The material structure described by Sr2NiO3F crystallizes in the tetragonal I4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form distorted corner-sharing NiO5F square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ni(1) atoms to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(1)Sr4Ni2 octahedra, corners with six equivalent O(2)Sr5Ni octahedra, edges with two equivalent O(1)Sr4Ni2 octahedra, faces with two equivalent O(2)Sr5Ni octahedra, and faces with four equivalent O(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-52°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(2), and one Ni(1) atom to form distorted OSr5Ni octahedra that share corners with four equivalent O(2)Sr5Ni octahedra, corners with twelve equivalent O(1)Sr4Ni2 octahedra, edges with four equivalent O(2)Sr5Ni octahedra, and faces with four equivalent O(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 19-52°. F(1) is bonded in a 6-coordinate geometry to one Sr(2), four equivalent Sr(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NiO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.112
_cell_length_b   7.112
_cell_length_c   7.112
_cell_angle_alpha   148.722
_cell_angle_beta   148.722
_cell_angle_gamma   44.820
_symmetry_Int_Tables_number   1
_cell_volume   96.667
_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  0.636  0.636  0.000  1.0
  Sr  Sr1  1  0.361  0.361  0.000  1.0
  Ni  Ni2  1  0.981  0.981  0.000  1.0
  O  O3  1  0.502  0.002  0.500  1.0
  O  O4  1  0.002  0.502  0.500  1.0
  O  O5  1  0.827  0.827  0.000  1.0
  F  F6  1  0.172  0.172  0.000  1.0
[/CIF]
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The material structure described by Sr2NiO3F crystallizes in the tetragonal I4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Ni(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form distorted corner-sharing NiO5F square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ni(1) atoms to form distorted OSr4Ni2 octahedra that share corners with two equivalent O(1)Sr4Ni2 octahedra, corners with six equivalent O(2)Sr5Ni octahedra, edges with two equivalent O(1)Sr4Ni2 octahedra, faces with two equivalent O(2)Sr5Ni octahedra, and faces with four equivalent O(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 17-52°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Sr(2), and one Ni(1) atom to form distorted OSr5Ni octahedra that share corners with four equivalent O(2)Sr5Ni octahedra, corners with twelve equivalent O(1)Sr4Ni2 octahedra, edges with four equivalent O(2)Sr5Ni octahedra, and faces with four equivalent O(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 19-52°. F(1) is bonded in a 6-coordinate geometry to one Sr(2), four equivalent Sr(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NiO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.112
_cell_length_b   7.112
_cell_length_c   7.112
_cell_angle_alpha   148.722
_cell_angle_beta   148.722
_cell_angle_gamma   44.820
_symmetry_Int_Tables_number   1
_cell_volume   96.667
_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  0.636  0.636  0.000  1.0
  Sr  Sr1  1  0.361  0.361  0.000  1.0
  Ni  Ni2  1  0.981  0.981  0.000  1.0
  O  O3  1  0.502  0.002  0.500  1.0
  O  O4  1  0.002  0.502  0.500  1.0
  O  O5  1  0.827  0.827  0.000  1.0
  F  F6  1  0.172  0.172  0.000  1.0
[/CIF]
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