
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_2929-ICSD
_database_code_ICSD 2929
_audit_creation_date 1980-01-01
_audit_update_record 2023-02-01
_chemical_name_common 'Lithium alumosilicate'
_chemical_formula_structural 'Li (Al Si O4)'
_chemical_formula_sum 'Al1 Li1 O4 Si1'
_chemical_name_structure_type LiAlSiO4
_chemical_name_mineral "'Eucryptite beta'"
_exptl_crystal_density_diffrn 2.36
_citation_title

;
Average and superstructure of beta-eucryptite (Li Al Si O4). Part II.
Superstructure
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Kristallographie' 1972 135 175 198 ZEKRDZ
loop_
_citation_author_citation_id
_citation_author_name
primary 'Tscherry, V.'
primary 'Schulz, H.'
primary 'Laves, F.'
_cell_length_a 10.4818(3)
_cell_length_b 10.4818(3)
_cell_length_c 11.1750(7)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 1063.29
_cell_formula_units_Z 12
_space_group_name_H-M_alt 'P 64 2 2'
_space_group_IT_number 181
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, x-y, -z+2/3'
2 '-x+y, y, -z'
3 '-y, -x, -z+1/3'
4 '-x, -x+y, -z+2/3'
5 'x-y, -y, -z'
6 'y, x, -z+1/3'
7 'x-y, x, z+2/3'
8 'y, -x+y, z+1/3'
9 '-x, -y, z'
10 '-x+y, -x, z+2/3'
11 '-y, x-y, z+1/3'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4
Al3+ 3
Si4+ 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_B_iso_or_equiv
_atom_site_occupancy
Si1 Si4+ 6 g 0.2492(4) 0 0 . 1.
Al1 Al3+ 6 h 0.2511(4) 0 0.5 . 1.
Si2 Si4+ 6 i 0.2485(2) 0.4970(4) 0 . 1.
Al2 Al3+ 6 j 0.2512(2) 0.5024(4) 0.5 . 1.
O1 O2- 12 k 0.0866(4) 0.1987(5) 0.2424(3) . 1.
O2 O2- 12 k 0.6037(5) 0.7013(4) 0.2622(4) . 1.
O3 O2- 12 k 0.1051(5) 0.7076(5) 0.2626(4) . 1.
O4 O2- 12 k 0.5918(4) 0.2026(5) 0.2499(4) . 1.
Li1 Li1+ 3 b 0 0 0.5 . 1.
Li2 Li1+ 3 c 0.5 0 0 . 1.
Li3 Li1+ 6 f 0.5 0 0.324(3) . 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_beta_11
_atom_site_aniso_beta_22
_atom_site_aniso_beta_33
_atom_site_aniso_beta_12
_atom_site_aniso_beta_13
_atom_site_aniso_beta_23
Si1 Si4+ 0.0015(1) 0.0010(1) 0.0006(1) 0.0005(1) 0 0
Al1 Al3+ 0.0014(1) 0.0007(2) 0.0006(1) 0.0004(1) 0 0
Si2 Si4+ 0.0024(1) 0.0016(2) 0.0011(1) 0.0008(2) 0.0002(2) 0
Al2 Al3+ 0.0024(1) 0.0017(2) 0.0011(1) 0.0009(2) 0.0000(3) 0
O1 O2- 0.0015(4) 0.0022(3) 0.0017(3) 0.0007(2) -0.0009(2) 0.0003(3)
O2 O2- 0.0020(3) 0.0018(4) 0.0019(5) 0.0010(3) 0.0009(2) -0.0007(3)
O3 O2- 0.0029(4) 0.0037(4) 0.0024(4) 0.0019(3) 0.0005(3) 0.0002(3)
O4 O2- 0.0021(4) 0.0027(3) 0.0019(3) 0.0010(3) 0.0015(3) -0.0004(3)
Li1 Li1+ 0.010(2) 0.008(3) 0.008(2) 0.004(2) 0 0
Li2 Li1+ 0.012(2) 0.009(4) 0.010(3) 0.0045(40) 0 0
Li3 Li1+ 0.005(2) 0.008(2) 0.004(2) 0.005(1) 0 0
#End of TTdata_2929-ICSD