
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_39464-ICSD
_database_code_ICSD 39464
_audit_creation_date 1992-08-20
_chemical_name_common 'Lithium niobium germanate *'
_chemical_formula_structural 'Li Nb Ge O5'
_chemical_formula_sum 'Ge1 Li1 Nb1 O5'
_chemical_name_structure_type LiNbGeO5
_exptl_crystal_density_diffrn 4.3
_citation_title

;
Accurate definition of structure and lasing properties of rhombic chromium
containing LiNbGeO5 crystals
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy' 1991 27 1899
1904 IVNMAW
loop_
_citation_author_citation_id
_citation_author_name
primary 'Kaminskii, A.A.'
primary "Mill', B.V. (Mill, B.V.)"
primary 'Belokoneva, E.L.'
primary 'Butashin, A.V.'
_cell_length_a 7.738(1)
_cell_length_b 7.512(1)
_cell_length_c 6.706(1)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 389.81
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P n a m'
_space_group_IT_number 62
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x+1/2, -y+1/2, z'
2 'x, y, -z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, y+1/2, -z'
6 '-x, -y, z+1/2'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Nb5+ 5
Ge4+ 4
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
Li1 Li1+ 4 a 0 0 0 . 1.
Nb1 Nb5+ 4 c 0.16139(2) 0.72671(2) 0.25 . 1.
Ge1 Ge4+ 4 c 0.12972(3) 0.63290(3) 0.75 . 1.
O1 O2- 4 c 0.6860(2) 0.5007(2) 0.25 . 1.
O2 O2- 4 c 0.5570(2) 0.0014(2) 0.25 . 1.
O3 O2- 8 d 0.1244(2) 0.7671(2) 0.5395(2) . 1.
O4 O2- 4 c 0.3847(2) 0.6642(2) 0.25 . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Li1 Li1+ 2.3(2) 1.0(2) 1.7(2) 0.8(2) -0.5(2) 0.01(2)
Nb1 Nb5+ 0.29 0.34 0.3 0 0 0
Ge1 Ge4+ 0.40(1) 0.30(1) 0.29(1) 0 0 0
O1 O2- 0.54(4) 0.44(4) 0.82(4) 0.11(3) 0 0
O2 O2- 0.56(4) 0.53(4) 1.20(5) 0.18(3) 0 0
O3 O2- 1.06(3) 0.60(3) 0.32(2) 0.11(3) 0.04(2) 0.10(2)
O4 O2- 0.33(4) 0.75(4) 0.92(5) 0 0 0
#End of TTdata_39464-ICSD