
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_39648-ICSD
_database_code_ICSD 39648
_audit_creation_date 1993-08-22
_audit_update_record 2013-08-01
_chemical_name_common 'Lithium tantalum silicate oxide'
_chemical_formula_structural 'Li Ta (Si O4) O'
_chemical_formula_sum 'Li1 O5 Si1 Ta1'
_chemical_name_structure_type LiTaOSiO4
_exptl_crystal_density_diffrn 5.16
_citation_title 'Crystal structures of sphens NaSbGeO5, NaTaGeO5 and LiTaSiO5.'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Kristallografiya 1992 37 1424 1428 KRISAJ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Genkina, E.A.'
primary "Mill', B.V. (Mill, B.V.)"
_cell_length_a 7.396(1)
_cell_length_b 7.930(1)
_cell_length_c 7.444(1)
_cell_angle_alpha 90.
_cell_angle_beta 119.18(2)
_cell_angle_gamma 90.
_cell_volume 381.19
_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
Si4+ 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 e 0.748(2) 0.066(1) 0.802(2) 2.2(2) 1.
Ta1 Ta5+ 4 e 0.7482 0.7599 0.5094 0.32(1) 1.
Si1 Si4+ 4 e 0.2505(1) 0.6079(2) 0.2568(1) 0.30(2) 1.
O1 O2- 4 e 0.2493(4) 0.1714(4) 0.2483(4) 0.52(6) 1.
O2 O2- 4 e 0.5576(8) 0.2396(4) 0.1431(8) 0.67(7) 1.
O3 O2- 4 e 0.7608(5) -0.0116(4) 0.0722(6) 0.46(5) 1.
O4 O2- 4 e 0.9449(8) 0.2657(5) 0.8574(8) 0.84(7) 1.
O5 O2- 4 e 0.7312(6) -0.0133(4) 0.4111(5) 0.50(6) 1.
#End of TTdata_39648-ICSD