The structure described by KMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Mg(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.998
_cell_length_c   9.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.715
_cell_formula_units_Z   4
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
  K  K0  1  0.007  0.966  0.750  1.0
  K  K1  1  0.507  0.534  0.250  1.0
  K  K2  1  0.493  0.466  0.750  1.0
  K  K3  1  0.993  0.034  0.250  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.500  0.500  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.500  0.000  0.000  1.0
  Cl  Cl8  1  0.287  0.713  0.974  1.0
  Cl  Cl9  1  0.787  0.787  0.026  1.0
  Cl  Cl10  1  0.213  0.213  0.526  1.0
  Cl  Cl11  1  0.713  0.287  0.474  1.0
  Cl  Cl12  1  0.051  0.494  0.250  1.0
  Cl  Cl13  1  0.551  0.006  0.750  1.0
  Cl  Cl14  1  0.449  0.994  0.250  1.0
  Cl  Cl15  1  0.949  0.506  0.750  1.0
  Cl  Cl16  1  0.713  0.287  0.026  1.0
  Cl  Cl17  1  0.213  0.213  0.974  1.0
  Cl  Cl18  1  0.787  0.787  0.474  1.0
  Cl  Cl19  1  0.287  0.713  0.526  1.0
[/CIF]
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The structure described by KMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Mg(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMgCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.998
_cell_length_c   9.916
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   482.715
_cell_formula_units_Z   4
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
  K  K0  1  0.007  0.966  0.750  1.0
  K  K1  1  0.507  0.534  0.250  1.0
  K  K2  1  0.493  0.466  0.750  1.0
  K  K3  1  0.993  0.034  0.250  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.500  0.500  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.500  0.000  0.000  1.0
  Cl  Cl8  1  0.287  0.713  0.974  1.0
  Cl  Cl9  1  0.787  0.787  0.026  1.0
  Cl  Cl10  1  0.213  0.213  0.526  1.0
  Cl  Cl11  1  0.713  0.287  0.474  1.0
  Cl  Cl12  1  0.051  0.494  0.250  1.0
  Cl  Cl13  1  0.551  0.006  0.750  1.0
  Cl  Cl14  1  0.449  0.994  0.250  1.0
  Cl  Cl15  1  0.949  0.506  0.750  1.0
  Cl  Cl16  1  0.713  0.287  0.026  1.0
  Cl  Cl17  1  0.213  0.213  0.974  1.0
  Cl  Cl18  1  0.787  0.787  0.474  1.0
  Cl  Cl19  1  0.287  0.713  0.526  1.0
[/CIF]
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