The crystal structure described by Sr4MgV2Fe2(AsO3)2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent As(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent As(1), two equivalent O(1), and two equivalent O(2) atoms. In the third Sr site, Sr(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. V(1) is bonded to one As(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted VAsO5 square pyramids that share corners with four equivalent V(1)AsO5 square pyramids and corners with four equivalent Fe(1,2)As4 tetrahedra. Fe(1,2) is bonded to four equivalent As(1) atoms to form distorted FeAs4 tetrahedra that share corners with four equivalent V(1)AsO5 square pyramids; corners with four equivalent Fe(1,2)As4 tetrahedra; and edges with four equivalent Fe(1,2)As4 tetrahedra. As(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1); one V(1); and four equivalent Fe(1,2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. 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 a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Mg(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Sr4MgV2Fe2(AsO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.129
_cell_length_b   4.127
_cell_length_c   16.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.126
_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  0.250  0.250  0.815  1.0
  Sr  Sr1  1  0.750  0.750  0.185  1.0
  Sr  Sr2  1  0.250  0.250  0.617  1.0
  Sr  Sr3  1  0.750  0.750  0.383  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  V  V5  1  0.750  0.750  0.697  1.0
  V  V6  1  0.250  0.250  0.303  1.0
  Fe  Fe7  1  0.250  0.750  1.000  1.0
  Fe  Fe8  1  0.750  0.250  1.000  1.0
  As  As9  1  0.750  0.750  0.898  1.0
  As  As10  1  0.250  0.250  0.102  1.0
  O  O11  1  0.250  0.750  0.697  1.0
  O  O12  1  0.750  0.250  0.708  1.0
  O  O13  1  0.750  0.250  0.292  1.0
  O  O14  1  0.250  0.750  0.303  1.0
  O  O15  1  0.750  0.750  0.549  1.0
  O  O16  1  0.250  0.250  0.451  1.0
[/CIF]
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The crystal structure described by Sr4MgV2Fe2(AsO3)2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent As(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent As(1), two equivalent O(1), and two equivalent O(2) atoms. In the third Sr site, Sr(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. V(1) is bonded to one As(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted VAsO5 square pyramids that share corners with four equivalent V(1)AsO5 square pyramids and corners with four equivalent Fe(1,2)As4 tetrahedra. Fe(1,2) is bonded to four equivalent As(1) atoms to form distorted FeAs4 tetrahedra that share corners with four equivalent V(1)AsO5 square pyramids; corners with four equivalent Fe(1,2)As4 tetrahedra; and edges with four equivalent Fe(1,2)As4 tetrahedra. As(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1); one V(1); and four equivalent Fe(1,2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. 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 a mixture of distorted corner, edge, and face-sharing OSr4V2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Mg(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Sr4MgV2Fe2(AsO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.129
_cell_length_b   4.127
_cell_length_c   16.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.126
_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  0.250  0.250  0.815  1.0
  Sr  Sr1  1  0.750  0.750  0.185  1.0
  Sr  Sr2  1  0.250  0.250  0.617  1.0
  Sr  Sr3  1  0.750  0.750  0.383  1.0
  Mg  Mg4  1  0.250  0.750  0.500  1.0
  V  V5  1  0.750  0.750  0.697  1.0
  V  V6  1  0.250  0.250  0.303  1.0
  Fe  Fe7  1  0.250  0.750  1.000  1.0
  Fe  Fe8  1  0.750  0.250  1.000  1.0
  As  As9  1  0.750  0.750  0.898  1.0
  As  As10  1  0.250  0.250  0.102  1.0
  O  O11  1  0.250  0.750  0.697  1.0
  O  O12  1  0.750  0.250  0.708  1.0
  O  O13  1  0.750  0.250  0.292  1.0
  O  O14  1  0.250  0.750  0.303  1.0
  O  O15  1  0.750  0.750  0.549  1.0
  O  O16  1  0.250  0.250  0.451  1.0
[/CIF]
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