#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/25/2002598.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_2002598
loop_
_publ_author_name
'Postel, M von'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Na2 Ba Cu V2 O8: ein neuer Strukturtyp der Alkali-Erdalkalimetall
Kupfer-Oxovanadate
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              107
_journal_page_last               110
_journal_paper_doi               10.1002/zaac.19926180119
_journal_volume                  618
_journal_year                    1992
_chemical_formula_structural     'Na2 Ba Cu (V O4)2'
_chemical_formula_sum            'Ba Cu Na2 O8 V2'
_chemical_name_systematic        'Disodium barium copper bis(vanadate)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.344(27)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4329(32)
_cell_length_b                   5.6858(52)
_cell_length_c                   14.0488(32)
_cell_volume                     752.9
_refine_ls_R_factor_all          0.066
_cod_database_code               2002598
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ba2+ 2.000
Cu2+ 2.000
V5+ 5.000
O2- -2.000
