
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_72098-ICSD
_database_code_ICSD 72098
_audit_creation_date 1993-08-22
_audit_update_record 2011-02-01
_chemical_name_common 'Trilithium phyllo-alumogermanate'
_chemical_formula_structural 'Li3 (Al Ge O5)'
_chemical_formula_sum 'Al1 Ge1 Li3 O5'
_chemical_name_structure_type Li3AlGeO5
_exptl_crystal_density_diffrn 3.19
_diffrn_ambient_temperature 298.
_citation_title

;
Crystal structure of Li3 A B O5 (A= Al, Ga; B= Si, Ge): a novel wurtzite
superstructure
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 1992 98 33 39 JSSCBI
loop_
_citation_author_citation_id
_citation_author_name
primary 'Skakle, J.M.S.'
primary 'Fletcher, J.G.'
primary 'Howie, R.A.'
primary 'Lee, C.-K.'
primary 'West, A.R.'
_cell_length_a 4.881(1)
_cell_length_b 5.404(3)
_cell_length_c 15.841(7)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 417.84
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 21 n b'
_space_group_IT_number 33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y+1/2, -z+1/2'
2 'x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y, -z'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ge4+ 4
Al3+ 3
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
Ge1 Ge4+ 4 a 0 0.1610(1) 0.0975(1) . 1.
Al1 Al3+ 4 a 0.505(2) 0.3255(3) 0.2016(1) . 1.
O1 O2- 4 a 0.596(2) 0.6395(9) 0.2119(4) . 1.
O2 O2- 4 a 0.647(2) 0.190(1) 0.1097(3) . 1.
O3 O2- 4 a 0.111(2) 0.3166(9) 0.0084(4) . 1.
O4 O2- 4 a 0.103(2) 0.855(1) 0.1028(3) . 1.
O5 O2- 4 a 0.142(2) 0.3133(9) 0.1902(4) . 1.
Li1 Li1+ 4 a 0.99(1) 0.165(2) 0.3020(8) 0.017(3) 1.
Li2 Li1+ 4 a 0.486(8) 0.343(2) 0.9955(8) 0.015(3) 1.
Li3 Li1+ 4 a 0.51(2) 0.819(3) 0.0982(7) 0.019(3) 1.
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
Ge1 Ge4+ 0.009(1) 0.009(1) 0.004(1) 0.001(1) 0.000(1) 0.000(1)
Al1 Al3+ 0.008(1) 0.004(1) 0.002(1) -0.001(2) 0.002(2) 0.000(1)
O1 O2- 0.016(3) 0.011(2) 0.009(2) -0.003(2) 0.002(3) -0.004(2)
O2 O2- 0.004(3) 0.016(2) 0.010(3) 0.002(2) 0.002(2) -0.001(2)
O3 O2- 0.011(3) 0.013(2) 0.006(2) -0.001(2) 0.004(2) 0.002(2)
O4 O2- 0.014(3) 0.010(2) 0.007(3) 0.002(2) -0.001(2) 0.003(2)
O5 O2- 0.009(3) 0.013(2) 0.010(2) 0.001(2) -0.003(2) -0.002(2)
#End of TTdata_72098-ICSD