#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002840.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_2002840
_chemical_name_systematic
;
Barium oxovanadium tetracopper tetrakis(phosphate(V))
;
_chemical_formula_structural       'Ba (V O) Cu4 (P O4)4'
_chemical_formula_sum              'Ba Cu4 O17 P4 V'
_publ_section_title
;
Cu4 O12-Baugruppen aus planaren Cu O4-Polygonen im BariumVanadyl-
Oxocuprat(II)-phosphat Ba (V O) Cu4 (P O4)4
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Meyer, S'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    623
_journal_year                      1997
_journal_page_first                1693
_journal_page_last                 1698
_cell_length_a                     9.5598(12)
_cell_length_b                     9.5598(12)
_cell_length_c                     7.160(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       654.4
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4 21 2'
_symmetry_Int_Tables_number        90
_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
  Ba2+   2.000
  Cu2+   2.000
  V4+    4.000
  P5+    5.000
  O2-   -2.000
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+   2 a 0. 0. 0. 1.  0 d
  Cu1   Cu2+   8 g 0.26388(7) 0.98478(7) 0.40702(10) 1.  0 d
  V1    V4+    2 c 0.5 0. 0.9770(2) 1.  0 d
  P1    P5+    8 g 0.27926(14) 0.18857(14) 0.7391(2) 1.  0 d
  O1    O2-    8 g 0.3475(4) 0.1336(4) 0.5535(5) 1.  0 d
  O2    O2-    8 g 0.1214(4) 0.1620(5) 0.7293(8) 1.  0 d
  O3    O2-    8 g 0.3334(4) 0.1036(4) 0.9057(6) 1.  0 d
  O4    O2-    2 c 0.5 0. 0.2035(11) 1.  0 d
  O5    O2-    8 g 0.3162(5) 0.3440(4) 0.7532(8) 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   0.0136(2) -0.0020(3) 0. 0.0136(2) 0. 0.0092(2)
  Cu1   0.0147(3) 0.0002(3) -0.0031(3) 0.0086(3) -0.0001(3) 0.0112(3)
  V1    0.0080(4) 0. 0. 0.0080(4) 0. 0.0039(7)
  P1    0.0095(6) 0.0001(5) .0000(5) 0.0075(6) 0.0012(5) 0.0096(5)
  O1    0.012(2) -0.0020(13) 0.004(2) 0.008(2) 0.0025(14) 0.0093(13)
  O2    0.011(2) -0.0008(14) -0.002(2) 0.015(2) 0.005(2) 0.020(3)
  O3    0.013(2) 0.0030(13) -0.002(2) 0.012(2) 0.003(2) 0.009(2)
  O4    0.014(2) 0. 0. 0.014(2) 0. 0.014(3)
  O5    0.022(2) 0.0016(15) -0.006(2) 0.008(2) .000(2) 0.013(2)
_refine_ls_R_factor_all            0.077