#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001108.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_1001108
_chemical_name_systematic          'Trirubidium pentatitanium niobium oxide'
_chemical_formula_structural       'Rb3 Ti5 Nb O14'
_chemical_formula_sum              'Nb O14 Rb3 Ti5'
_publ_section_title
;
Layer Structuer: The Oxides A~3~ Ti~5~ M O~14~
;
loop_
_publ_author_name
  'Hervieu, M'
  'Rebbah, A'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    35
_journal_year                      1980
_journal_page_first                200
_journal_page_last                 206
_cell_length_a                     19.073(7)
_cell_length_b                     3.814(1)
_cell_length_c                     9.223(4)
_cell_angle_alpha                  90
_cell_angle_beta                   100.93(4)
_cell_angle_gamma                  90
_cell_volume                       658.8
_cell_formula_units_Z              2
_exptl_crystal_density_meas        4.07
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Ti4+   4.000
  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
  Rb1   Rb1+   4 i -0.012(1) 0. 0.049(2) 0.5  0 d
  Rb2   Rb1+   4 i 0.0730(4) 0. 0.627 1.  0 d
  Ti1   Ti4+   4 i 0.6317(4) 0. 0.333(1) 0.55  0 d
  Nb1   Nb5+   4 i 0.6317(4) 0. 0.333(1) 0.45  0 d
  Ti2   Ti4+   4 i 0.6856(7) 0. 0.014(2) 0.95  0 d
  Nb2   Nb5+   4 i 0.6856(7) 0. 0.014(2) 0.05  0 d
  Ti3   Ti4+   4 i 0.7328(8) 0. 0.708(2) 1.  0 d
  O1    O2-    4 i 0.5354(2) 0. 0.361(5) 1.  0 d
  O2    O2-    4 i 0.610(1) 0. 0.106(3) 1.  0 d
  O3    O2-    4 i 0.660(1) 0. 0.815(4) 1.  0 d
  O4    O2-    4 i 0.683(2) 0. 0.538(4) 1.  0 d
  O5    O2-    4 i 0.741(1) 0. 0.268(3) 1.  0 d
  O6    O2-    4 i 0.788(2) 0. 0.946(4) 1.  0 d
  O7    O2-    4 i 0.850(2) 0. 0.657(4) 1.  0 d
_refine_ls_R_factor_all            0.06
_cod_database_code 1001108
_journal_paper_doi 10.1016/0022-4596(80)90494-6