#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/60/1006088.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_1006088
_chemical_name_systematic          'Copper diniobate'
_chemical_formula_structural       'Cu (Nb2 O6)'
_chemical_formula_sum              'Cu Nb2 O6'
_publ_section_title
;
Structural relations in mixed oxides Cux Zn1-x Nb2 O6
;
loop_
_publ_author_name
  'Norwig, J'
  'Weitzel, H'
  'Paulus, H'
  'Lautenschlaeger, G'
  'Rodriguez-Carvajal, J'
  'Fuess, H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    115
_journal_year                      1995
_journal_page_first                476
_journal_page_last                 483
_cell_length_a                     14.097(6)
_cell_length_b                     5.613(2)
_cell_length_c                     5.123(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       405.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  Nb5+   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
  Cu1   Cu2+   4 c 0. 0.3297(1) 0.25 1.  0 d
  Nb1   Nb5+   8 d 0.1598 0.1825 0.7805 1.  0 d
  O1    O2-    8 d 0.0922(2) 0.1024(4) 0.1006(4) 1.  0 d
  O2    O2-    8 d 0.4161(2) 0.0955(4) 0.1459(5) 1.  0 d
  O3    O2-    8 d 0.7589(2) 0.1282(4) 0.0474(4) 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
  Cu1   0.0072(2) 0. 0.0021(2) 0.0062(2) 0. 0.0085(3)
  Nb1   0.0059(1) .0000(1) -0.0003(1) 0.0061(1) 0.0001(1) 0.0045(1)
  O1    0.0083(9) 0.0012(7) 0.0004(7) 0.0074(8) 0.0007(8) 0.0056(10)
  O2    0.0099(9) 0.0024(7) -0.0004(8) 0.0088(9) .0000(9) 0.0101(11)
  O3    0.0078(8) 0.0023(7) 0.0007(7) 0.0083(8) 0.0008(8) 0.0062(9)
_refine_ls_R_factor_all            0.03
_cod_database_code 1006088
_journal_paper_doi 10.1006/jssc.1995.1162