
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_182033-ICSD
_database_code_ICSD 182033
_audit_creation_date 2012-02-01
_chemical_name_common 'Lithium niobate - 2D'
_chemical_formula_structural 'Li (Nb O3)'
_chemical_formula_sum 'Li1 Nb1 O3'
_chemical_name_structure_type CdSO3(mP40)
_exptl_crystal_density_diffrn 4.07
_citation_title

;
A new form of Li Nb O3 with a lamellar structure showing reversible lithium
intercalation
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Chemistry of Materials' 2011 23 1915 1922 CMATEX
loop_
_citation_author_citation_id
_citation_author_name
primary 'Pralong, V.'
primary 'Anji Reddy, M.'
primary 'Caignaert, V.'
primary 'Malo, S.'
primary 'Lebedev, O.I.'
primary 'Varadaraju, U.V.'
primary 'Raveau, B.'
_cell_length_a 9.433(4)
_cell_length_b 8.226(4)
_cell_length_c 6.213(4)
_cell_angle_alpha 90.
_cell_angle_beta 90.228(3)
_cell_angle_gamma 90.
_cell_volume 482.1
_cell_formula_units_Z 8
_space_group_name_H-M_alt 'P 1 21/a 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y+1/2, z'
2 '-x, -y, -z'
3 '-x+1/2, y+1/2, -z'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb5+ 5
O2- -2
Li1+ 1
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_U_iso_or_equiv
_atom_site_occupancy
Nb1 Nb5+ 4 e -0.0002(10) 0.1983(2) -0.0073(10) 0.0070(7) 1.
Nb2 Nb5+ 4 e 0.2418(3) 0.0038(10) 0.2584(4) 0.0138(9) 1.
O1 O2- 4 e 0.375(2) 0.152(2) 0.086(3) 0.0086(18) 1.
O2 O2- 4 e 0.3619(18) 0.840(3) 0.177(3) 0.0086(18) 1.
O3 O2- 4 e 0.1113(7) 0.843(2) 0.295(3) 0.0086(18) 1.
O4 O2- 4 e 0.097(2) 0.186(2) 0.245(3) 0.0086(18) 1.
O5 O2- 4 e 0.1313(15) -0.008(3) 0.9468(19) 0.0086(18) 1.
O6 O2- 4 e 0.3255(18) -0.031(3) 0.539(3) 0.0086(18) 1.
Li1 Li1+ 4 e 0.96754(7) 0.68040(6) 0.51081(14) 0.0237 1.
Li2 Li1+ 4 e 0.73023(7) 0.85565(7) 0.24030(12) 0.0237 1.
#End of TTdata_182033-ICSD