
#(C) 2025 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_22014-ICSD
_database_code_ICSD 22014
_audit_creation_date 1980-01-01
_audit_update_record 2023-02-01
_chemical_name_common 'Lithium alumosilicate - beta, HT'
_chemical_formula_structural 'Li (Al Si O4)'
_chemical_formula_sum 'Al1 Li1 O4 Si1'
_chemical_name_mineral "'Eucryptite beta'"
_exptl_crystal_density_diffrn 2.35
_diffrn_ambient_temperature 757.
_citation_title
'The crystal structure of beta eucryptite as a function of temperature'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1973 58 681 690 AMMIAY
loop_
_citation_author_citation_id
_citation_author_name
primary 'Pillars, W.W.'
primary 'Peacor, D.R.'
_cell_length_a 5.269(2)
_cell_length_b 5.269(2)
_cell_length_c 11.105(5)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 267.
_cell_formula_units_Z 3
_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
Li1+ 1
Al3+ 3
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+ 3 a 0 0 0 7.1(12) 1.
Al1 Al3+ 3 d 0.5 0 0.5 0.94(8) 1.
Si1 Si4+ 3 c 0.5 0 0 0.99(7) 1.
O1 O2- 12 k 0.2105(15) 0.4046(13) 0.7456(4) 2.4(1) 1.
#End of TTdata_22014-ICSD