The material described by K4MgTi2O6 crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second K site, K(2) is bonded in a 3-coordinate geometry to one O(1), one O(4), and two equivalent O(3) atoms. Mg(1) is bonded in a water-like geometry to one O(1) and one O(2) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mg(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent K(1), one Mg(1), and one Ti(2) atom. In the third O site, O(3) is bonded to one K(1), two equivalent K(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OK3Ti2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_K4MgTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   6.791
_cell_length_c   6.791
_cell_angle_alpha   106.160
_cell_angle_beta   80.419
_cell_angle_gamma   80.419
_symmetry_Int_Tables_number   1
_cell_volume   243.297
_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  0.238  0.421  0.760  1.0
  K  K1  1  0.238  0.760  0.421  1.0
  K  K2  1  0.691  0.490  0.019  1.0
  K  K3  1  0.691  0.019  0.490  1.0
  Mg  Mg4  1  0.819  0.498  0.498  1.0
  Ti  Ti5  1  0.809  0.959  0.959  1.0
  Ti  Ti6  1  0.253  0.093  0.093  1.0
  O  O7  1  0.894  0.726  0.726  1.0
  O  O8  1  0.145  0.325  0.325  1.0
  O  O9  1  0.526  0.145  0.912  1.0
  O  O10  1  0.031  0.902  0.136  1.0
  O  O11  1  0.031  0.136  0.902  1.0
  O  O12  1  0.526  0.912  0.145  1.0
[/CIF]
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The material described by K4MgTi2O6 crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second K site, K(2) is bonded in a 3-coordinate geometry to one O(1), one O(4), and two equivalent O(3) atoms. Mg(1) is bonded in a water-like geometry to one O(1) and one O(2) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent K(2), one Mg(1), and one Ti(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent K(1), one Mg(1), and one Ti(2) atom. In the third O site, O(3) is bonded to one K(1), two equivalent K(2), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing OK3Ti2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one K(2), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_K4MgTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   6.791
_cell_length_c   6.791
_cell_angle_alpha   106.160
_cell_angle_beta   80.419
_cell_angle_gamma   80.419
_symmetry_Int_Tables_number   1
_cell_volume   243.297
_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  0.238  0.421  0.760  1.0
  K  K1  1  0.238  0.760  0.421  1.0
  K  K2  1  0.691  0.490  0.019  1.0
  K  K3  1  0.691  0.019  0.490  1.0
  Mg  Mg4  1  0.819  0.498  0.498  1.0
  Ti  Ti5  1  0.809  0.959  0.959  1.0
  Ti  Ti6  1  0.253  0.093  0.093  1.0
  O  O7  1  0.894  0.726  0.726  1.0
  O  O8  1  0.145  0.325  0.325  1.0
  O  O9  1  0.526  0.145  0.912  1.0
  O  O10  1  0.031  0.902  0.136  1.0
  O  O11  1  0.031  0.136  0.902  1.0
  O  O12  1  0.526  0.912  0.145  1.0
[/CIF]
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