The material structure described by LiGaPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(4), and one F(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ga site, Ga(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra and corners with two equivalent Ga(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ga(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ga(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ga(1), and one P(1) atom. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ga(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiGaPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.288
_cell_length_c   7.255
_cell_angle_alpha   107.104
_cell_angle_beta   108.760
_cell_angle_gamma   98.389
_symmetry_Int_Tables_number   1
_cell_volume   172.964
_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  0.282  0.129  0.717  1.0
  Li  Li1  1  0.718  0.871  0.283  1.0
  Ga  Ga2  1  0.000  0.500  0.500  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.322  0.149  0.261  1.0
  P  P5  1  0.678  0.851  0.739  1.0
  O  O6  1  0.633  0.261  0.424  1.0
  O  O7  1  0.367  0.739  0.576  1.0
  O  O8  1  0.305  0.841  0.154  1.0
  O  O9  1  0.695  0.159  0.846  1.0
  O  O10  1  0.263  0.296  0.105  1.0
  O  O11  1  0.737  0.704  0.895  1.0
  O  O12  1  0.113  0.168  0.378  1.0
  O  O13  1  0.887  0.832  0.622  1.0
  F  F14  1  0.131  0.439  0.767  1.0
  F  F15  1  0.869  0.561  0.233  1.0
[/CIF]
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The material structure described by LiGaPO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(4), and one F(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent F(1) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the second Ga site, Ga(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra and corners with two equivalent Ga(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ga(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ga(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ga(1), and one P(1) atom. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ga(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiGaPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.167
_cell_length_b   5.288
_cell_length_c   7.255
_cell_angle_alpha   107.104
_cell_angle_beta   108.760
_cell_angle_gamma   98.389
_symmetry_Int_Tables_number   1
_cell_volume   172.964
_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  0.282  0.129  0.717  1.0
  Li  Li1  1  0.718  0.871  0.283  1.0
  Ga  Ga2  1  0.000  0.500  0.500  1.0
  Ga  Ga3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.322  0.149  0.261  1.0
  P  P5  1  0.678  0.851  0.739  1.0
  O  O6  1  0.633  0.261  0.424  1.0
  O  O7  1  0.367  0.739  0.576  1.0
  O  O8  1  0.305  0.841  0.154  1.0
  O  O9  1  0.695  0.159  0.846  1.0
  O  O10  1  0.263  0.296  0.105  1.0
  O  O11  1  0.737  0.704  0.895  1.0
  O  O12  1  0.113  0.168  0.378  1.0
  O  O13  1  0.887  0.832  0.622  1.0
  F  F14  1  0.131  0.439  0.767  1.0
  F  F15  1  0.869  0.561  0.233  1.0
[/CIF]
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