The compound described by Sr4MgNi2(O3Cl)2 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(6), two equivalent O(1), and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(3), and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one Cl(2) atom. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to two equivalent O(3), two equivalent O(4), and one Cl(1) atom. Mg(1) is bonded to one O(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted corner-sharing MgCl4O trigonal bipyramids. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded in a T-shaped geometry to one O(6) and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ni(1) atoms to form OSr4Ni2 octahedra that share corners with two equivalent O(1)Sr4Ni2 octahedra, corners with two equivalent O(6)Sr5Ni octahedra, and edges with two equivalent O(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 5-47°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(3) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ni(2) atoms to form OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra, corners with four equivalent O(6)Sr5Ni octahedra, edges with two equivalent O(3)Sr4Ni2 octahedra, and faces with two equivalent O(6)Sr5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-65°. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Sr(4) and one Mg(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Sr(2), four equivalent Sr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded to one Sr(1), four equivalent Sr(2), and one Ni(2) atom to form distorted OSr5Ni octahedra that share corners with two equivalent O(1)Sr4Ni2 octahedra, corners with four equivalent O(3)Sr4Ni2 octahedra, corners with four equivalent O(6)Sr5Ni octahedra, edges with four equivalent O(6)Sr5Ni octahedra, and faces with two equivalent O(3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 2-65°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Sr(4) and two equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to one Sr(3) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4MgNi2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.548
_cell_length_b   3.747
_cell_length_c   16.427
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.975
_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  0.906  1.0
  Sr  Sr1  1  0.750  0.750  0.064  1.0
  Sr  Sr2  1  0.250  0.250  0.706  1.0
  Sr  Sr3  1  0.750  0.750  0.273  1.0
  Mg  Mg4  1  0.250  0.750  0.422  1.0
  Ni  Ni5  1  0.750  0.750  0.806  1.0
  Ni  Ni6  1  0.250  0.250  0.181  1.0
  Cl  Cl7  1  0.750  0.750  0.445  1.0
  Cl  Cl8  1  0.250  0.250  0.525  1.0
  O  O9  1  0.250  0.750  0.799  1.0
  O  O10  1  0.750  0.250  0.761  1.0
  O  O11  1  0.750  0.250  0.182  1.0
  O  O12  1  0.250  0.750  0.300  1.0
  O  O13  1  0.750  0.750  0.927  1.0
  O  O14  1  0.250  0.250  0.067  1.0
[/CIF]
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The compound described by Sr4MgNi2(O3Cl)2 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one O(6), two equivalent O(1), and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(3), and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one Cl(2) atom. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to two equivalent O(3), two equivalent O(4), and one Cl(1) atom. Mg(1) is bonded to one O(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form distorted corner-sharing MgCl4O trigonal bipyramids. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded in a T-shaped geometry to one O(6) and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Ni(1) atoms to form OSr4Ni2 octahedra that share corners with two equivalent O(1)Sr4Ni2 octahedra, corners with two equivalent O(6)Sr5Ni octahedra, and edges with two equivalent O(1)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 5-47°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(3) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(4), and two equivalent Ni(2) atoms to form OSr4Ni2 octahedra that share corners with two equivalent O(3)Sr4Ni2 octahedra, corners with four equivalent O(6)Sr5Ni octahedra, edges with two equivalent O(3)Sr4Ni2 octahedra, and faces with two equivalent O(6)Sr5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-65°. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Sr(4) and one Mg(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to one Sr(2), four equivalent Sr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded to one Sr(1), four equivalent Sr(2), and one Ni(2) atom to form distorted OSr5Ni octahedra that share corners with two equivalent O(1)Sr4Ni2 octahedra, corners with four equivalent O(3)Sr4Ni2 octahedra, corners with four equivalent O(6)Sr5Ni octahedra, edges with four equivalent O(6)Sr5Ni octahedra, and faces with two equivalent O(3)Sr4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 2-65°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Sr(4) and two equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to one Sr(3) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4MgNi2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.548
_cell_length_b   3.747
_cell_length_c   16.427
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.975
_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  0.906  1.0
  Sr  Sr1  1  0.750  0.750  0.064  1.0
  Sr  Sr2  1  0.250  0.250  0.706  1.0
  Sr  Sr3  1  0.750  0.750  0.273  1.0
  Mg  Mg4  1  0.250  0.750  0.422  1.0
  Ni  Ni5  1  0.750  0.750  0.806  1.0
  Ni  Ni6  1  0.250  0.250  0.181  1.0
  Cl  Cl7  1  0.750  0.750  0.445  1.0
  Cl  Cl8  1  0.250  0.250  0.525  1.0
  O  O9  1  0.250  0.750  0.799  1.0
  O  O10  1  0.750  0.250  0.761  1.0
  O  O11  1  0.750  0.250  0.182  1.0
  O  O12  1  0.250  0.750  0.300  1.0
  O  O13  1  0.750  0.750  0.927  1.0
  O  O14  1  0.250  0.250  0.067  1.0
[/CIF]
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