#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000480.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_1000480
_chemical_name_systematic
;
Ammonium vanadium(IV) vanadium phosphorus(V) oxide (2/1/1.04/0.96/8)
;
_chemical_formula_structural       '(N H4)2 V O (V1.04 P0.96 O7)'
_chemical_formula_sum            'H8 N2 O8 P0.96 V2.04'
_[local]_cod_chemical_formula_sum_orig 'H8 N2 O8 P.96 V2.04'
_publ_section_title
;
Synthesis and structure determination of the disordered V(V)-P compound
(N H4)2 V(IV) O (V(V)2-x Px O7)
;
loop_
_publ_author_name
  'Ninclaus, C'
  'Retoux, R'
  'Riou, D'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    122
_journal_year                      1996
_journal_page_first                139
_journal_page_last                 142
_cell_length_a                     8.629(2)
_cell_length_b                     8.629(2)
_cell_length_c                     5.648(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       420.5
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.35(2)
_symmetry_space_group_name_H-M     'P 4'
_symmetry_Int_Tables_number        75
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'y,-x,z'
  '-y,x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V5+    5.000
  P5+    5.000
  V4+    4.000
  O2-   -2.000
  N3-   -3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  V1    V5+    4 d 0.3694(1) 0.1308(1) 0.0077(6) 0.52(1)  0 d
  P1    P5+    4 d 0.3694(1) 0.1308(1) 0.0077(6) 0.48(1)  0 d
  V2    V4+    1 b 0.5 0.5 0. 1.  0 d
  V3    V4+    1 a 0. 0. 0.0086(6) 1.  0 d
  O1    O2-    1 a 0. 0. 0.2928(16) 1.  0 d
  O2    O2-    1 b 0.5 0.5 0.2802(14) 1.  0 d
  O3    O2-    4 d 0.3698(5) 0.1302(5) 0.2857(8) 1.  0 d
  O4    O2-    2 c 0.5 0. -0.0922(12) 1.  0 d
  O5    O2-    4 d 0.4166(5) 0.2987(4) -0.0991(9) 1.  0 d
  O6    O2-    4 d 0.2018(4) 0.0830(5) -0.0985(9) 1.  0 d
  N1    N3-    4 d 0.1700(6) 0.3308(6) 0.5292(11) 1.  4 d
  H1    H1+    4 d 0.2388(58) 0.2704(69) 0.4528(112) 1.  0 d
  H2    H1+    4 d 0.0858(50) 0.3445(92) 0.4376(102) 1.  0 d
  H3    H1+    4 d 0.2135(75) 0.4234(42) 0.5606(146) 1.  0 d
  H4    H1+    4 d 0.1420(85) 0.2849(84) 0.6658(79) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  V1    0.010(1) -0.002(1) .000(1) 0.010(1) 0.005(1) 0.017(1)
  P1    0.010(1) -0.002(1) .000(1) 0.010(1) 0.005(1) 0.017(1)
  V2    0.013(1) 0. 0. 0.013(1) 0. 0.017(1)
  V3    0.013(1) 0. 0. 0.013(1) 0. 0.019(1)
  O1    0.033(3) 0. 0. 0.033(3) 0. 0.023(4)
  O2    0.031(2) 0. 0. 0.031(2) 0. 0.021(4)
  O3    0.024(2) 0.004(1) 0.002(1) 0.024(2) 0.001(1) 0.020(2)
  O4    0.032(3) -0.012(3) 0. 0.082(6) 0. 0.018(2)
  O5    0.031(2) -0.004(1) -0.011(2) 0.012(1) .000(1) 0.035(2)
  O6    0.014(1) -0.007(1) .000(1) 0.027(2) 0.004(2) 0.031(2)
  N1    0.034(2) 0.018(2) .000(2) 0.038(2) .000(2) 0.018(2)
_refine_ls_R_factor_all            0.049
_cod_database_code 1000480