003(4) 0.0026(3) 0.0003(3)
  V7 0.0069(4) 0.0162(5) 0.0044(3) 0.0005(4) 0.0023(3) 0.0022(3)
  Na1 0.0225(17) 0.0188(19) 0.0142(14) 0.000 0.0000(13) 0.000
  Na2 0.0163(10) 0.0174(13) 0.0169(10) -0.0054(10) 0.0049(8) 0.0005(10)
  Na3 0.0160(11) 0.0141(11) 0.0150(10) 0.0001(10) 0.0076(8) -0.0020(9)
  Na4 0.0210(11) 0.0176(12) 0.0165(10) 0.0016(11) 0.0095(9) -0.0011(10)
  Na5 0.0292(13) 0.0162(12) 0.0146(10) 0.0014(11) 0.0109(9) 0.0010(10)
  O1 0.0163(18) 0.012(2) 0.0137(17) -0.0046(17) -0.0007(14) -0.0004(16)
  O2 0.0165(18) 0.016(2) 0.0109(16) -0.0040(17) 0.0043(14) 0.0033(16)
  O3 0.0132(19) 0.020(2) 0.0142(18) 0.0008(17) 0.0041(15) -0.0021(17)
  O4 0.020(2) 0.017(2) 0.0138(18) -0.0012(18) 0.0078(16) -0.0004(17)
  O5 0.0166(19) 0.013(2) 0.0151(17) 0.0021(17) 0.0049(15) 0.0026(16)
  O6 0.0170(19) 0.011(2) 0.0154(17) 0.0020(16) 0.0093(15) 0.0034(16)
  O7 0.0164(19) 0.021(2) 0.0151(18) 0.0027(17) 0.0089(15) 0.0074(17)
  O8 0.012(2) 0.014(3) 0.010(2) 0.000 0.0057(19) 0.000
  O9 0.0090(17) 0.0112(18) 0.0079(15) 0.0014(14) 0.0030(13) -0.0015(14)
  O10 0.0130(18) 0.016(2) 0.0030(14) 0.0007(16) 0.0025(13) 0.0013(15)
  O11 0.0121(17) 0.0113(19) 0.0051(14) 0.0004(15) 0.0020(13) 0.0014(14)
  O12 0.0117(17) 0.017(2) 0.0059(15) -0.0025(16) 0.0036(13) 0.0006(15)
  O13 0.0100(17) 0.019(2) 0.0095(16) 0.0034(16) 0.0063(13) 0.0030(15)
  O14 0.0085(16) 0.0168(19) 0.0050(14) 0.0046(15) 0.0037(13) 0.0013(15)
  O15 0.0082(17) 0.017(2) 0.0041(14) 0.0012(15) 0.0036(13) 0.0026(15)
  O16 0.0069(16) 0.017(2) 0.0058(14) 0.0014(16) 0.0034(12) 0.0020(15)
  O17 0.0085(17) 0.0133(19) 0.0054(14) 0.0006(14) 0.0047(13) 0.0024(14)
  O18 0.0123(18) 0.017(2) 0.0030(14) -0.0004(15) 0.0044(13) 0.0017(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  V1 O1 . 1.649(4) yes
  V1 O9 2_666 1.727(4) yes
  V1 O13 1_565 1.736(4) yes
  V1 O12 1_565 1.751(4) yes
  V1 Na5 2_666 3.146(3) ?
  V1 Na1 1_565 3.262(3) ?
  V1 Na1 . 3.410(3) ?
  V1 Na5 2_656 3.601(3) ?
  V2 O2 . 1.634(4) yes
  V2 O11 1_565 1.716(4) yes
  V2 O10 2_666 1.720(4) yes
  V2 O8 . 1.840(3) yes
  V2 Na3 2_656 3.472(3) ?
  V2 Na3 . 3.531(2) ?
  V2 Na3 2_666 3.594(3) ?
  V2 Na2 . 3.601(3) ?
  V2 Na3 1_565 3.651(3) ?
  V3 O3 . 1.619(5) yes
  V3 O16 1_565 1.922(4) yes
  V3 O15 1_565 1.937(4) yes
  V3 O16 3_666 1.970(3) yes
  V3 O10 1_565 2.038(4) yes
  V3 V3 3_676 2.9876(17) ?
  V3 V5 3_676 2.9947(19) ?
  V3 Na3 1_565 3.292(3) ?
  V3 Na4 1_565 3.381(3) ?
  V3 Na3 . 3.496(3) ?
  V3 Na4 . 3.571(3) ?
  V4 O4 . 1.619(5) yes
  V4 O13 2_566 1.930(4) yes
  V4 O12 1_565 1.944(4) yes
  V4 O14 1_565 1.953(4) yes
  V4 O18 1_465 1.972(3) yes
  V4 V7 3_676 3.0137(13) ?
  V4 Na2 1_565 3.254(3) ?
  V4 Na2 . 3.479(3) ?
  V4 Na1 1_565 3.540(3) ?
  V4 Na5 1_465 3.594(3) ?
  V4 Na1 . 3.633(3) ?
  V5 O5 . 1.612(4) yes
  V5 O16 1_565 1.948(4) yes
  V5 O17 1_565 1.957(4) yes
  V5 O15 3_666 1.975(3) yes
  V5 O9 1_565 1.980(3) yes
  V5 V3 3_676 2.9948(19) ?
