
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_280992-ICSD
_database_code_ICSD 280992
_audit_creation_date 2003-04-01
_audit_update_record 2008-02-01
_chemical_name_common 'Lithium tantalum oxide germanate - LT'
_chemical_formula_structural 'Li Ta O (Ge O4)'
_chemical_formula_sum 'Ge1 Li1 O5 Ta1'
_chemical_name_structure_type LiTaOSiO4
_exptl_crystal_density_diffrn 5.65
_diffrn_ambient_temperature 173.
_citation_title 'Structure and phase transitions of Li Ta O Ge O4'
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' 2002 58 607 612
ASBSDK
loop_
_citation_author_citation_id
_citation_author_name
primary 'Malcherek, T.'
_cell_length_a 7.584(4)
_cell_length_b 8.0849(14)
_cell_length_c 7.508(2)
_cell_angle_alpha 90.
_cell_angle_beta 119.69(3)
_cell_angle_gamma 90.
_cell_volume 399.92
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Ta5+ 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_U_iso_or_equiv
_atom_site_occupancy
Li1 Li1+ 4 e 0.7492(14) 0.0605(10) 0.7880(16) 0.0151(15) 1.
Ta1 Ta5+ 4 e 0.74938(2) 0.757943(16) 0.50822(2) 0.00332(6) 1.
Ge1 Ge4+ 4 e 0.25022(6) 0.61127(5) 0.25627(6) 0.00363(8) 1.
O1 O2- 4 e 0.2492(4) 0.1815(3) 0.2479(4) 0.0066(5) 1.
O2 O2- 4 e 0.5515(5) 0.2543(3) 0.1517(5) 0.0066(5) 1.
O3 O2- 4 e 0.7476(5) -0.0124(3) 0.0532(5) 0.0071(5) 1.
O4 O2- 4 e 0.9495(5) 0.2469(3) 0.8501(5) 0.0062(5) 1.
O5 O2- 4 e 0.7491(5) -0.0128(3) 0.4327(5) 0.0070(5) 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
Li1 Li1+ 0.020(4) 0.005(3) 0.024(4) 0.004(3) 0.014(3) 0.006(3)
Ta1 Ta5+ 0.00271(7) 0.00405(8) 0.00334(8) -0.00026(4) 0.00160(5) 0.00009(4)
Ge1 Ge4+ 0.00319(14) 0.00327(14) 0.00455(16) -0.00010(11) 0.00202(12)
-0.00007(11)
O1 O2- 0.0081(12) 0.0046(11) 0.0072(12) 0.0010(8) 0.0039(10) 0.0015(8)
O2 O2- 0.0038(11) 0.0067(12) 0.0079(11) 0.0022(7) 0.0018(9) 0.0004(8)
O3 O2- 0.0103(12) 0.0048(10) 0.0068(11) -0.0004(9) 0.0047(10) -0.0020(9)
O4 O2- 0.0047(11) 0.0054(12) 0.0089(11) 0.0008(7) 0.0037(9) 0.0009(8)
O5 O2- 0.0091(12) 0.0054(10) 0.0082(12) 0.0003(9) 0.0056(10) 0.0020(9)
#End of TTdata_280992-ICSD