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data_280993-ICSD
_database_code_ICSD 280993
_audit_creation_date 2003-04-01
_audit_update_record 2008-02-01
_chemical_name_common 'Lithium tantalum oxide germanate'
_chemical_formula_structural 'Li Ta O (Ge O4)'
_chemical_formula_sum 'Ge1 Li1 O5 Ta1'
_chemical_name_structure_type CaMg(AsO4)F
_exptl_crystal_density_diffrn 5.64
_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 7.5773(1)
_cell_length_b 8.1188(1)
_cell_length_c 7.4910(1)
_cell_angle_alpha 90.
_cell_angle_beta 119.545(1)
_cell_angle_gamma 90.
_cell_volume 400.91
_cell_formula_units_Z 4
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_IT_number 15
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, -y, z+1/2'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, y, z'
5 'x+1/2, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, 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 0.3128(17) 0.75 0.039(4) 1.
Ta1 Ta5+ 4 a 0 0 0 0.00571(8) 1.
Ge1 Ge4+ 4 e 0 0.36046(6) 0.25 0.00576(10) 1.
O1 O2- 4 e 0 0.0673(4) 0.75 0.0090(5) 1.
O2 O2- 8 f 0.1991(4) 0.4985(2) 0.8505(4) 0.0098(4) 1.
O3 O2- 8 f 0.0008(3) 0.2369(3) 0.0600(4) 0.0104(4) 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+ 0.026(6) 0.015(5) 0.064(10) 0 0.014(6) 0
Ta1 Ta5+ 0.00389(9) 0.00752(10) 0.00527(10) 0.00053(4) 0.00192(6) -0.00117(5)
Ge1 Ge4+ 0.00458(16) 0.00481(16) 0.00725(19) 0 0.00244(13) 0
O1 O2- 0.0141(14) 0.0100(13) 0.0056(13) 0 0.0068(11) 0
O2 O2- 0.0039(7) 0.0099(9) 0.0127(10) 0.0012(6) 0.0019(7) 0.0011(7)
O3 O2- 0.0151(9) 0.0072(8) 0.0099(9) -0.0005(7) 0.0069(8) -0.0020(7)
#End of TTdata_280993-ICSD