#------------------------------------------------------------------------------
#$Date: 2023-11-10 20:21:08 +0100 (Fri 10 de Nov de 2023) $
#$Revision: 287519 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001305.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_1001305
loop_
_publ_author_name
'Hervieu, M'
'Desgardin, G'
'Raveau, B'
_publ_section_title
;
Titanoniobates et titanotantalates avec une structure a tunnels: les
oxydes A Ti₃ M O₉ et (A₂ Ti₆ O₁₃)ₙ A Ti₃ M O₉
;
_journal_coden_ASTM              ANCPAC
_journal_name_full               'Annales de Chimie (Paris) (Vol=Year)'
_journal_page_first              339
_journal_page_last               346
_journal_volume                  1979
_journal_year                    1979
_chemical_formula_structural     'RB TI3 NB O9'
_chemical_formula_sum            'Nb O9 Rb Ti3'
_chemical_name_systematic        'RUBIDIUM TRITITANIUM NIOBIUM OXIDE'
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.407
_cell_length_b                   3.797
_cell_length_c                   14.918
_cell_volume                     362.9
_exptl_crystal_density_meas      4.29
_refine_ls_R_factor_all          0.092
_cod_original_sg_symbol_H-M      'P n m m Z'
_cod_database_code               1001305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
x,1/2-y,z
x,1/2-y,1/2-z
-x,-y,-z
-x,-y,1/2+z
-x,1/2+y,-z
-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
Rb1 Rb1+ 2 b 0.2129 0.75 0.25 1. 0 d
Ti1 Ti4+ 4 f 0.3115 0.25 0.0442 0.8 0 d
Nb1 Nb5+ 4 f 0.3115 0.25 0.0442 0.2 0 d
Ti2 Ti4+ 4 f 0.7543 0.25 0.1273 0.7 0 d
Nb2 Nb5+ 4 f 0.7543 0.25 0.1273 0.3 0 d
O1 O2- 4 f 0.6608 0.25 0.5218 1. 0 d
O2 O2- 4 f 0.2231 0.25 0.5996 1. 0 d
O3 O2- 4 f 0.4308 0.25 0.15 1. 0 d
O4 O2- 4 f 0.0295 0.25 0.0836 1. 0 d
O5 O2- 2 a 0.834 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Ti4+ 4.000
Nb5+ 5.000
O2- -2.000
_cod_duplicate_entry 1001201
