#(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_61118-ICSD
_database_code_ICSD 61118
_audit_creation_date 1986-12-03
_audit_update_record 2006-04-01
_chemical_name_systematic 'Lithium niobate(V)'
_chemical_formula_structural 'Li (Nb O3)'
_chemical_formula_sum 'Li1 Nb1 O3'
_chemical_name_structure_type LiNbO3
_exptl_crystal_density_diffrn 4.63
_cell_measurement_temperature 295.
_publ_section_title
'Defect structure dependence on composition in lithium niobate'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica, Section B: Structural Science' 1986 42 61 68
ASBSDK
loop_
_publ_author_name
'Abrahams, S.C.'
'Marsh, P.'
_cell_length_a 5.14739(8)
_cell_length_b 5.14739(8)
_cell_length_c 13.85614(9)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 317.94
_cell_formula_units_Z 6
_symmetry_space_group_name_H-M 'R 3 c H'
_symmetry_Int_Tables_number 161
_refine_ls_R_factor_all 0.0151
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x+y, y, z+1/2'
2 'x, x-y, z+1/2'
3 '-y, -x, z+1/2'
4 '-x+y, -x, z'
5 '-y, x-y, z'
6 'x, y, z'
7 '-x+y+2/3, y+1/3, z+5/6'
8 'x+2/3, x-y+1/3, z+5/6'
9 '-y+2/3, -x+1/3, z+5/6'
10 '-x+y+2/3, -x+1/3, z+1/3'
11 '-y+2/3, x-y+1/3, z+1/3'
12 'x+2/3, y+1/3, z+1/3'
13 '-x+y+1/3, y+2/3, z+1/6'
14 'x+1/3, x-y+2/3, z+1/6'
15 '-y+1/3, -x+2/3, z+1/6'
16 '-x+y+1/3, -x+2/3, z+2/3'
17 '-y+1/3, x-y+2/3, z+2/3'
18 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Nb5+ 5
O2- -2
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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Li1 Li1+ 6 a 0 0 0.27872(65) . 1. 0
Nb1 Nb5+ 6 a 0 0 0 . 1. 0
O1 O2- 18 b 0.04757(12) 0.34328(13) 0.06336(8) . 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li1 Li1+ 0.0113(17) 0.01132 0.0176(23) 0.00566 0 0
Nb1 Nb5+ 0.00361(5) 0.00361 0.00323(4) 0.00181 0 0
O1 O2- 0.00674(17) 0.00540(14) 0.00673(10) 0.00297(16) -.00102(16) -.00203(11)
#End of TTdata_61118-ICSD