The material described by LiAlSi2O6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Al(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the second Si site, Si(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Al(1), and one Si(2) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to one Li(1) and two equivalent Si(2) atoms. In the third O site, O(1) is bonded to one Li(1), two equivalent Al(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiAl2Si trigonal pyramids. In the fourth O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Al(1), and one Si(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Si(1) atoms. In the sixth O site, O(4) is bonded to one Li(1), two equivalent Al(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiAl2Si trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.537
_cell_length_b   5.192
_cell_length_c   9.184
_cell_angle_alpha   77.369
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.204
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.015  0.972  0.255  1.0
  Li  Li1  1  0.515  0.528  0.745  1.0
  Li  Li2  1  0.985  0.028  0.745  1.0
  Li  Li3  1  0.485  0.472  0.255  1.0
  Al  Al4  1  0.652  0.973  0.250  1.0
  Al  Al5  1  0.152  0.527  0.750  1.0
  Al  Al6  1  0.348  0.027  0.750  1.0
  Al  Al7  1  0.848  0.473  0.250  1.0
  Si  Si8  1  0.343  0.229  0.046  1.0
  Si  Si9  1  0.843  0.271  0.954  1.0
  Si  Si10  1  0.657  0.771  0.954  1.0
  Si  Si11  1  0.157  0.729  0.046  1.0
  Si  Si12  1  0.841  0.681  0.550  1.0
  Si  Si13  1  0.341  0.819  0.450  1.0
  Si  Si14  1  0.159  0.319  0.450  1.0
  Si  Si15  1  0.659  0.181  0.550  1.0
  O  O16  1  0.330  0.302  0.861  1.0
  O  O17  1  0.830  0.198  0.139  1.0
  O  O18  1  0.670  0.698  0.139  1.0
  O  O19  1  0.170  0.802  0.861  1.0
  O  O20  1  0.513  0.170  0.119  1.0
  O  O21  1  0.013  0.330  0.881  1.0
  O  O22  1  0.487  0.830  0.881  1.0
  O  O23  1  0.987  0.670  0.119  1.0
  O  O24  1  0.283  0.488  0.107  1.0
  O  O25  1  0.783  0.012  0.893  1.0
  O  O26  1  0.717  0.512  0.893  1.0
  O  O27  1  0.217  0.988  0.107  1.0
  O  O28  1  0.829  0.747  0.364  1.0
  O  O29  1  0.329  0.753  0.636  1.0
  O  O30  1  0.171  0.253  0.636  1.0
  O  O31  1  0.671  0.247  0.364  1.0
  O  O32  1  0.006  0.728  0.624  1.0
  O  O33  1  0.506  0.772  0.376  1.0
  O  O34  1  0.994  0.272  0.376  1.0
  O  O35  1  0.494  0.228  0.624  1.0
  O  O36  1  0.711  0.870  0.608  1.0
  O  O37  1  0.211  0.630  0.392  1.0
  O  O38  1  0.289  0.130  0.392  1.0
  O  O39  1  0.789  0.370  0.608  1.0
[/CIF]
.
The material described by LiAlSi2O6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Al(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form AlO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent Al(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-60°. In the second Si site, Si(2) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with three equivalent Al(1)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Al(1), and one Si(2) atom. In the second O site, O(6) is bonded in a 2-coordinate geometry to one Li(1) and two equivalent Si(2) atoms. In the third O site, O(1) is bonded to one Li(1), two equivalent Al(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiAl2Si trigonal pyramids. In the fourth O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Al(1), and one Si(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Si(1) atoms. In the sixth O site, O(4) is bonded to one Li(1), two equivalent Al(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiAl2Si trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAl(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.537
_cell_length_b   5.192
_cell_length_c   9.184
_cell_angle_alpha   77.369
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   397.204
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.015  0.972  0.255  1.0
  Li  Li1  1  0.515  0.528  0.745  1.0
  Li  Li2  1  0.985  0.028  0.745  1.0
  Li  Li3  1  0.485  0.472  0.255  1.0
  Al  Al4  1  0.652  0.973  0.250  1.0
  Al  Al5  1  0.152  0.527  0.750  1.0
  Al  Al6  1  0.348  0.027  0.750  1.0
  Al  Al7  1  0.848  0.473  0.250  1.0
  Si  Si8  1  0.343  0.229  0.046  1.0
  Si  Si9  1  0.843  0.271  0.954  1.0
  Si  Si10  1  0.657  0.771  0.954  1.0
  Si  Si11  1  0.157  0.729  0.046  1.0
  Si  Si12  1  0.841  0.681  0.550  1.0
  Si  Si13  1  0.341  0.819  0.450  1.0
  Si  Si14  1  0.159  0.319  0.450  1.0
  Si  Si15  1  0.659  0.181  0.550  1.0
  O  O16  1  0.330  0.302  0.861  1.0
  O  O17  1  0.830  0.198  0.139  1.0
  O  O18  1  0.670  0.698  0.139  1.0
  O  O19  1  0.170  0.802  0.861  1.0
  O  O20  1  0.513  0.170  0.119  1.0
  O  O21  1  0.013  0.330  0.881  1.0
  O  O22  1  0.487  0.830  0.881  1.0
  O  O23  1  0.987  0.670  0.119  1.0
  O  O24  1  0.283  0.488  0.107  1.0
  O  O25  1  0.783  0.012  0.893  1.0
  O  O26  1  0.717  0.512  0.893  1.0
  O  O27  1  0.217  0.988  0.107  1.0
  O  O28  1  0.829  0.747  0.364  1.0
  O  O29  1  0.329  0.753  0.636  1.0
  O  O30  1  0.171  0.253  0.636  1.0
  O  O31  1  0.671  0.247  0.364  1.0
  O  O32  1  0.006  0.728  0.624  1.0
  O  O33  1  0.506  0.772  0.376  1.0
  O  O34  1  0.994  0.272  0.376  1.0
  O  O35  1  0.494  0.228  0.624  1.0
  O  O36  1  0.711  0.870  0.608  1.0
  O  O37  1  0.211  0.630  0.392  1.0
  O  O38  1  0.289  0.130  0.392  1.0
  O  O39  1  0.789  0.370  0.608  1.0
[/CIF]
.