The material structure described by LiSrAl2B2O7 crystallizes in the trigonal R3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. Sr(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2) and three equivalent O(3) atoms to form distorted corner-sharing AlO4 trigonal pyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Sr(1), one Al(1), and one B(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Al(1) and one Al(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Sr(1), one Al(2), and one B(1) atom. is represented by the CIF card [CIF]
data_SrLiAl2B2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.634
_cell_length_b   8.639
_cell_length_c   8.636
_cell_angle_alpha   33.645
_cell_angle_beta   33.665
_cell_angle_gamma   33.653
_symmetry_Int_Tables_number   1
_cell_volume   176.237
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.006  0.008  0.006  1.0
  Li  Li1  1  0.664  0.666  0.664  1.0
  Al  Al2  1  0.426  0.426  0.426  1.0
  Al  Al3  1  0.563  0.564  0.564  1.0
  B  B4  1  0.266  0.266  0.266  1.0
  B  B5  1  0.750  0.751  0.750  1.0
  O  O6  1  0.032  0.650  0.498  1.0
  O  O7  1  0.499  0.033  0.650  1.0
  O  O8  1  0.650  0.499  0.032  1.0
  O  O9  1  0.495  0.496  0.496  1.0
  O  O10  1  0.358  0.956  0.491  1.0
  O  O11  1  0.490  0.359  0.956  1.0
  O  O12  1  0.956  0.491  0.358  1.0
[/CIF]
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The material structure described by LiSrAl2B2O7 crystallizes in the trigonal R3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. Sr(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2) and three equivalent O(3) atoms to form distorted corner-sharing AlO4 trigonal pyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Sr(1), one Al(1), and one B(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Al(1) and one Al(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Sr(1), one Al(2), and one B(1) atom. is represented by the CIF card [CIF]
data_SrLiAl2B2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.634
_cell_length_b   8.639
_cell_length_c   8.636
_cell_angle_alpha   33.645
_cell_angle_beta   33.665
_cell_angle_gamma   33.653
_symmetry_Int_Tables_number   1
_cell_volume   176.237
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.006  0.008  0.006  1.0
  Li  Li1  1  0.664  0.666  0.664  1.0
  Al  Al2  1  0.426  0.426  0.426  1.0
  Al  Al3  1  0.563  0.564  0.564  1.0
  B  B4  1  0.266  0.266  0.266  1.0
  B  B5  1  0.750  0.751  0.750  1.0
  O  O6  1  0.032  0.650  0.498  1.0
  O  O7  1  0.499  0.033  0.650  1.0
  O  O8  1  0.650  0.499  0.032  1.0
  O  O9  1  0.495  0.496  0.496  1.0
  O  O10  1  0.358  0.956  0.491  1.0
  O  O11  1  0.490  0.359  0.956  1.0
  O  O12  1  0.956  0.491  0.358  1.0
[/CIF]
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