data_1001731
_chemical_name_systematic
;
Diammonium oxovanadium(IV) vanadophosphate(V)
;
_chemical_formula_structural       '(N H4)2 (V O) (V P O7)'
_chemical_formula_sum              'H8 N2 O8 P V2'
_publ_section_title
;
(N H4)2 (V O) (V P) O7, a layered structure comprising tetrahedral VP
O7 groups
;
loop_
_publ_author_name
  'Boudin, S'
  'Grandin, A'
  'Labbe, P'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    52
_journal_year                      1996
_journal_page_first                2668
_journal_page_last                 2670
_cell_length_a                     8.6233(6)
_cell_length_b                     8.6233(6)
_cell_length_c                     5.6384(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       419.3
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4 b m'
_symmetry_Int_Tables_number        100
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  V5+    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
  P1    P5+    4 c 0.36969(4) 0.13031(4) 0.06353 0.51(1)  0 d
  V1    V5+    4 c 0.36969(4) 0.13031(4) 0.06353 0.49(1)  0 d
  V2    V4+    2 a 0. 0. 0.0593(4) 1.  0 d
  O1    O2-    2 a 0.5 0.5 0.3436(9) 1.  0 d
  O2    O2-    4 c 0.3699(3) 0.1301(3) 0.3440(6) 1.  0 d
  O3    O2-    8 d 0.7019(2) 0.4169(3) -0.0402(5) 1.  0 d
  O4    O2-    2 b 0.5 0. -0.035(1) 1.  0 d
  N1    N3-    4 c 0.1701(3) 0.3299(3) 0.585(1) 1.  4 d
  H1    H1+    8 d -1. -1. -1. 2.  0 dum
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
  P1    0.011(1) -0.004(1) .0000(9) 0.011(1) .0000(9) 0.0068(9)
  V1    0.0076(5) -0.0004(6) -0.0059(6) 0.0076(5) 0.0059(6) 0.025(1)
  V2    0.0108(1) 0. 0. 0.0108(1) 0. 0.0183(2)
  O1    0.030(1) 0. 0. 0.030(1) 0. 0.023(2)
  O2    0.0229(7) 0.0038(9) 0.0003(7) 0.0229(7) -0.0003(7) 0.020(1)
  O3    0.0134(6) 0.0065(6) -0.0008(7) 0.031(1) -0.0097(9) 0.034(1)
  O4    0.059(3) -0.016(3) 0. 0.059(3) 0. 0.017(2)
  N1    0.049(1) 0.026(2) .000(1) 0.049(1) .000(1) 0.029(2)
_refine_ls_R_factor_all            0.046