The structure described by LiCaTa2O6F crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Ca(1) is bonded to two equivalent O(3), four equivalent O(1), and two equivalent F(1) atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent Ca(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)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 two equivalent Ca(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-43°. 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 four equivalent Ca(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms. F(1) is bonded to two equivalent Li(1) and two equivalent Ca(1) atoms to form corner-sharing FLi2Ca2 tetrahedra. is represented by the CIF card [CIF]
data_LiCaTa2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.395
_cell_length_b   7.395
_cell_length_c   7.395
_cell_angle_alpha   120.371
_cell_angle_beta   119.435
_cell_angle_gamma   90.170
_symmetry_Int_Tables_number   1
_cell_volume   286.301
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Ta  Ta4  1  0.000  0.000  0.000  1.0
  Ta  Ta5  1  0.500  0.500  0.500  1.0
  Ta  Ta6  1  0.500  0.000  0.000  1.0
  Ta  Ta7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.818  0.074  0.139  1.0
  O  O9  1  0.815  0.065  0.750  1.0
  O  O10  1  0.818  0.679  0.744  1.0
  O  O11  1  0.435  0.074  0.756  1.0
  O  O12  1  0.565  0.321  0.639  1.0
  O  O13  1  0.574  0.324  0.250  1.0
  O  O14  1  0.435  0.679  0.361  1.0
  O  O15  1  0.426  0.676  0.750  1.0
  O  O16  1  0.565  0.926  0.244  1.0
  O  O17  1  0.182  0.321  0.256  1.0
  O  O18  1  0.182  0.926  0.861  1.0
  O  O19  1  0.185  0.935  0.250  1.0
  F  F20  1  0.120  0.370  0.750  1.0
  F  F21  1  0.880  0.630  0.250  1.0
[/CIF]
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The structure described by LiCaTa2O6F crystallizes in the orthorhombic Imma space group. Li(1) is bonded in a linear geometry to two equivalent F(1) atoms. Ca(1) is bonded to two equivalent O(3), four equivalent O(1), and two equivalent F(1) atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent Ca(1)O6F2 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)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 two equivalent Ca(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-43°. 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 four equivalent Ca(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms. F(1) is bonded to two equivalent Li(1) and two equivalent Ca(1) atoms to form corner-sharing FLi2Ca2 tetrahedra. is represented by the CIF card [CIF]
data_LiCaTa2O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.395
_cell_length_b   7.395
_cell_length_c   7.395
_cell_angle_alpha   120.371
_cell_angle_beta   119.435
_cell_angle_gamma   90.170
_symmetry_Int_Tables_number   1
_cell_volume   286.301
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.500  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Ta  Ta4  1  0.000  0.000  0.000  1.0
  Ta  Ta5  1  0.500  0.500  0.500  1.0
  Ta  Ta6  1  0.500  0.000  0.000  1.0
  Ta  Ta7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.818  0.074  0.139  1.0
  O  O9  1  0.815  0.065  0.750  1.0
  O  O10  1  0.818  0.679  0.744  1.0
  O  O11  1  0.435  0.074  0.756  1.0
  O  O12  1  0.565  0.321  0.639  1.0
  O  O13  1  0.574  0.324  0.250  1.0
  O  O14  1  0.435  0.679  0.361  1.0
  O  O15  1  0.426  0.676  0.750  1.0
  O  O16  1  0.565  0.926  0.244  1.0
  O  O17  1  0.182  0.321  0.256  1.0
  O  O18  1  0.182  0.926  0.861  1.0
  O  O19  1  0.185  0.935  0.250  1.0
  F  F20  1  0.120  0.370  0.750  1.0
  F  F21  1  0.880  0.630  0.250  1.0
[/CIF]
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