data_2002809
_chemical_name_systematic          'Dibarium oxovanadium bis(phosphate(V))'
_chemical_formula_structural       'Ba2 (V O) (P O4)2'
_chemical_formula_sum              'Ba2 O9 P2 V'
_publ_section_title
;
Strukturelle Unterschiede zwischen Sr2 (V O) (As O4)2 und Ba2 (V O) (P
O4)2
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Wadewitz, C'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                1290
_journal_page_last                 1294
_cell_length_a                     9.4707(14)
_cell_length_b                     5.4433(10)
_cell_length_c                     16.97197(400)
_cell_angle_alpha                  90
_cell_angle_beta                   101.648(13)
_cell_angle_gamma                  90
_cell_volume                       856.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 1 2 1'
_symmetry_Int_Tables_number        5
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V3+    3.000
  P5+    5.000
  O2-   -2.000
  O0     0.000
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
  Ba1   Ba2+   4 c 0.585940(4) 0.451630(5) 0.164240(3) 1.  0 d
  Ba2   Ba2+   4 c 0.085310(4) 0.490100(5) 0.163510(3) 1.  0 d
  V1    V3+    2 a 0. 0.02887(3) 0. 1.  0 d
  V2    V3+    2 b 0.5 0.90539(3) 0. 1.  0 d
  P1    P5+    4 c 0.19425(2) 0.94180(3) 0.87032(1) 1.  0 d
  P2    P5+    4 c 0.69308(2) 0.00388(3) 0.868940(11) 1.  0 d
  O1    O2-    4 c 0.86114(5) 0.00303(8) 0.89583(3) 1.  0 d
  O2    O2-    4 c 0.36064(5) 0.98321(9) 0.89889(3) 1.  0 d
  O3    O2-    4 c 0.16945(6) 0.72094(8) 0.80923(4) 1.  0 d
  O4    O2-    4 c 0.63276(5) 0.06255(10) 0.94718(3) 1.  0 d
  O5    O2-    4 c 0.65511(5) 0.20350(9) 0.80943(3) 1.  0 d
  O6    O2-    4 c 0.12415(5) 0.86395(8) 0.94072(3) 1.  0 d
  O7    O2-    4 c 0.63212(6) 0.76342(9) 0.82652(3) 1.  0 d
  O8    O2-    4 c 0.14407(5) 0.18520(9) 0.83554(4) 1.  0 d
  O9    O2-    2 a 0. 0.3246(2) 0. 1.  0 d
  O10   O0     2 b 0.5 0.60628(13) 0. 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
  Ba1   0.01355(1) -0.00077(1) -0.00038(1) 0.01664(1) 0.00043(1) 0.01345(2)
  Ba2   0.00819(1) -0.00111(1) 0.00325(1) 0.00939(1) -0.00354(1) 0.01435(1)
  V1    0.01099(6) 0. -0.00284(6) 0.01478(6) 0. 0.01117(7)
  V2    0.00662(5) 0. 0.00376(5) 0.00973(4) 0. 0.00764(6)
  P1    0.00520(5) -0.00073(4) 0.00030(5) 0.00959(5) 0.00076(4) 0.00730(6)
  P2    0.00850(5) -0.00215(5) 0.00157(5) 0.01118(5) 0.00049(5) 0.01342(7)
  O1    0.00923(14) 0.00170(13) -0.00047(14) 0.00810(13) 0.00275(13) 0.0059(2)
  O2    0.00920(15) -0.0006(2) -0.0013(2) 0.0138(2) -0.0030(2) 0.0153(2)
  O3    0.0193(2) 0.0027(2) 0.0040(2) 0.00730(15) -0.0027(2) 0.0204(3)
  O4    0.0079(2) 0.0006(2) 0.0075(2) 0.0243(2) -0.0040(2) 0.0162(2)
  O5    0.0069(2) 0.00388(14) -0.0014(2) 0.0169(2) 0.0008(2) 0.0088(2)
  O6    0.0106(2) 0.00155(15) -0.0015(2) 0.0147(2) -0.0007(2) 0.0107(2)
  O7    0.0198(2) -0.0047(2) 0.0012(2) 0.0131(2) -0.0002(2) 0.0172(2)
  O8    0.0092(2) -0.0001(2) -0.0023(2) 0.0129(2) 0.0028(2) 0.0225(3)
  O9    0.0428(5) 0. -0.0143(4) 0.0195(3) 0. 0.0210(4)
  O10   0.0260(3) 0. 0.0188(3) 0.0158(3) 0. 0.0170(3)
_refine_ls_R_factor_all            0.0681