The material structure described by LiSrTa2O6F crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Sr(1) is bonded to two equivalent O(2), four equivalent O(1), and two equivalent F(1) atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent Sr(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with four equivalent Sr(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-44°. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with two equivalent Sr(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-41°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ta(2) atoms. F(1) is bonded to two equivalent Li(1) and two equivalent Sr(1) atoms to form corner-sharing FSr2Li2 tetrahedra. is represented by the CIF file [CIF]
data_SrLiTa2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.462
_cell_length_b   7.462
_cell_length_c   7.462
_cell_angle_alpha   120.364
_cell_angle_beta   119.426
_cell_angle_gamma   90.184
_symmetry_Int_Tables_number   1
_cell_volume   294.216
_cell_formula_units_Z   2
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  0.000  0.500  0.500  1.0
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  Ta  Ta6  1  0.000  0.500  0.000  1.0
  Ta  Ta7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.064  0.931  0.745  1.0
  O  O9  1  0.071  0.321  0.750  1.0
  O  O10  1  0.064  0.318  0.133  1.0
  O  O11  1  0.685  0.931  0.367  1.0
  O  O12  1  0.936  0.069  0.255  1.0
  O  O13  1  0.689  0.939  0.750  1.0
  O  O14  1  0.929  0.679  0.250  1.0
  O  O15  1  0.685  0.318  0.755  1.0
  O  O16  1  0.936  0.682  0.867  1.0
  O  O17  1  0.315  0.069  0.633  1.0
  O  O18  1  0.315  0.682  0.245  1.0
  O  O19  1  0.311  0.061  0.250  1.0
  F  F20  1  0.601  0.351  0.250  1.0
  F  F21  1  0.399  0.649  0.750  1.0
[/CIF]
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The material structure described by LiSrTa2O6F crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Sr(1) is bonded to two equivalent O(2), four equivalent O(1), and two equivalent F(1) atoms to form SrO6F2 hexagonal bipyramids that share edges with two equivalent Sr(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, and edges with four equivalent Sr(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-44°. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with two equivalent Sr(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-41°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Ta(2) atoms. F(1) is bonded to two equivalent Li(1) and two equivalent Sr(1) atoms to form corner-sharing FSr2Li2 tetrahedra. is represented by the CIF file [CIF]
data_SrLiTa2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.462
_cell_length_b   7.462
_cell_length_c   7.462
_cell_angle_alpha   120.364
_cell_angle_beta   119.426
_cell_angle_gamma   90.184
_symmetry_Int_Tables_number   1
_cell_volume   294.216
_cell_formula_units_Z   2
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  0.000  0.500  0.500  1.0
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  Ta  Ta6  1  0.000  0.500  0.000  1.0
  Ta  Ta7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.064  0.931  0.745  1.0
  O  O9  1  0.071  0.321  0.750  1.0
  O  O10  1  0.064  0.318  0.133  1.0
  O  O11  1  0.685  0.931  0.367  1.0
  O  O12  1  0.936  0.069  0.255  1.0
  O  O13  1  0.689  0.939  0.750  1.0
  O  O14  1  0.929  0.679  0.250  1.0
  O  O15  1  0.685  0.318  0.755  1.0
  O  O16  1  0.936  0.682  0.867  1.0
  O  O17  1  0.315  0.069  0.633  1.0
  O  O18  1  0.315  0.682  0.245  1.0
  O  O19  1  0.311  0.061  0.250  1.0
  F  F20  1  0.601  0.351  0.250  1.0
  F  F21  1  0.399  0.649  0.750  1.0
[/CIF]
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