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#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001504.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_1001504
loop_
_publ_author_name
'Archaimbault, F'
'Choisnet, J'
'Rulmont, A'
'Tarte, P'
_publ_section_title
;
Lithium defect and ordering phenomena in the new LiNbO₃ like mixed
tellurates: Li₂₋ₓ(Zr⁴⁺,Nb⁵⁺,Te⁶⁺)₂O₆ (x<0.5)
;
_journal_coden_ASTM              MCHPDR
_journal_name_full               'Materials Chemistry and Physics'
_journal_page_first              245
_journal_page_last               252
_journal_paper_doi               10.1016/0254-0584(92)90232-W
_journal_volume                  30
_journal_year                    1992
_chemical_formula_structural     'Li1.75 (Zr0.75 Nb0.25) Te O6'
_chemical_formula_sum            'Li1.75 Nb0.25 O6 Te Zr0.75'
_chemical_name_systematic
;
Lithium zirconium niobium tellurium(VI) oxide (1.75/.75/.25/1/6)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.167(2)
_cell_length_b                   5.167(2)
_cell_length_c                   13.795(6)
_cell_volume                     319.0
_refine_ls_R_factor_all          0.035
_cod_original_sg_symbol_H-M      'R 3 H'
_cod_original_formula_sum        'Li1.75 Nb.25 O6 Te Zr.75'
_cod_database_code               1001504
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+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
Li1 Li1+ 3 a 0. 0. 0.30(1) 0.95 0 d
Li2 Li1+ 3 a 0. 0. 0.76(2) 0.8 0 d
Zr1 Zr4+ 3 a 0. 0. 0.989(1) 0.75 0 d
Nb1 Nb5+ 3 a 0. 0. 0.989(1) 0.25 0 d
Te1 Te6+ 3 a 0. 0. 0.501(4) 1. 0 d
O1 O2- 9 b 0.049(2) 0.351(8) 0.084(9) 1. 0 d
O2 O2- 9 b 0.655(5) 0.962(4) 0.575(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1.000
Zr4+ 4.000
Nb5+ 5.000
Te6+ 6.000
O2- -2.000
