The material described by K3NaMgCr2O8 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CrO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to two equivalent K(2), one Na(1), one Mg(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Na(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(1), three equivalent K(2), one Na(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one K(2), one Mg(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_K3NaMgCr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.051
_cell_length_b   6.051
_cell_length_c   7.701
_cell_angle_alpha   88.766
_cell_angle_beta   91.234
_cell_angle_gamma   113.673
_symmetry_Int_Tables_number   1
_cell_volume   258.137
_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
  K  K0  1  0.873  0.873  0.500  1.0
  K  K1  1  0.718  0.356  0.165  1.0
  K  K2  1  0.356  0.718  0.835  1.0
  Na  Na3  1  0.997  0.997  0.000  1.0
  Mg  Mg4  1  0.357  0.357  0.500  1.0
  Cr  Cr5  1  0.683  0.338  0.733  1.0
  Cr  Cr6  1  0.338  0.683  0.267  1.0
  O  O7  1  0.360  0.236  0.744  1.0
  O  O8  1  0.774  0.123  0.803  1.0
  O  O9  1  0.820  0.611  0.826  1.0
  O  O10  1  0.123  0.774  0.197  1.0
  O  O11  1  0.611  0.820  0.174  1.0
  O  O12  1  0.236  0.360  0.256  1.0
  O  O13  1  0.379  0.695  0.496  1.0
  O  O14  1  0.695  0.379  0.504  1.0
[/CIF]
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The material described by K3NaMgCr2O8 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Cr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CrO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to two equivalent K(2), one Na(1), one Mg(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Na(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(1), three equivalent K(2), one Na(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one K(2), one Mg(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_K3NaMgCr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.051
_cell_length_b   6.051
_cell_length_c   7.701
_cell_angle_alpha   88.766
_cell_angle_beta   91.234
_cell_angle_gamma   113.673
_symmetry_Int_Tables_number   1
_cell_volume   258.137
_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
  K  K0  1  0.873  0.873  0.500  1.0
  K  K1  1  0.718  0.356  0.165  1.0
  K  K2  1  0.356  0.718  0.835  1.0
  Na  Na3  1  0.997  0.997  0.000  1.0
  Mg  Mg4  1  0.357  0.357  0.500  1.0
  Cr  Cr5  1  0.683  0.338  0.733  1.0
  Cr  Cr6  1  0.338  0.683  0.267  1.0
  O  O7  1  0.360  0.236  0.744  1.0
  O  O8  1  0.774  0.123  0.803  1.0
  O  O9  1  0.820  0.611  0.826  1.0
  O  O10  1  0.123  0.774  0.197  1.0
  O  O11  1  0.611  0.820  0.174  1.0
  O  O12  1  0.236  0.360  0.256  1.0
  O  O13  1  0.379  0.695  0.496  1.0
  O  O14  1  0.695  0.379  0.504  1.0
[/CIF]
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