The material structure described by Sr3GaO4F crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to six equivalent O(1) and two equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a distorted q6 geometry to eight equivalent O(1) and two equivalent F(1) atoms. Ga(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Ga(1) atom to form distorted OSr5Ga octahedra that share corners with four equivalent F(1)Sr6 octahedra, corners with ten equivalent O(1)Sr5Ga octahedra, edges with eight equivalent O(1)Sr5Ga octahedra, faces with two equivalent O(1)Sr5Ga octahedra, and faces with two equivalent F(1)Sr6 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. F(1) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form FSr6 octahedra that share corners with six equivalent F(1)Sr6 octahedra, corners with sixteen equivalent O(1)Sr5Ga octahedra, and faces with eight equivalent O(1)Sr5Ga octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Sr3GaO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.445
_cell_length_b   7.445
_cell_length_c   7.445
_cell_angle_alpha   125.904
_cell_angle_beta   125.904
_cell_angle_gamma   80.045
_symmetry_Int_Tables_number   1
_cell_volume   261.346
_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  0.834  0.334  0.168  1.0
  Sr  Sr1  1  0.334  0.166  0.500  1.0
  Sr  Sr2  1  0.666  0.834  0.500  1.0
  Sr  Sr3  1  0.166  0.666  0.832  1.0
  Sr  Sr4  1  0.250  0.250  0.000  1.0
  Sr  Sr5  1  0.750  0.750  0.000  1.0
  Ga  Ga6  1  0.750  0.250  0.500  1.0
  Ga  Ga7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.496  0.996  0.204  1.0
  O  O9  1  0.207  0.707  0.204  1.0
  O  O10  1  0.504  0.004  0.796  1.0
  O  O11  1  0.004  0.207  0.500  1.0
  O  O12  1  0.707  0.504  0.500  1.0
  O  O13  1  0.996  0.793  0.500  1.0
  O  O14  1  0.293  0.496  0.500  1.0
  O  O15  1  0.793  0.293  0.796  1.0
  F  F16  1  0.500  0.500  0.000  1.0
  F  F17  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Sr3GaO4F crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to six equivalent O(1) and two equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a distorted q6 geometry to eight equivalent O(1) and two equivalent F(1) atoms. Ga(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Ga(1) atom to form distorted OSr5Ga octahedra that share corners with four equivalent F(1)Sr6 octahedra, corners with ten equivalent O(1)Sr5Ga octahedra, edges with eight equivalent O(1)Sr5Ga octahedra, faces with two equivalent O(1)Sr5Ga octahedra, and faces with two equivalent F(1)Sr6 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. F(1) is bonded to two equivalent Sr(2) and four equivalent Sr(1) atoms to form FSr6 octahedra that share corners with six equivalent F(1)Sr6 octahedra, corners with sixteen equivalent O(1)Sr5Ga octahedra, and faces with eight equivalent O(1)Sr5Ga octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Sr3GaO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.445
_cell_length_b   7.445
_cell_length_c   7.445
_cell_angle_alpha   125.904
_cell_angle_beta   125.904
_cell_angle_gamma   80.045
_symmetry_Int_Tables_number   1
_cell_volume   261.346
_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  0.834  0.334  0.168  1.0
  Sr  Sr1  1  0.334  0.166  0.500  1.0
  Sr  Sr2  1  0.666  0.834  0.500  1.0
  Sr  Sr3  1  0.166  0.666  0.832  1.0
  Sr  Sr4  1  0.250  0.250  0.000  1.0
  Sr  Sr5  1  0.750  0.750  0.000  1.0
  Ga  Ga6  1  0.750  0.250  0.500  1.0
  Ga  Ga7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.496  0.996  0.204  1.0
  O  O9  1  0.207  0.707  0.204  1.0
  O  O10  1  0.504  0.004  0.796  1.0
  O  O11  1  0.004  0.207  0.500  1.0
  O  O12  1  0.707  0.504  0.500  1.0
  O  O13  1  0.996  0.793  0.500  1.0
  O  O14  1  0.293  0.496  0.500  1.0
  O  O15  1  0.793  0.293  0.796  1.0
  F  F16  1  0.500  0.500  0.000  1.0
  F  F17  1  0.000  0.000  0.000  1.0
[/CIF]
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