The compound described by Sr4MgNi2(O3Cl)2 crystallizes in the tetragonal P4mm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 10-coordinate geometry to one Mg(1), four equivalent O(1), one Cl(2), and four equivalent Cl(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent Cl(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to one Sr(3) and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(3), two equivalent Mg(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Sr(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Ni(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted square co-planar geometry to four equivalent Sr(3) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Sr(3) and four equivalent Sr(4) atoms. is represented by the CIF file [CIF]
data_Sr4MgNi2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   3.878
_cell_length_c   16.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.340
_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  0.952  1.0
  Sr  Sr1  1  0.750  0.750  0.132  1.0
  Sr  Sr2  1  0.250  0.250  0.611  1.0
  Sr  Sr3  1  0.750  0.750  0.337  1.0
  Mg  Mg4  1  0.250  0.250  0.775  1.0
  Ni  Ni5  1  0.750  0.750  0.784  1.0
  Ni  Ni6  1  0.250  0.250  0.236  1.0
  Cl  Cl7  1  0.750  0.750  0.560  1.0
  Cl  Cl8  1  0.250  0.250  0.431  1.0
  O  O9  1  0.250  0.750  0.744  1.0
  O  O10  1  0.750  0.250  0.744  1.0
  O  O11  1  0.750  0.250  0.243  1.0
  O  O12  1  0.250  0.750  0.244  1.0
  O  O13  1  0.750  0.750  0.907  1.0
  O  O14  1  0.250  0.250  0.083  1.0
[/CIF]
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The compound described by Sr4MgNi2(O3Cl)2 crystallizes in the tetragonal P4mm space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. In the third Sr site, Sr(3) is bonded in a 10-coordinate geometry to one Mg(1), four equivalent O(1), one Cl(2), and four equivalent Cl(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent Cl(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to one Sr(3) and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(4) and four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(3), two equivalent Mg(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Ni2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Sr(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(2), and one Ni(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted square co-planar geometry to four equivalent Sr(3) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Sr(3) and four equivalent Sr(4) atoms. is represented by the CIF file [CIF]
data_Sr4MgNi2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   3.878
_cell_length_c   16.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.340
_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  0.952  1.0
  Sr  Sr1  1  0.750  0.750  0.132  1.0
  Sr  Sr2  1  0.250  0.250  0.611  1.0
  Sr  Sr3  1  0.750  0.750  0.337  1.0
  Mg  Mg4  1  0.250  0.250  0.775  1.0
  Ni  Ni5  1  0.750  0.750  0.784  1.0
  Ni  Ni6  1  0.250  0.250  0.236  1.0
  Cl  Cl7  1  0.750  0.750  0.560  1.0
  Cl  Cl8  1  0.250  0.250  0.431  1.0
  O  O9  1  0.250  0.750  0.744  1.0
  O  O10  1  0.750  0.250  0.744  1.0
  O  O11  1  0.750  0.250  0.243  1.0
  O  O12  1  0.250  0.750  0.244  1.0
  O  O13  1  0.750  0.750  0.907  1.0
  O  O14  1  0.250  0.250  0.083  1.0
[/CIF]
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