The compound described by K4MgTi2O6 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second K site, K(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. Mg(1) is bonded in a bent 120 degrees geometry to two equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted edge-sharing TiO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Mg(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to two equivalent K(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_K4MgTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   6.981
_cell_length_c   6.981
_cell_angle_alpha   108.772
_cell_angle_beta   97.992
_cell_angle_gamma   97.992
_symmetry_Int_Tables_number   1
_cell_volume   253.766
_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  0.164  0.521  0.941  1.0
  K  K1  1  0.289  0.870  0.512  1.0
  K  K2  1  0.711  0.488  0.130  1.0
  K  K3  1  0.836  0.059  0.479  1.0
  Mg  Mg4  1  0.500  0.436  0.564  1.0
  Ti  Ti5  1  0.728  0.931  0.931  1.0
  Ti  Ti6  1  0.272  0.069  0.069  1.0
  O  O7  1  0.646  0.732  0.676  1.0
  O  O8  1  0.354  0.324  0.268  1.0
  O  O9  1  0.500  0.104  0.896  1.0
  O  O10  1  0.000  0.883  0.117  1.0
  O  O11  1  0.000  0.108  0.892  1.0
  O  O12  1  0.500  0.883  0.117  1.0
[/CIF]
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The compound described by K4MgTi2O6 crystallizes in the monoclinic C2 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second K site, K(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. Mg(1) is bonded in a bent 120 degrees geometry to two equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted edge-sharing TiO5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Mg(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to two equivalent K(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_K4MgTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   6.981
_cell_length_c   6.981
_cell_angle_alpha   108.772
_cell_angle_beta   97.992
_cell_angle_gamma   97.992
_symmetry_Int_Tables_number   1
_cell_volume   253.766
_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  0.164  0.521  0.941  1.0
  K  K1  1  0.289  0.870  0.512  1.0
  K  K2  1  0.711  0.488  0.130  1.0
  K  K3  1  0.836  0.059  0.479  1.0
  Mg  Mg4  1  0.500  0.436  0.564  1.0
  Ti  Ti5  1  0.728  0.931  0.931  1.0
  Ti  Ti6  1  0.272  0.069  0.069  1.0
  O  O7  1  0.646  0.732  0.676  1.0
  O  O8  1  0.354  0.324  0.268  1.0
  O  O9  1  0.500  0.104  0.896  1.0
  O  O10  1  0.000  0.883  0.117  1.0
  O  O11  1  0.000  0.108  0.892  1.0
  O  O12  1  0.500  0.883  0.117  1.0
[/CIF]
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