  V5 V6 3_676 3.0044(13) ?
  V5 Na4 1_565 3.315(3) ?
  V5 Na5 1_565 3.401(3) ?
  V5 Na4 . 3.495(3) ?
  V6 O6 . 1.616(4) yes
  V6 O14 1_565 1.923(4) yes
  V6 O15 1_565 1.931(4) yes
  V6 O17 3_666 1.991(3) yes
  V6 O11 1_565 2.020(4) yes
  V6 V7 3_676 2.9589(19) ?
  V6 V5 3_676 3.0044(13) ?
  V6 Na3 1_565 3.290(3) ?
  V6 Na2 1_565 3.406(3) ?
  V6 Na3 . 3.492(3) ?
  V6 Na2 . 3.533(3) ?
  V7 O7 . 1.597(5) yes
  V7 O18 1_565 1.885(4) yes
  V7 O17 1_565 1.904(4) yes
  V7 O14 3_666 1.934(3) yes
  V7 O18 3_766 1.943(4) yes
  V7 V7 3_776 2.912(2) ?
  V7 V6 3_676 2.9589(19) ?
  V7 V4 3_676 3.0138(13) ?
  V7 Na5 1_565 3.336(3) ?
  V7 Na5 . 3.518(3) ?
  Na1 O13 2_556 2.361(5) yes
  Na1 O13 . 2.361(5) yes
  Na1 O1 . 2.370(4) yes
  Na1 O1 2_556 2.370(4) yes
  Na1 O4 2_556 2.629(4) yes
  Na1 O4 . 2.629(4) yes
  Na1 O12 2_556 2.947(5) yes
  Na1 O12 . 2.947(5) yes
  Na1 V1 1_545 3.262(3) ?
  Na1 V1 2_546 3.262(3) ?
  Na1 V1 2_556 3.410(3) ?
  Na2 O2 . 2.340(4) yes
  Na2 O12 . 2.351(5) yes
  Na2 O14 . 2.421(4) yes
  Na2 O6 . 2.440(4) yes
  Na2 O4 . 2.477(5) yes
  Na2 O11 . 2.590(5) yes
  Na2 V4 1_545 3.254(3) ?
  Na2 V6 1_545 3.406(3) ?
  Na2 Na4 2_656 3.636(3) ?
  Na3 O15 . 2.358(4) yes
  Na3 O3 . 2.359(5) yes
  Na3 O6 . 2.362(5) yes
  Na3 O10 . 2.427(5) yes
  Na3 O11 . 2.457(4) yes
  Na3 O8 . 2.493(4) yes
  Na3 V6 1_545 3.290(3) ?
  Na3 V3 1_545 3.292(3) ?
  Na3 V2 2_656 3.472(3) ?
  Na4 O9 . 2.383(4) yes
  Na4 O5 . 2.391(5) yes
  Na4 O2 2_656 2.401(4) yes
  Na4 O16 . 2.430(4) yes
  Na4 O3 . 2.459(5) yes
  Na4 O10 . 2.569(5) yes
  Na4 V5 1_545 3.315(3) ?
  Na4 V3 1_545 3.381(3) ?
  Na4 Na2 2_656 3.636(3) ?
  Na4 Na5 . 3.656(4) ?
  Na5 O7 . 2.331(4) yes
  Na5 O17 . 2.439(4) yes
  Na5 O1 2_656 2.470(5) yes
  Na5 O13 2_656 2.524(4) yes
  Na5 O9 . 2.562(5) yes
  Na5 O18 . 2.605(5) yes
  Na5 O5 . 2.604(5) yes
  Na5 O4 1_655 3.0470(10)
  yes
  Na5 V1 2_646 3.146(3) ?
  Na5 V7 1_545 3.336(3) ?
  Na5 V5 1_545 3.401(3) ?
  Na5 Na1 1_655 3.463(3) ?
  O1 Na5 2_656 2.470(5) ?
  O2 Na4 2_656 2.401(4) ?
  O8 V2 2_656 1.839(3) ?
  O8 Na3 2_656 2.493(4) ?
  O9 V1 2_646 1.727(3) ?
  O9 V5 1_545 1.980(3) ?
  O10 V2 2_646 1.720(4) ?
  O10 V3 1_545 2.038(3) ?
  O11 V2 1_545 1.716(4) ?
  O11 V6 1_545 2.020(4) ?
  O12 V1 1_545 1.751(4) ?
  O12 V4 1_545 1.944(4) ?
  O13 V1 1_545 1.736(4) ?
  O13 V4 2_546 1.930(4) ?
  O13 Na5 2_656 2.524(4) ?
  O14 V6 1_545 1.923(4) ?
  O14 V7 3_666 1.934(3) ?
  O14 V4 1_545 1.954(4) ?
  O15 V6 1_545 1.931(4) ?
  O15 V3 1_545 1.937(4) ?
  O15 V5 3_666 1.974(3) ?
  O16 V3 1_545 1.922(4) ?
  O16 V5 1_545 1.948(4) ?
  O16 V3 3_666 1.970(3) ?
  O17 V7 1_545 1.904(4) ?
  O17 V5 1_545 1.957(4) ?
  O17 V6 3_666 1.991(3) ?
  O18 V7 1_545 1.885(4) ?
  O18 V7 3_766 1.943(4) ?
  O18 V4 1_645 1.972(3) ?