data_2002598
_chemical_name_systematic          'Disodium barium copper bis(vanadate)'
_chemical_formula_structural       'Na2 Ba Cu (V O4)2'
_chemical_formula_sum              'Ba Cu Na2 O8 V2'
_publ_section_title
;
Na2 Ba Cu V2 O8: ein neuer Strukturtyp der Alkali-Erdalkalimetall
Kupfer-Oxovanadate
;
loop_
_publ_author_name
  'Postel, M von'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    618
_journal_year                      1992
_journal_page_first                107
_journal_page_last                 110
_cell_length_a                     9.4329(32)
_cell_length_b                     5.6858(52)
_cell_length_c                     14.0488(32)
_cell_angle_alpha                  90
_cell_angle_beta                   92.344(27)
_cell_angle_gamma                  90
_cell_volume                       752.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Ba2+   2.000
  Cu2+   2.000
  V5+    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
  Na1   Na1+   8 f 0.8394(6) 0.558(1) 0.4135(4) 1.  0 d
  Ba1   Ba2+   4 e 0. 0.0987(2) 0.25 1.  0 d
  Cu1   Cu2+   4 a 0. 0. 0.5 1.  0 d
  V1    V5+    8 f 0.3246(2) 0.0686(4) 0.1294(1) 1.  0 d
  O1    O2-    8 f 0.121(1) 0.317(2) 0.4219(6) 1.  0 d
  O2    O2-    8 f 0.321(1) 0.023(2) 0.2476(6) 1.  0 d
  O3    O2-    8 f 0.1548(9) 0.127(2) 0.0854(6) 1.  0 d
  O4    O2-    8 f 0.4403(9) 0.298(2) 0.1037(6) 1.  0 d
_refine_ls_R_factor_all            0.066