The crystal structure described by Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. V(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing VO5 square pyramids. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(2) and one V(1) atom to form distorted OSr5V octahedra that share corners with four equivalent O(1)Sr5V octahedra, corners with twelve equivalent O(2)Sr4V2 octahedra, edges with eight equivalent O(1)Sr5V octahedra, and faces with four equivalent O(2)Sr4V2 octahedra. The corner-sharing octahedral tilt angles range from 9-57°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms to form distorted OSr4V2 octahedra that share corners with two equivalent O(2)Sr4V2 octahedra, corners with six equivalent O(1)Sr5V octahedra, edges with two equivalent O(2)Sr4V2 octahedra, faces with two equivalent O(1)Sr5V octahedra, and faces with four equivalent O(2)Sr4V2 octahedra. The corner-sharing octahedral tilt angles range from 14-57°. is represented by the CIF file [CIF]
data_Sr2VFeAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.014
_cell_length_b   4.016
_cell_length_c   16.477
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   265.609
_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  0.250  0.250  0.799  1.0
  Sr  Sr1  1  0.750  0.750  0.201  1.0
  Sr  Sr2  1  0.250  0.250  0.580  1.0
  Sr  Sr3  1  0.750  0.750  0.420  1.0
  V  V4  1  0.750  0.750  0.688  1.0
  V  V5  1  0.250  0.250  0.312  1.0
  Fe  Fe6  1  0.250  0.750  0.000  1.0
  Fe  Fe7  1  0.750  0.250  0.000  1.0
  As  As8  1  0.750  0.750  0.900  1.0
  As  As9  1  0.250  0.250  0.100  1.0
  O  O10  1  0.750  0.750  0.567  1.0
  O  O11  1  0.250  0.250  0.433  1.0
  O  O12  1  0.250  0.750  0.703  1.0
  O  O13  1  0.750  0.250  0.703  1.0
  O  O14  1  0.750  0.250  0.297  1.0
  O  O15  1  0.250  0.750  0.297  1.0
[/CIF]
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The crystal structure described by Sr2VFeAsO3 crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent As(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. V(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing VO5 square pyramids. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. As(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Fe(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(2) and one V(1) atom to form distorted OSr5V octahedra that share corners with four equivalent O(1)Sr5V octahedra, corners with twelve equivalent O(2)Sr4V2 octahedra, edges with eight equivalent O(1)Sr5V octahedra, and faces with four equivalent O(2)Sr4V2 octahedra. The corner-sharing octahedral tilt angles range from 9-57°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms to form distorted OSr4V2 octahedra that share corners with two equivalent O(2)Sr4V2 octahedra, corners with six equivalent O(1)Sr5V octahedra, edges with two equivalent O(2)Sr4V2 octahedra, faces with two equivalent O(1)Sr5V octahedra, and faces with four equivalent O(2)Sr4V2 octahedra. The corner-sharing octahedral tilt angles range from 14-57°. is represented by the CIF file [CIF]
data_Sr2VFeAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.014
_cell_length_b   4.016
_cell_length_c   16.477
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   265.609
_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  0.250  0.250  0.799  1.0
  Sr  Sr1  1  0.750  0.750  0.201  1.0
  Sr  Sr2  1  0.250  0.250  0.580  1.0
  Sr  Sr3  1  0.750  0.750  0.420  1.0
  V  V4  1  0.750  0.750  0.688  1.0
  V  V5  1  0.250  0.250  0.312  1.0
  Fe  Fe6  1  0.250  0.750  0.000  1.0
  Fe  Fe7  1  0.750  0.250  0.000  1.0
  As  As8  1  0.750  0.750  0.900  1.0
  As  As9  1  0.250  0.250  0.100  1.0
  O  O10  1  0.750  0.750  0.567  1.0
  O  O11  1  0.250  0.250  0.433  1.0
  O  O12  1  0.250  0.750  0.703  1.0
  O  O13  1  0.750  0.250  0.703  1.0
  O  O14  1  0.750  0.250  0.297  1.0
  O  O15  1  0.250  0.750  0.297  1.0
[/CIF]
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